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Compound Detail

CHEMBL2380362

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CCn1cc(C(=O)Nc2nccs2)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380362
Phase Preclinical
Structure Type MOL
InChI Key CVTBNXVVQNMQDY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.81
ALogP
7
HBA
2
HBD
79.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F2N5O2S
MW 433.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.06 5.06 8660.0 1
A549
CHEMBL392
 IC50 4.7 4.7 20200.0 1
KB
CHEMBL398
 IC50 4.36 4.36 43500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 8660.0 nM 5.06 Cytotoxicity against human HCT116 cells by MTT assay 23566520
A549 IC50 = 20200.0 nM 4.7 Cytotoxicity against human A549 cells by MTT assay 23566520
KB IC50 = 43500.0 nM 4.36 Cytotoxicity against human KB cells by MTT assay 23566520

Literature References

PubMed DOI Target Context # Activities
23566520 10.1016/j.bmcl.2013.03.037 Bel-7402 1
23566520 10.1016/j.bmcl.2013.03.037 MDA-MB-231 1
23566520 10.1016/j.bmcl.2013.03.037 DNA topoisomerase 1 1
23566520 10.1016/j.bmcl.2013.03.037 KB 1
23566520 10.1016/j.bmcl.2013.03.037 A549 1
23566520 10.1016/j.bmcl.2013.03.037 HCT-116 1

Data from ChEMBL 36 via Core Engine