SID14727719

ID: ALA1541441

Chembl Id: CHEMBL1541441

PubChem CID: 9499902

Max Phase: Preclinical

Molecular Formula: C26H20ClN3O4

Molecular Weight: 473.92

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N

Standard InChI: InChI=1S/C26H20ClN3O4/c1-33-24(31)22-23(25(32)34-2)29(15-28)30(17-13-11-16(27)12-14-17)26(22)20-9-5-3-7-18(20)19-8-4-6-10-21(19)26/h3-14,22-23H,1-2H3/t22-,23-/m0/s1

Standard InChI Key: QWMXMGMTHNMWGS-GOTSBHOMSA-N

Associated Targets(Human)

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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microRNA 21 (64692 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

Discover Target: RAB9A

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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BJ (6930 Activities)

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MAPT Tclin Microtubule-associated protein tau (95507 Activities)

Discover Target: MAPT

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)

Discover Target: NPSR1

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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Discover Target: NFE2L2

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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)

Discover Target: HKDC1

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XBP1 Tchem X-box-binding protein 1 (1001 Activities)

Discover Target: XBP1

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GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)

Discover Target: GPR55

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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ITGA4 Tclin Integrin alpha-4 (295 Activities)

Discover Target: ITGA4

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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HepG2 (196354 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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HEK293 (82097 Activities)

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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)

Discover Target: HSPA5

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Hsf1 Heat shock factor protein 1 (5445 Activities)

Discover Target: Hsf1

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)

Discover Target: Ddit3

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dnaB Replicative DNA helicase (4206 Activities)

Discover Target: dnaB

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Plasmodium falciparum (966862 Activities)

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recA Protein RecA (2211 Activities)

Discover Target: recA

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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bla(tem-2) Beta Lactamase (819 Activities)

Discover Target: bla(tem-2)

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Natural Product: No	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

Natural Product: No

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

Calculated Properties

Molecular Weight: 473.92	Molecular Weight (Monoisotopic): 473.1142	AlogP: 4.11	#Rotatable Bonds: 3
Polar Surface Area: 82.87	Molecular Species: NEUTRAL	HBA: 7	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.12	CX Basic pKa:	CX LogP: 4.61	CX LogD: 4.61
Aromatic Rings: 3	Heavy Atoms: 34	QED Weighted: 0.42	Np Likeness Score: -0.15

SID14727719

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source