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Compound Detail

CHEMBL4288100

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CC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288100
Phase Preclinical
Structure Type MOL
InChI Key SQVYSSVVMJRWDO-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

369.8
MW (Da)
3.02
ALogP
6
HBA
2
HBD
102.9
PSA (Ų)
0.67
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 C18H16ClN5O2
MW 369.81
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.86

Activity Summary

IC50 4 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.17 5.17 6800.0 1
HT-29
CHEMBL384
 IC50 5.16 5.16 6900.0 1
PANC-1
CHEMBL614139
 IC50 5.13 5.13 7400.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human H460 cells after 48 hrs by propidium io... 30055463
HT-29 IC50 = 6900.0 nM 5.16 Antiproliferative activity against human HT-29 cells after 48 hrs by propidium i... 30055463
PANC-1 IC50 = 7400.0 nM 5.13 Antiproliferative activity against human PANC1 cells after 48 hrs by propidium i... 30055463
MIA PaCa-2 IC50 = 8100.0 nM 5.09 Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by propidiu... 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-19 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 HOP-92 1
30055463 10.1016/j.ejmech.2018.07.024 NCI-H322M 1
30055463 10.1016/j.ejmech.2018.07.024 U-251 1

Data from ChEMBL 36 via Core Engine