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Compound Detail

CHEMBL4277401

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CN(C)c1ncc(C#Cc2c(F)cccc2F)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277401
Phase Preclinical
Structure Type MOL
InChI Key PBSAPNMLMMODBN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
3.98
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14F2N2
MW 308.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LS174T
CHEMBL614097
 IC50 7.93 7.93 11.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LS174T IC50 = 11.8 nM 7.93 Antiproliferative activity against human LS174T cells assessed as inhibition of ... 29527286

Literature References

PubMed DOI Target Context # Activities
29527286 10.1039/C7MD00393E LS174T 5
29527286 10.1039/C7MD00393E HEL 299 2
29527286 10.1039/C7MD00393E BEAS-2B 2
29527286 10.1039/C7MD00393E G1/S-specific cyclin-D1 2
29527286 10.1039/C7MD00393E HT-29 1
29527286 10.1039/C7MD00393E Caco-2 1

Data from ChEMBL 36 via Core Engine