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Compound Detail

CHEMBL5397752

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COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(F)(F)F)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397752
Phase Preclinical
Structure Type MOL
InChI Key NMTWVXBOKKTXDL-VSBUBRIKSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

628.4
MW (Da)
6.46
ALogP
5
HBA
3
HBD
111.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H20Cl2F5N3O4
MW 628.38
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.75

Activity Summary

IC50 10 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 8.89 8.89 1.3 1
MOLM-13
CHEMBL3706572
 IC50 8.19 8.19 6.4 1
SW480
CHEMBL612544
 IC50 8.13 8.13 7.4 1
HCT-116
CHEMBL394
 IC50 7.49 7.49 32.7 1
HepG2
CHEMBL395
 IC50 7.06 7.06 87.0 1
MSTO-211H
CHEMBL1075509
 IC50 6.76 6.76 173.0 1
RKO
CHEMBL614879
 IC50 6.46 6.46 347.0 1
A549
CHEMBL392
 IC50 6.2 6.2 637.0 1
HeLa
CHEMBL399
 IC50 5.95 5.95 1132.0 1
HEK293
CHEMBL614818
 IC50 5.44 5.44 3620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 1.3 nM 8.89 Growth inhibition of human NCI-H460 cells harboring p53 incubated for 4 days by ... 38062557
MOLM-13 IC50 = 6.4 nM 8.19 Growth inhibition of human MOLM-13 cells incubated for 2 days by CCK-8 assay 38062557
SW480 IC50 = 7.42 nM 8.13 Growth inhibition of human SW480 cells incubated for 4 days by CCK-8 assay 38062557
HCT-116 IC50 = 32.7 nM 7.49 Antiproliferative activity against human HCT-116 cells harboring p53 assessed in... 38062557
HepG2 IC50 = 87.0 nM 7.06 Growth inhibition of human HepG2 cells harboring p53 incubated for 4 days by cel... 38062557
MSTO-211H IC50 = 173.0 nM 6.76 Growth inhibition of human MSTO-211H cells harboring p53 incubated for 4 days by... 38062557
RKO IC50 = 347.0 nM 6.46 Antiproliferative activity against human RKO cells harboring p53 assessed inhibi... 38062557
A549 IC50 = 637.0 nM 6.2 Growth inhibition of human A549 cells harboring p53 incubated for 4 days by CCK-... 38062557
HeLa IC50 = 1132.0 nM 5.95 Growth inhibition of human HeLa cells harboring p53 incubated for 4 days by CCK-... 38062557
HEK293 IC50 = 3620.0 nM 5.44 Antiproliferative activity against HEK293 cells harboring p53 assessed inhibitio... 38062557

Literature References

PubMed DOI Target Context # Activities
38062557 10.1021/acs.jmedchem.3c01815 Unchecked 7
38062557 10.1021/acs.jmedchem.3c01815 HCT-116 3
38062557 10.1021/acs.jmedchem.3c01815 Tumour suppressor p53/oncoprotein Mdm2 3
38062557 10.1021/acs.jmedchem.3c01815 RKO 1
38062557 10.1021/acs.jmedchem.3c01815 HEK293 1
38062557 10.1021/acs.jmedchem.3c01815 ADMET 1
38062557 10.1021/acs.jmedchem.3c01815 A549 1
38062557 10.1021/acs.jmedchem.3c01815 MSTO-211H 1
38062557 10.1021/acs.jmedchem.3c01815 HepG2 1
38062557 10.1021/acs.jmedchem.3c01815 NCI-H460 1
38062557 10.1021/acs.jmedchem.3c01815 HeLa 1
38062557 10.1021/acs.jmedchem.3c01815 SW480 1
38062557 10.1021/acs.jmedchem.3c01815 MOLM-13 1

Data from ChEMBL 36 via Core Engine