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Compounds
ALA244693

(6-carboxymethyl-9-ethyl-9H-carbazol-3-yl)-acetic acid

ID: ALA244693

Chembl Id: CHEMBL244693

PubChem CID: 872330

Max Phase: Preclinical

Molecular Formula: C18H17NO4

Molecular Weight: 311.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21

Standard InChI: InChI=1S/C18H17NO4/c1-2-19-15-5-3-11(9-17(20)21)7-13(15)14-8-12(10-18(22)23)4-6-16(14)19/h3-8H,2,9-10H2,1H3,(H,20,21)(H,22,23)

Standard InChI Key: SPUIFQHIGRNTFJ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA244693
2-[6-(Carboxymethyl)-9-ethyl-3-carbazolyl]acetic acid

Associated Targets(Human)

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

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

Discover Target: KDM4E

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

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

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

Associated Targets(non-human)

ACP1 Low molecular weight phosphotyrosine protein phosphatase (42 Activities)

Discover Target: ACP1

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)

Discover Target: clpP

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

Molecule Features

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

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

Calculated Properties

Molecular Weight: 311.34	Molecular Weight (Monoisotopic): 311.1158	AlogP: 3.07	#Rotatable Bonds: 5
Polar Surface Area: 79.53	Molecular Species: ACID	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 4.42	CX Basic pKa: ┄	CX LogP: 2.95	CX LogD: -2.28
Aromatic Rings: 3	Heavy Atoms: 23	QED Weighted: 0.76	Np Likeness Score: -0.42

References

1. Vidal D, Blobel J, Pérez Y, Thormann M, Pons M.. (2007) Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase., 42 (8): [PMID:17367895] [10.1016/j.ejmech.2007.01.017]
2. PubChem BioAssay data set,

Source

Source(2):