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Compound Detail

CHEMBL4441387

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CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441387
Phase Preclinical
Structure Type MOL
InChI Key YBXLQOBTRHFZQO-RVDMUPIBSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.86
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO3
MW 363.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.19

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.7 6.31 200.0 6
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 4.41 4.405 39000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 IC50 = 200.0 nM 6.7 Inhibition of AKR1C3 in human HL60 cells assessed as potentiation of etoposide-i... 27563402
Aldo-keto reductase family 1 member C3 IC50 = 326.0 nM 6.49 Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 measur... 30836001
Aldo-keto reductase family 1 member C3 IC50 = 398.11 nM 6.4 Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tet... 27563402
Aldo-keto reductase family 1 member C3 IC50 = 420.0 nM 6.38 Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) u... 30836001
Aldo-keto reductase family 1 member C3 IC50 = 450.0 nM 6.35 Inhibition of AKR1C3 in human HL60 cells assessed as potentiation of etoposide-i... 27563402
Aldo-keto reductase family 1 member C3 IC50 = 2880.0 nM 5.54 Inhibition of AKR1C3 in human KG1a cells assessed as potentiation of etoposide-i... 27563402
Aldo-keto reductase family 1 member C2 IC50 = 39000.0 nM 4.41 Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) u... 30836001
Aldo-keto reductase family 1 member C2 IC50 = 39810.72 nM 4.4 Inhibition of recombinant AKR1C2 (unknown origin) assessed as reduction in S-tet... 27563402

Literature References

PubMed DOI Target Context # Activities
27563402 10.1021/acsmedchemlett.6b00163 Aldo-keto reductase family 1 member C3 14
30836001 10.1021/acs.jmedchem.9b00090 Aldo-keto reductase family 1 member C3 2
30836001 10.1021/acs.jmedchem.9b00090 Aldo-keto reductase family 1 member C2 1
30836001 10.1021/acs.jmedchem.9b00090 Unchecked 1
27563402 10.1021/acsmedchemlett.6b00163 HL-60 1
27563402 10.1021/acsmedchemlett.6b00163 KG-1a 1
27563402 10.1021/acsmedchemlett.6b00163 Aldo-keto reductase family 1 member C2 1
27563402 10.1021/acsmedchemlett.6b00163 Unchecked 1

Data from ChEMBL 36 via Core Engine