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Compound Detail

CHEMBL4854342

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Cc1c(CO)c(CO)c2c3cc4ccccc4cc3c(N3CCOCC3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854342
Phase Preclinical
Structure Type MOL
InChI Key IUTQEYIIYMIJHJ-UHFFFAOYSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
2.77
ALogP
6
HBA
2
HBD
70.2
PSA (Ų)
0.54
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 C22H23N3O3
MW 377.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.74

Activity Summary

IC50 17 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
NCI-H211
CHEMBL4523578
 IC50 6.68 6.68 210.0 1
NCI-H1417
CHEMBL2366149
 IC50 6.43 6.43 370.0 1
CCRF-CEM
CHEMBL382
 IC50 6.42 6.42 380.0 1
786-0
CHEMBL613102
 IC50 6.41 6.41 390.0 1
NCI-H82
CHEMBL2366077
 IC50 6.4 6.4 400.0 1
CEM-VLB
CHEMBL614554
 IC50 6.25 6.25 560.0 1
NCI-H226
CHEMBL614740
 IC50 6.07 6.07 850.0 1
Unchecked
CHEMBL612545
 IC50 6.06 6.06 880.0 1
NCI-H520
CHEMBL614099
 IC50 6.0 6.0 1000.0 1
NCI-H146
CHEMBL4523572
 IC50 5.99 5.99 1020.0 1
HCT-116
CHEMBL394
 IC50 5.95 5.95 1130.0 1
NCI-H460
CHEMBL396
 IC50 5.93 5.93 1180.0 1
NCI-H1975
CHEMBL614348
 IC50 5.91 5.91 1220.0 1
A549
CHEMBL392
 IC50 5.91 5.91 1240.0 1
NCI-H1650
CHEMBL1075518
 IC50 5.85 5.85 1420.0 1
NCI-H2170
CHEMBL1075534
 IC50 5.84 5.84 1430.0 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
NCI-H211 IC50 = 210.0 nM 6.68 Cytotoxicity against human NCI-H211 cells assessed as reduction in cell viabilit... 34459195
NCI-H1417 IC50 = 370.0 nM 6.43 Cytotoxicity against human NCI-H1417 cells assessed as reduction in cell viabili... 34459195
CCRF-CEM IC50 = 380.0 nM 6.42 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 = 400.0 nM 6.4 Cytotoxicity against human NCI-H82 cells assessed as reduction in cell viability... 34459195
CEM-VLB IC50 = 560.0 nM 6.25 Cytotoxicity against human CEM-VLB cells assessed as reduction in cell viability... 34459195
NCI-H226 IC50 = 850.0 nM 6.07 Cytotoxicity against human NCI-H226 cells assessed as reduction in cell viabilit... 34459195
Unchecked IC50 = 880.0 nM 6.06 Cytotoxicity against human PacaS1 cells assessed as reduction in cell viability ... 34459195
NCI-H520 IC50 = 1000.0 nM 6.0 Cytotoxicity against human NCI-H520 cells assessed as reduction in cell viabilit... 34459195
NCI-H146 IC50 = 1020.0 nM 5.99 Cytotoxicity against human NCI-H146 cells assessed as reduction in cell viabilit... 34459195
HCT-116 IC50 = 1130.0 nM 5.95 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34459195
NCI-H460 IC50 = 1180.0 nM 5.93 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 34459195
A549 IC50 = 1240.0 nM 5.91 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 34459195
NCI-H1975 IC50 = 1220.0 nM 5.91 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 34459195
NCI-H1650 IC50 = 1420.0 nM 5.85 Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... 34459195
NCI-H2170 IC50 = 1430.0 nM 5.84 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-H1417 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 NCI-H211 1
34459195 10.1021/acs.jmedchem.0c01733 CCRF-CEM 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