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Compound Detail

CHEMBL4075372

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CN(c1ccc2c(c1)OCO2)c1nc(Cl)nc2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075372
Phase Preclinical
Structure Type MOL
InChI Key LNAVJAPBAGYKSI-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

314.7
MW (Da)
3.17
ALogP
6
HBA
0
HBD
60.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11ClN4O2
MW 314.73
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.81

Activity Summary

IC50 9 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 6.79 6.61 161.7 2
M14
CHEMBL614317
 IC50 6.79 6.61 164.1 2
RPMI-7951
CHEMBL612447
 IC50 6.75 6.12 178.9 2
MDA-MB-453
CHEMBL614334
 IC50 6.42 6.42 378.7 1
MDA-MB-231
CHEMBL400
 IC50 6.35 6.35 443.6 1
MDA-MB-468
CHEMBL614335
 IC50 5.21 5.21 6112.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 161.7 nM 6.79 Cytotoxicity against human A375 cells after 72 hrs by MTS assay 29406710
M14 IC50 = 164.1 nM 6.79 Cytotoxicity against human M14 cells after 72 hrs by MTS assay 29406710
RPMI-7951 IC50 = 178.9 nM 6.75 Cytotoxicity against human RPMI7951 cells after 72 hrs by MTS assay 29406710
A-375 IC50 = 370.0 nM 6.43 Antiproliferative activity against human A-375 cells assessed as inhibition of c... 34406768
M14 IC50 = 370.8 nM 6.43 Antiproliferative activity against human M14 cells assessed as inhibition of cel... 34406768
MDA-MB-453 IC50 = 378.7 nM 6.42 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 34406768
MDA-MB-231 IC50 = 443.6 nM 6.35 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34406768
RPMI-7951 IC50 = 3215.0 nM 5.49 Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... 34406768
MDA-MB-468 IC50 = 6112.0 nM 5.21 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 34406768

Literature References

PubMed DOI Target Context # Activities
29406710 10.1021/acs.jmedchem.7b01858 A-375 1
29406710 10.1021/acs.jmedchem.7b01858 M14 1
29406710 10.1021/acs.jmedchem.7b01858 RPMI-7951 1
29406710 10.1021/acs.jmedchem.7b01858 Liver 1
34406768 10.1021/acs.jmedchem.1c01202 A-375 1
34406768 10.1021/acs.jmedchem.1c01202 M14 1
34406768 10.1021/acs.jmedchem.1c01202 RPMI-7951 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-231 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-453 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-468 1
34406768 10.1021/acs.jmedchem.1c01202 A549 1
34406768 10.1021/acs.jmedchem.1c01202 A549/TR 1

Data from ChEMBL 36 via Core Engine