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Compound Detail

CHEMBL4461807

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COc1cc(N2CCC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461807
Phase Preclinical
Structure Type MOL
InChI Key MCSAMTILYJAPSD-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.9
MW (Da)
4.32
ALogP
7
HBA
3
HBD
108.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN6O3
MW 452.90
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

IC50 6 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC78
CHEMBL4296421
 IC50 6.64 6.64 230.0 1
A549
CHEMBL392
 IC50 6.19 5.93 650.0 2
KARPAS-299
CHEMBL2366156
 IC50 6.18 6.18 660.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.13 6.13 740.0 1
HT-29
CHEMBL384
 IC50 5.25 5.25 5570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC78 IC50 = 230.0 nM 6.64 Antiproliferative activity against human HCC78 cells assessed as reduction in ce... 31492532
A549 IC50 = 650.0 nM 6.19 Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan... 31492532
KARPAS-299 IC50 = 660.0 nM 6.18 Antiproliferative activity against human KARPAS299 cells assessed as reduction i... 31492532
NCI-H2228 IC50 = 740.0 nM 6.13 Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... 31492532
A549 IC50 = 2150.0 nM 5.67 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31492532
HT-29 IC50 = 5570.0 nM 5.25 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 31492532

Literature References

PubMed DOI Target Context # Activities
31492532 10.1016/j.bmc.2019.115051 A549 2
31492532 10.1016/j.bmc.2019.115051 NCI-H2228 1
31492532 10.1016/j.bmc.2019.115051 KARPAS-299 1
31492532 10.1016/j.bmc.2019.115051 HCC78 1
31492532 10.1016/j.bmc.2019.115051 HT-29 1

Data from ChEMBL 36 via Core Engine