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Compound Detail

CHEMBL193589

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CCOc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193589
Phase Preclinical
Structure Type MOL
InChI Key OLBWJBMIMUGGOB-UHFFFAOYSA-N
12
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

376.2
MW (Da)
4.57
ALogP
6
HBA
2
HBD
86.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15Cl2N5O
MW 376.25
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.50

Activity Summary

IC50 15 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Daudi
CHEMBL614281
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 7.7 7.4 20.0 2
IM-9
CHEMBL614584
 IC50 7.7 7.7 20.0 1
HL-60
CHEMBL383
 IC50 7.52 7.52 30.0 1
K562
CHEMBL385
 IC50 7.52 7.52 30.0 1
Jurkat
CHEMBL397
 IC50 7.52 7.52 30.0 1
DU-145
CHEMBL613508
 IC50 7.52 7.52 30.0 1
SK-OV-3
CHEMBL614925
 IC50 7.5 7.5 32.0 1
AN3-CA
CHEMBL1075392
 IC50 7.48 7.48 33.0 1
MCF7
CHEMBL387
 IC50 7.3 7.3 50.0 1
HEC-1-A
CHEMBL4296424
 IC50 7.27 7.27 54.0 1
1-acyl-sn-glycerol-3-phosphate acyltransferase beta
CHEMBL4772
 IC50 6.85 6.76 140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Daudi IC50 = 10.0 nM 8.0 Cytotoxicity against human Daudi cells assessed as cell growth inhibition 35981459
IM-9 IC50 = 20.0 nM 7.7 Cytotoxicity against human IM-9 cells assessed as cell growth inhibition 35981459
Unchecked IC50 = 20.0 nM 7.7 Cytotoxicity against mouse LL2 cells assessed as cell growth inhibition 35981459
K562 IC50 = 30.0 nM 7.52 Cytotoxicity against human K562 cells assessed as cell growth inhibition 35981459
Jurkat IC50 = 30.0 nM 7.52 Cytotoxicity against human Jurkat cells assessed as cell growth inhibition 35981459
HL-60 IC50 = 30.0 nM 7.52 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition 35981459
DU-145 IC50 = 30.0 nM 7.52 Cytotoxicity against human DU-145 cells assessed as cell growth inhibition 35981459
SK-OV-3 IC50 = 32.0 nM 7.5 Cytotoxicity against human SK-OV-3 cells assessed as cell growth inhibition 35981459
AN3-CA IC50 = 33.0 nM 7.48 Cytotoxicity against human AN3-CA cells assessed as cell growth inhibition 35981459
MCF7 IC50 = 50.0 nM 7.3 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition 35981459
HEC-1-A IC50 = 54.0 nM 7.27 Cytotoxicity against human HEC-1-A cells assessed as cell growth inhibition 35981459
Unchecked IC50 = 80.0 nM 7.1 Cytotoxicity against human MHOC-59 cell assessed as cell growth inhibition 35981459
1-acyl-sn-glycerol-3-phosphate acyltransferase beta IC50 = 140.0 nM 6.85 Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme ov... 16143520
1-acyl-sn-glycerol-3-phosphate acyltransferase beta IC50 = 140.0 nM 6.85 Inhibition of human LPAAT-beta by cell-free colorimetric assay 35981459
1-acyl-sn-glycerol-3-phosphate acyltransferase beta IC50 = 260.0 nM 6.58 Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme ov... 16143520

Literature References

PubMed DOI Target Context # Activities
16143520 10.1016/j.bmcl.2005.07.055 1-acyl-sn-glycerol-3-phosphate acyltransferase beta 2
35981459 10.1016/j.ejmech.2022.114645 Unchecked 2
35981459 10.1016/j.ejmech.2022.114645 1-acyl-sn-glycerol-3-phosphate acyltransferase beta 1
35981459 10.1016/j.ejmech.2022.114645 IM-9 1
35981459 10.1016/j.ejmech.2022.114645 K562 1
35981459 10.1016/j.ejmech.2022.114645 Jurkat 1
35981459 10.1016/j.ejmech.2022.114645 Daudi 1
35981459 10.1016/j.ejmech.2022.114645 HL-60 1
35981459 10.1016/j.ejmech.2022.114645 MCF7 1
35981459 10.1016/j.ejmech.2022.114645 DU-145 1
35981459 10.1016/j.ejmech.2022.114645 SK-OV-3 1
35981459 10.1016/j.ejmech.2022.114645 AN3-CA 1
35981459 10.1016/j.ejmech.2022.114645 HEC-1-A 1

Data from ChEMBL 36 via Core Engine