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Compound Detail

CHEMBL5285436

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Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@@H]2CC(=O)Nc1ccc2c(c1)NC(=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5285436
Phase Preclinical
Structure Type MOL
InChI Key ZSMTZIFKIADHRF-LJQANCHMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.0
MW (Da)
5.28
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22ClN5O2
MW 495.97
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAPC4
CHEMBL613292
 IC50 7.1 7.1 80.0 1
MOLM-13
CHEMBL3706572
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAPC4 IC50 = 80.0 nM 7.1 Antiproliferative activity against human LAPC4 cells assessed as inhibition of p... 33901899
MOLM-13 IC50 = 170.0 nM 6.77 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 33901899

Literature References

PubMed DOI Target Context # Activities
33901899 10.1016/j.ejmech.2021.113445 MOLM-13 1
33901899 10.1016/j.ejmech.2021.113445 LAPC4 1

Data from ChEMBL 36 via Core Engine