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Compound Detail

CHEMBL393477

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O=c1cc(-c2ccccc2)[nH]c2ccc3c(ccn3CC3CC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393477
Phase Preclinical
Structure Type MOL
InChI Key PVUYLVHBXLYPDV-UHFFFAOYSA-N
16
Targets
29
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.56
ALogP
2
HBA
1
HBD
37.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O
MW 314.39
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.56

Activity Summary

IC50 29 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.0 7.8 10.0 3
OVCAR-3
CHEMBL614213
 IC50 8.0 7.85 10.0 2
OE19
CHEMBL1075555
 IC50 7.7 7.35 20.0 2
OE33
CHEMBL1075556
 IC50 7.7 7.7 20.0 2
HT-29
CHEMBL384
 IC50 7.7 7.46 20.0 2
MCF7
CHEMBL387
 IC50 7.7 7.55 20.0 2
A549
CHEMBL392
 IC50 7.7 7.7 20.0 3
HepG2
CHEMBL395
 IC50 7.7 7.7 20.0 2
Jurkat
CHEMBL397
 IC50 7.7 7.7 20.0 1
HeLa
CHEMBL399
 IC50 7.7 7.7 20.0 2
PT-45
CHEMBL612586
 IC50 7.7 7.7 20.0 2
ARO
CHEMBL612590
 IC50 7.7 7.61 20.0 2
NCI-H295R
CHEMBL612593
 IC50 7.7 7.7 20.0 1
A-375
CHEMBL613859
 IC50 7.7 7.7 20.0 1
MDA-MB-468
CHEMBL614335
 IC50 7.7 7.7 20.0 1
Tubulin
CHEMBL2095182
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-3 IC50 = 10.0 nM 8.0 Cytotoxicity against human Ovcar3 cells after 72 hrs by MTT assay 17915851
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Cytotoxicity against human H295R cells after 72 hrs by MTT assay 17915851
ARO IC50 = 20.0 nM 7.7 Antiproliferative activity against human ARO cells assessed as reduction in cell... 38870715
Jurkat IC50 = 20.0 nM 7.7 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 38870715
A-375 IC50 = 20.0 nM 7.7 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38870715
MDA-MB-468 IC50 = 20.0 nM 7.7 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38870715
A549 IC50 = 20.0 nM 7.7 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38870715
OE33 IC50 = 20.0 nM 7.7 Antiproliferative activity against human OE33 cells assessed as reduction in cel... 38870715
OE19 IC50 = 20.0 nM 7.7 Antiproliferative activity against human OE19 cells assessed as reduction in cel... 38870715
PT-45 IC50 = 20.0 nM 7.7 Antiproliferative activity against human PT-45 cells assessed as reduction in ce... 38870715
HT-29 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 38870715
A549 IC50 = 20.0 nM 7.7 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38870715
MCF7 IC50 = 20.0 nM 7.7 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38870715
NCI-H295R IC50 = 20.0 nM 7.7 Antiproliferative activity against human NCI-H295R cells assessed as reduction i... 38870715
OVCAR-3 IC50 = 20.0 nM 7.7 Antiproliferative activity against human OVCAR-3 cells assessed as reduction in ... 38870715
HepG2 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 38870715
HeLa IC50 = 20.0 nM 7.7 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38870715
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Cytotoxicity againat taxol-resistant human A549T24 cells after 72 hrs by MTT ass... 17915851
OE33 IC50 = 20.0 nM 7.7 Cytotoxicity against human OE33 cells after 72 hrs by MTT assay 17915851
PT-45 IC50 = 20.0 nM 7.7 Cytotoxicity against human PT45 cells after 72 hrs by MTT assay 17915851

Literature References

PubMed DOI Target Context # Activities
17915851 10.1021/jm070534b A549 11
17915851 10.1021/jm070534b NON-PROTEIN TARGET 3
26418966 10.1021/acs.jmedchem.5b00805 NON-PROTEIN TARGET 3
38870715 10.1016/j.bmc.2024.117791 Tubulin 2
38870715 10.1016/j.bmc.2024.117791 A549 2
26418966 10.1021/acs.jmedchem.5b00805 PBL 2
17915851 10.1021/jm070534b OE33 1
38870715 10.1016/j.bmc.2024.117791 Jurkat 1
26418966 10.1021/acs.jmedchem.5b00805 MV4-11 1
26418966 10.1021/acs.jmedchem.5b00805 Jurkat 1
26418966 10.1021/acs.jmedchem.5b00805 K562 1
26418966 10.1021/acs.jmedchem.5b00805 HL-60 1
26418966 10.1021/acs.jmedchem.5b00805 CCRF-CEM 1
17915851 10.1021/jm070534b HeLa 1
17915851 10.1021/jm070534b OE19 1
17915851 10.1021/jm070534b PT-45 1
17915851 10.1021/jm070534b HT-29 1
17915851 10.1021/jm070534b ARO 1
17915851 10.1021/jm070534b MCF7 1
17915851 10.1021/jm070534b OVCAR-3 1

Data from ChEMBL 36 via Core Engine