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ID: ALA5090394
Max Phase: Preclinical
Molecular Formula: C24H22ClFN6O3
Molecular Weight: 496.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
Standard InChI: InChI=1S/C24H22ClFN6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-18(16)25)21-19(26)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/t15-,20-
Standard InChI Key: QKNBRNSGPNCARD-SGNKCFNYSA-N
Associated Targets(Human)
SIK2 Tchem Serine/threonine-protein kinase SIK2 (1467 Activities)
SIK3 Tchem Serine/threonine-protein kinase SIK3 (566 Activities)
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SIK1 Tchem Serine/threonine-protein kinase SIK1 (1440 Activities)
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STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)
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STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)
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STK24 Tchem Serine/threonine-protein kinase 24 (980 Activities)
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STK26 Tchem Serine/threonine-protein kinase MST4 (1915 Activities)
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PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)
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MAP4K5 Tchem Mitogen-activated protein kinase kinase kinase kinase 5 (1523 Activities)
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PAK3 Tchem Serine/threonine-protein kinase PAK 3 (1514 Activities)
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PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)
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NLK Tchem Serine/threonine protein kinase NLK (977 Activities)
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PKN3 Tchem Serine/threonine-protein kinase N3 (166 Activities)
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MAP2K4 Tchem Dual specificity mitogen-activated protein kinase kinase 4 (1051 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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MELK Tchem Maternal embryonic leucine zipper kinase (3491 Activities)
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SK-OV-3 (52876 Activities)
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Panel NCI-60 (60 carcinoma cell lines) (1088 Activities)
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HeLa (62764 Activities)
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HEK-293T (167025 Activities)
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Fibroblast (163371 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 496.93 | Molecular Weight (Monoisotopic): 496.1426 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.18 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.00 | CX LogP: 2.84 | CX LogD: 1.24 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -0.91 |
References
| 1. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (NanoBRET), [10.6019/CHEMBL5058541] |
| 2. Tesch R, Rak M, Raab M, Berger LM, Kronenberger T, Joerger AC, Berger BT, Abdi I, Hanke T, Poso A, Strebhardt K, Sanhaji M, Knapp S.. (2021) Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors., 64 (12.0): [PMID:34086472] [10.1021/acs.jmedchem.0c02144] |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 4. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):