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Compound Detail

CHEMBL2381883

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Cc1ccc2c(c1)/C(=N/NC(=S)N1CCN(c3ccccc3)CC1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381883
Phase Preclinical
Structure Type MOL
InChI Key JPXKJIGPPNSRQM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
2.35
ALogP
4
HBA
2
HBD
60.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5OS
MW 379.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.59

Activity Summary

IC50 3 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.02 5.02 9480.0 1
A549
CHEMBL392
 IC50 5.0 5.0 9880.0 1
MCF7
CHEMBL387
 IC50 4.83 4.83 14860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 9480.0 nM 5.02 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23602441
A549 IC50 = 9880.0 nM 5.0 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 23602441
MCF7 IC50 = 14860.0 nM 4.83 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23602441

Literature References

PubMed DOI Target Context # Activities
23602441 10.1016/j.bmcl.2013.03.099 HCT-116 1
23602441 10.1016/j.bmcl.2013.03.099 MCF7 1
23602441 10.1016/j.bmcl.2013.03.099 A549 1

Data from ChEMBL 36 via Core Engine