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Compound Detail

CHEMBL321473

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Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321473
Phase Preclinical
Structure Type MOL
InChI Key GZHHMAFXYHPHBO-UHFFFAOYSA-N
15
Targets
31
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
4.21
ALogP
4
HBA
3
HBD
71.2
PSA (Ų)
0.39
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 C20H17N3O
MW 315.38
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.42

Activity Summary

IC50 31 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MX1
CHEMBL613704
 IC50 8.46 8.46 3.5 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.3 6.37 5.0 5
L1210
CHEMBL386
 IC50 7.8 7.8 16.0 1
HL-60
CHEMBL383
 IC50 7.6 7.585 25.0 2
CCRF S-180
CHEMBL614027
 IC50 7.52 7.52 30.0 1
A549
CHEMBL392
 IC50 7.4 7.365 40.0 2
DC3F/AD-II
CHEMBL614283
 IC50 7.27 7.27 54.0 1
CCRF-CEM
CHEMBL382
 IC50 6.58 6.154 263.0 10
HONE1 cell line
CHEMBL614830
 IC50 6.51 6.51 310.0 1
TSGH
CHEMBL615018
 IC50 6.35 6.35 450.0 1
HT-29
CHEMBL384
 IC50 6.06 6.06 880.0 1
DNA topoisomerase II
CHEMBL2094255
 IC50 6.0 6.0 1000.0 1
HepG2
CHEMBL395
 IC50 5.85 5.85 1400.0 1
CEM-VM1
CHEMBL614030
 IC50 5.8 5.8 1600.0 1
CEM-VLB
CHEMBL614554
 IC50 5.42 5.42 3790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MX1 IC50 = 3.5 nM 8.46 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 19124250
MX1 IC50 = 3.5 nM 8.46 Antiproliferative activity against human MX1 cell line 16759114
NON-PROTEIN TARGET IC50 = 5.0 nM 8.3 The compound was tested for the cytotoxicity DC-3F cell lines 7650675
L1210 IC50 = 16.0 nM 7.8 The compound was tested for the cytotoxicity against L1210 cell lines 7650675
HL-60 IC50 = 25.0 nM 7.6 In vitro cytotoxicity against human leukemic HL-60 cell line. 7650675
HL-60 IC50 = 27.0 nM 7.57 In vitro inhibition of human leukemic HL-60 cell growth in culture 10579838
CCRF S-180 IC50 = 30.0 nM 7.52 The compound was tested for the cytotoxicity against S180 cell lines 7650675
A549 IC50 = 40.0 nM 7.4 Concentration required for growth inhibition of human lung carcinoma cell line (... 15324894
A549 IC50 = 47.0 nM 7.33 Antiproliferative activity against human A549 cell line 16759114
DC3F/AD-II IC50 = 54.0 nM 7.27 The compound was tested for the cytotoxicity against human leukemic DC-3F/ADII c... 7650675
CCRF-CEM IC50 = 263.0 nM 6.58 The compound was tested for the cytotoxicity against human leukemic CCRF-CEM cel... 7650675
HONE1 cell line IC50 = 310.0 nM 6.51 Cytotoxicity against human nasopharyngeal carcinoma HONE-1 12238927
CCRF-CEM IC50 = 360.0 nM 6.44 Cytotoxicity against human T-cell acute lymphocytic leukemia CCRF-CEM 12238927
TSGH IC50 = 450.0 nM 6.35 In vitro cytotoxicity against human TSGH 12238927
CCRF-CEM IC50 = 600.0 nM 6.22 Antiproliferative activity against human taxol resistant CCRF-CEM cell line 16759114
CCRF-CEM IC50 = 600.0 nM 6.22 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 19124250
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Concentration required for growth inhibition of taxol resistant human lymphoblas... 15324894
CCRF-CEM IC50 = 750.0 nM 6.12 Concentration required for growth inhibition of human lymphoblastic leukemic cel... 15324894
CCRF-CEM IC50 = 753.0 nM 6.12 Antiproliferative activity against human CCRF-CEM cell line 16759114
CCRF-CEM IC50 = 753.0 nM 6.12 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 19124250

Literature References

PubMed DOI Target Context # Activities
10579838 10.1021/jm9901226 Mus musculus 21
19124250 10.1016/j.bmc.2008.12.022 CCRF-CEM 5
16759114 10.1021/jm060197r CCRF-CEM 3
15324894 10.1016/j.bmcl.2004.06.080 NON-PROTEIN TARGET 2
12238927 10.1021/jm0200714 NON-PROTEIN TARGET 2
18035542 10.1016/j.bmc.2007.10.084 DNA 2
18752869 10.1016/j.ejmech.2008.07.016 CCRF-CEM 2
7650675 10.1021/jm00017a006 DNA topoisomerase II 1
7650675 10.1021/jm00017a006 NON-PROTEIN TARGET 1
7650675 10.1021/jm00017a006 CEM-VM1 1
7650675 10.1021/jm00017a006 CCRF-CEM 1
7650675 10.1021/jm00017a006 CCRF S-180 1
7650675 10.1021/jm00017a006 L1210 1
7650675 10.1021/jm00017a006 HL-60 1
12238927 10.1021/jm0200714 HT-29 1
12238927 10.1021/jm0200714 Nucleic Acid 1
12238927 10.1021/jm0200714 MX1 1
12238927 10.1021/jm0200714 CCRF-CEM 1
12238927 10.1021/jm0200714 HepG2 1
12238927 10.1021/jm0200714 TSGH 1

Data from ChEMBL 36 via Core Engine