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ID: ALA1712867
Max Phase: Preclinical
Molecular Formula: C18H18N2
Molecular Weight: 262.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1
Standard InChI: InChI=1S/C18H18N2/c1-2-6-14(7-3-1)12-20-11-10-18-16(13-20)15-8-4-5-9-17(15)19-18/h1-9,19H,10-13H2
Standard InChI Key: TWZCZLLZJDKWFN-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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SN12C 47755 Activities
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MDA-N 28205 Activities
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NCI-H23 49055 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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DU-145 51482 Activities
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SF-539 44845 Activities
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SK-MEL-5 47095 Activities
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|---|
Malme-3M 44254 Activities
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|---|
K562 73714 Activities
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OVCAR-3 48710 Activities
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A498 42825 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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|---|
OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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SR 39847 Activities
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MDA-MB-231 73002 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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M19-MEL 15326 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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KM12 47707 Activities
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XF498 12972 Activities
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RPMI-8226 44974 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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KM-20L2 14967 Activities
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SNB-75 44215 Activities
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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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EKVX 44102 Activities
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MCF7 126967 Activities
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LXFL 529 14112 Activities
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DMS-114 15429 Activities
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PC-3 62116 Activities
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T47D 39041 Activities
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SK-OV-3 52876 Activities
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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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RXF 631 11415 Activities
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786-0 47912 Activities
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SNB-78 14240 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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UACC-257 46019 Activities
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NCI-H226 44470 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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RXF 393 41971 Activities
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SN12K1 1050 Activities
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HOP-18 11577 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Acetylcholinesterase 18204 Activities
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Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha6/alpha3/beta4 315 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cholinesterase 8742 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 262.36 | Molecular Weight (Monoisotopic): 262.1470 | AlogP: 3.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 19.03 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 3.47 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Schwarthoff S, Tischer N, Sager H, Schätz B, Rohrbach MM, Raztsou I, Robaa D, Gaube F, Arndt HD, Winckler T.. (2021) Evaluation of γ-carboline-phenothiazine conjugates as simultaneous NMDA receptor blockers and cholinesterase inhibitors., 46 [PMID:34391122] [10.1016/j.bmc.2021.116355] |
Source
Source(2):