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Compound Detail

CHEMBL1170203

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CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc4ccccc4c3)c2C1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170203
Phase Preclinical
Structure Type MOL
InChI Key NMLXJFSXXUHYMH-QFIPXVFZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.05
ALogP
4
HBA
2
HBD
87.3
PSA (Ų)
0.50
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 C25H22N4O3
MW 426.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

IC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.8 4.8 16000.0 1
A2780
CHEMBL614004
 IC50 4.64 4.64 23000.0 1
HCT-116
CHEMBL394
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 16000.0 nM 4.8 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 20621733
A2780 IC50 = 23000.0 nM 4.64 Cytotoxicity against human A2780 cells after 48 hrs by MTT assay 20621733
HCT-116 IC50 = 38000.0 nM 4.42 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 20621733

Literature References

PubMed DOI Target Context # Activities
20621733 10.1016/j.bmcl.2010.04.083 HCT-116 1
20621733 10.1016/j.bmcl.2010.04.083 A549 1
20621733 10.1016/j.bmcl.2010.04.083 A2780 1

Data from ChEMBL 36 via Core Engine