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Compound Detail

CHEMBL4872568

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

Basic Information

ChEMBL ID CHEMBL4872568
Phase Preclinical
Structure Type MOL
InChI Key XXFGIUPNRLVHBP-UHFFFAOYSA-N
18
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.00
ALogP
5
HBA
2
HBD
61.0
PSA (Ų)
0.57
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 C20H21N3O2
MW 335.41
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 18 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H526
CHEMBL2366102
 IC50 7.4 7.4 40.0 1
CEM-VLB
CHEMBL614554
 IC50 7.0 7.0 100.0 1
NCI-H211
CHEMBL4523578
 IC50 6.92 6.92 120.0 1
CCRF-CEM
CHEMBL382
 IC50 6.72 6.72 190.0 1
NCI-H82
CHEMBL2366077
 IC50 6.51 6.51 310.0 1
786-0
CHEMBL613102
 IC50 6.43 6.43 370.0 1
NCI-H1417
CHEMBL2366149
 IC50 6.38 6.38 420.0 1
HCT-116
CHEMBL394
 IC50 6.19 6.19 650.0 1
NCI-H226
CHEMBL614740
 IC50 6.17 6.17 670.0 1
NCI-H1975
CHEMBL614348
 IC50 6.01 6.01 980.0 1
NCI-H460
CHEMBL396
 IC50 5.99 5.99 1020.0 1
NCI-H146
CHEMBL4523572
 IC50 5.93 5.93 1170.0 1
NCI-H1650
CHEMBL1075518
 IC50 5.92 5.92 1200.0 1
NCI-H520
CHEMBL614099
 IC50 5.86 5.86 1370.0 1
A549
CHEMBL392
 IC50 5.81 5.81 1550.0 1
EA.hy 926
CHEMBL4296410
 IC50 5.54 5.54 2860.0 1
NCI-H2170
CHEMBL1075534
 IC50 5.49 5.49 3270.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 3980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H526 IC50 = 40.0 nM 7.4 Cytotoxicity against human NCI-H526 cells assessed as reduction in cell viabilit... 34459195
CEM-VLB IC50 = 100.0 nM 7.0 Cytotoxicity against human CEM-VLB cells assessed as reduction in cell viability... 34459195
NCI-H211 IC50 = 120.0 nM 6.92 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
NCI-H82 IC50 = 310.0 nM 6.51 Cytotoxicity against human NCI-H82 cells assessed as reduction in cell viability... 34459195
786-0 IC50 = 370.0 nM 6.43 Cytotoxicity against human 786-0 cells assessed as reduction in cell viability i... 34459195
NCI-H1417 IC50 = 420.0 nM 6.38 Cytotoxicity against human NCI-H1417 cells assessed as reduction in cell viabili... 34459195
HCT-116 IC50 = 650.0 nM 6.19 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34459195
NCI-H226 IC50 = 670.0 nM 6.17 Cytotoxicity against human NCI-H226 cells assessed as reduction in cell viabilit... 34459195
NCI-H1975 IC50 = 980.0 nM 6.01 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 34459195
NCI-H460 IC50 = 1020.0 nM 5.99 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 34459195
NCI-H146 IC50 = 1170.0 nM 5.93 Cytotoxicity against human NCI-H146 cells assessed as reduction in cell viabilit... 34459195
NCI-H1650 IC50 = 1200.0 nM 5.92 Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... 34459195
NCI-H520 IC50 = 1370.0 nM 5.86 Cytotoxicity against human NCI-H520 cells assessed as reduction in cell viabilit... 34459195
A549 IC50 = 1550.0 nM 5.81 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 34459195
EA.hy 926 IC50 = 2860.0 nM 5.54 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 34459195
NCI-H2170 IC50 = 3270.0 nM 5.49 Cytotoxicity against human NCI-H2170 cells assessed as reduction in cell viabili... 34459195
Unchecked IC50 = 3980.0 nM 5.4 Cytotoxicity against human PacaS1 cells assessed as reduction in cell viability ... 34459195

Literature References

PubMed DOI Target Context # Activities
34459195 10.1021/acs.jmedchem.0c01733 NCI-H526 24
34459195 10.1021/acs.jmedchem.0c01733 DNA 4
34459195 10.1021/acs.jmedchem.0c01733 EA.hy 926 3
34459195 10.1021/acs.jmedchem.0c01733 ADMET 3
34459195 10.1021/acs.jmedchem.0c01733 786-0 3
34459195 10.1021/acs.jmedchem.0c01733 Unchecked 3
34459195 10.1021/acs.jmedchem.0c01733 NCI-H211 1
34459195 10.1021/acs.jmedchem.0c01733 DNA topoisomerase 1 1
34459195 10.1021/acs.jmedchem.0c01733 HCT-116 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

Data from ChEMBL 36 via Core Engine