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Compound Detail

CHEMBL4444886

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N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444886
Phase Preclinical
Structure Type MOL
InChI Key KICQCOSIQLKQBA-OZXSUGGESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

600.0
MW (Da)
5.07
ALogP
5
HBA
1
HBD
106.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H22ClF4N5O3
MW 599.97
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.47

Activity Summary

IC50 3 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 9.13 9.13 0.7 1
HT-1080
CHEMBL614580
 IC50 9.12 9.12 0.8 1
TF-1
CHEMBL612552
 IC50 8.76 8.76 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 0.74 nM 9.13 Antiproliferative activity against human U87MG cells transfected with IDH1 R132H... 29847930
HT-1080 IC50 = 0.76 nM 9.12 Antiproliferative activity against human HT1080 cells transfected with IDH1 R132... 29847930
TF-1 IC50 = 1.75 nM 8.76 Antiproliferative activity against human TF1 cells transfected with IDH1 R132H m... 29847930

Literature References

PubMed DOI Target Context # Activities
29847930 10.1021/acs.jmedchem.8b00159 HT-1080 1
29847930 10.1021/acs.jmedchem.8b00159 U-87 MG 1
29847930 10.1021/acs.jmedchem.8b00159 TF-1 1

Data from ChEMBL 36 via Core Engine