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Compound Detail

CHEMBL4875613

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COc1ccc(N(C)c2nc(Cl)nc3cnn(C)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875613
Phase Preclinical
Structure Type MOL
InChI Key OXJPJFSQXVFWIL-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

303.8
MW (Da)
2.79
ALogP
6
HBA
0
HBD
56.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14ClN5O
MW 303.75
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 8.3
EC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 8.7 8.59 2.0 2
NCI/ADR-RES
CHEMBL613829
 IC50 8.3 8.3 5.0 1
OVCAR-8
CHEMBL612555
 IC50 8.05 8.05 9.0 1
Tubulin
CHEMBL2095182
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 2.0 nM 8.7 Antiproliferative activity against human MCF7 cells 33705908
MCF7 EC50 = 3.3 nM 8.48 Antiproliferative activity against human MCF7 cells expressing TUBB3 33705908
NCI/ADR-RES IC50 = 5.0 nM 8.3 Antiproliferative activity against human NCI/ADR-RES cells overexpressing Pgp 33705908
OVCAR-8 IC50 = 9.0 nM 8.05 Antiproliferative activity against human OVCAR-8 cells 33705908
Tubulin IC50 = 450.0 nM 6.35 Inhibition of tubulin assembly (unknown origin) 33705908

Literature References

PubMed DOI Target Context # Activities
33705908 10.1016/j.bmcl.2021.127923 MCF7 6
33705908 10.1016/j.bmcl.2021.127923 Tubulin 3
33705908 10.1016/j.bmcl.2021.127923 Unchecked 2
33705908 10.1016/j.bmcl.2021.127923 OVCAR-8 2
33705908 10.1016/j.bmcl.2021.127923 NCI/ADR-RES 2
33705908 10.1016/j.bmcl.2021.127923 MDA-MB-468 1
33705908 10.1016/j.bmcl.2021.127923 NCI-H460 1
33705908 10.1016/j.bmcl.2021.127923 NCI-H322M 1
33705908 10.1016/j.bmcl.2021.127923 NCI-H23 1
33705908 10.1016/j.bmcl.2021.127923 NCI-H226 1
33705908 10.1016/j.bmcl.2021.127923 HOP-92 1
33705908 10.1016/j.bmcl.2021.127923 HOP-62 1
33705908 10.1016/j.bmcl.2021.127923 EKVX 1
33705908 10.1016/j.bmcl.2021.127923 A549 1
33705908 10.1016/j.bmcl.2021.127923 SR 1
33705908 10.1016/j.bmcl.2021.127923 RPMI-8226 1
33705908 10.1016/j.bmcl.2021.127923 MOLT-4 1
33705908 10.1016/j.bmcl.2021.127923 K562 1
33705908 10.1016/j.bmcl.2021.127923 HL-60(TB) 1
33705908 10.1016/j.bmcl.2021.127923 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine