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Compound Detail

CHEMBL4280192

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C/C(=N/O)c1ccc(NC(=O)Cn2nc(C(F)(F)F)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280192
Phase Preclinical
Structure Type MOL
InChI Key KMGDJOXFBRZGHB-YXSASFKJSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
1.72
ALogP
7
HBA
3
HBD
118.4
PSA (Ų)
0.44
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 C13H13F3N6O2
MW 342.28
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.83

Activity Summary

IC50 4 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 5.46 5.46 3500.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.31 5.31 4900.0 1
NCI-H460
CHEMBL396
 IC50 5.28 5.28 5200.0 1
HT-29
CHEMBL384
 IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human PANC1 cells after 48 hrs by propidium i... 30055463
MIA PaCa-2 IC50 = 4900.0 nM 5.31 Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by propidiu... 30055463
NCI-H460 IC50 = 5200.0 nM 5.28 Antiproliferative activity against human H460 cells after 48 hrs by propidium io... 30055463
HT-29 IC50 = 5400.0 nM 5.27 Antiproliferative activity against human HT-29 cells after 48 hrs by propidium i... 30055463

Literature References

PubMed DOI Target Context # Activities
30055463 10.1016/j.ejmech.2018.07.024 HT-29 2
30055463 10.1016/j.ejmech.2018.07.024 HL-60(TB) 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H460 1
30055463 10.1016/j.ejmech.2018.07.024 SK-OV-3 1
30055463 10.1016/j.ejmech.2018.07.024 OVCAR-8 1
30055463 10.1016/j.ejmech.2018.07.024 UACC-62 1
30055463 10.1016/j.ejmech.2018.07.024 UACC-257 1
30055463 10.1016/j.ejmech.2018.07.024 SK-MEL-2 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H522 1
30055463 10.1016/j.ejmech.2018.07.024 HCT-116 1
30055463 10.1016/j.ejmech.2018.07.024 CCRF-CEM 1
30055463 10.1016/j.ejmech.2018.07.024 SNB-75 1
30055463 10.1016/j.ejmech.2018.07.024 MOLT-4 1
30055463 10.1016/j.ejmech.2018.07.024 RPMI-8226 1
30055463 10.1016/j.ejmech.2018.07.024 SR 1
30055463 10.1016/j.ejmech.2018.07.024 A549 1
30055463 10.1016/j.ejmech.2018.07.024 HOP-62 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H226 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H23 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H322M 1

Data from ChEMBL 36 via Core Engine