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Compound Detail

CHEMBL4874361

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Cc1c(CO)c(CO)c2c3cc4ccccc4cc3c(N3CCCC3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874361
Phase Preclinical
Structure Type MOL
InChI Key SEKXKZGJJQQVFM-UHFFFAOYSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.53
ALogP
5
HBA
2
HBD
61.0
PSA (Ų)
0.55
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 C22H23N3O2
MW 361.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.58

Activity Summary

IC50 17 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H526
CHEMBL2366102
 IC50 7.7 7.7 20.0 1
CEM-VLB
CHEMBL614554
 IC50 6.85 6.85 140.0 1
NCI-H211
CHEMBL4523578
 IC50 6.77 6.77 170.0 1
CCRF-CEM
CHEMBL382
 IC50 6.72 6.72 190.0 1
786-0
CHEMBL613102
 IC50 6.41 6.41 390.0 1
NCI-H82
CHEMBL2366077
 IC50 6.39 6.39 410.0 1
NCI-H1417
CHEMBL2366149
 IC50 6.22 6.22 600.0 1
NCI-H460
CHEMBL396
 IC50 6.11 6.11 780.0 1
HCT-116
CHEMBL394
 IC50 6.03 6.03 930.0 1
NCI-H146
CHEMBL4523572
 IC50 6.0 6.0 1010.0 1
NCI-H226
CHEMBL614740
 IC50 5.99 5.99 1030.0 1
Unchecked
CHEMBL612545
 IC50 5.98 5.98 1040.0 1
NCI-H1975
CHEMBL614348
 IC50 5.92 5.92 1190.0 1
NCI-H520
CHEMBL614099
 IC50 5.85 5.85 1400.0 1
NCI-H1650
CHEMBL1075518
 IC50 5.8 5.8 1570.0 1
A549
CHEMBL392
 IC50 5.68 5.68 2080.0 1
NCI-H2170
CHEMBL1075534
 IC50 5.58 5.58 2630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H526 IC50 = 20.0 nM 7.7 Cytotoxicity against human NCI-H526 cells assessed as reduction in cell viabilit... 34459195
CEM-VLB IC50 = 140.0 nM 6.85 Cytotoxicity against human CEM-VLB cells assessed as reduction in cell viability... 34459195
NCI-H211 IC50 = 170.0 nM 6.77 Cytotoxicity against human NCI-H211 cells assessed as reduction in cell viabilit... 34459195
CCRF-CEM IC50 = 190.0 nM 6.72 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 34459195
786-0 IC50 = 390.0 nM 6.41 Cytotoxicity against human 786-0 cells assessed as reduction in cell viability i... 34459195
NCI-H82 IC50 = 410.0 nM 6.39 Cytotoxicity against human NCI-H82 cells assessed as reduction in cell viability... 34459195
NCI-H1417 IC50 = 600.0 nM 6.22 Cytotoxicity against human NCI-H1417 cells assessed as reduction in cell viabili... 34459195
NCI-H460 IC50 = 780.0 nM 6.11 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 34459195
HCT-116 IC50 = 930.0 nM 6.03 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34459195
NCI-H146 IC50 = 1010.0 nM 6.0 Cytotoxicity against human NCI-H146 cells assessed as reduction in cell viabilit... 34459195
NCI-H226 IC50 = 1030.0 nM 5.99 Cytotoxicity against human NCI-H226 cells assessed as reduction in cell viabilit... 34459195
Unchecked IC50 = 1040.0 nM 5.98 Cytotoxicity against human PacaS1 cells assessed as reduction in cell viability ... 34459195
NCI-H1975 IC50 = 1190.0 nM 5.92 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 34459195
NCI-H520 IC50 = 1400.0 nM 5.85 Cytotoxicity against human NCI-H520 cells assessed as reduction in cell viabilit... 34459195
NCI-H1650 IC50 = 1570.0 nM 5.8 Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... 34459195
A549 IC50 = 2080.0 nM 5.68 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 34459195
NCI-H2170 IC50 = 2630.0 nM 5.58 Cytotoxicity against human NCI-H2170 cells assessed as reduction in cell viabili... 34459195

Literature References

PubMed DOI Target Context # Activities
34459195 10.1021/acs.jmedchem.0c01733 Unchecked 2
34459195 10.1021/acs.jmedchem.0c01733 NCI-H211 1
34459195 10.1021/acs.jmedchem.0c01733 DNA topoisomerase II 1
34459195 10.1021/acs.jmedchem.0c01733 DNA topoisomerase 1 1
34459195 10.1021/acs.jmedchem.0c01733 DNA 1
34459195 10.1021/acs.jmedchem.0c01733 786-0 1
34459195 10.1021/acs.jmedchem.0c01733 HCT-116 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H526 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H82 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H146 1
34459195 10.1021/acs.jmedchem.0c01733 CCRF-CEM 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H1417 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H1650 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H1975 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H2170 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H226 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H520 1
34459195 10.1021/acs.jmedchem.0c01733 A549 1
34459195 10.1021/acs.jmedchem.0c01733 NCI-H460 1
34459195 10.1021/acs.jmedchem.0c01733 CEM-VLB 1

Data from ChEMBL 36 via Core Engine