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Compound Detail

CHEMBL212960

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O=c1cc2oc3c(ccc4ccccc43)nc-2c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212960
Phase Preclinical
Structure Type MOL
InChI Key BXBNBMJXSMUYTR-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.99
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10N2O2
MW 298.30
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.16

Activity Summary

IC50 13 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-SB
CHEMBL614542
 IC50 7.7 7.7 20.0 1
CCRF-CEM
CHEMBL382
 IC50 7.3 7.3 50.0 1
G-361
CHEMBL614036
 IC50 7.3 7.3 50.0 1
WIL2-NS
CHEMBL612810
 IC50 7.22 7.22 60.0 1
HEp-2
CHEMBL614735
 IC50 7.22 7.22 60.0 1
MOLT-4
CHEMBL614177
 IC50 7.05 7.05 90.0 1
MT4
CHEMBL388
 IC50 7.0 7.0 100.0 1
KB
CHEMBL398
 IC50 7.0 7.0 100.0 1
5637
CHEMBL612565
 IC50 7.0 7.0 100.0 1
C8166
CHEMBL614533
 IC50 7.0 7.0 100.0 1
HeLa
CHEMBL399
 IC50 6.7 6.7 200.0 1
HT-29
CHEMBL384
 IC50 6.52 6.52 300.0 1
ACHN
CHEMBL614519
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-SB IC50 = 20.0 nM 7.7 Antiproliferative activity against human CCRF-SB cell line by MTT assay 16913700
G-361 IC50 = 50.0 nM 7.3 Antiproliferative activity against human G361 cell line by MTT assay 16913700
CCRF-CEM IC50 = 50.0 nM 7.3 Antiproliferative activity against human CCRF-CEM cell line by MTT assay 16913700
HEp-2 IC50 = 60.0 nM 7.22 Antiproliferative activity against human Hep2 cell line by MTT assay 16913700
WIL2-NS IC50 = 60.0 nM 7.22 Antiproliferative activity against human Wil2-NS cells by MTT assay 16913700
MOLT-4 IC50 = 90.0 nM 7.05 Antiproliferative activity against human MOLT4 cell line by MTT assay 16913700
KB IC50 = 100.0 nM 7.0 Antiproliferative activity against human KB cell line by MTT assay 16913700
5637 IC50 = 100.0 nM 7.0 Antiproliferative activity against human 5637 cell line by MTT assay 16913700
MT4 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MT4 cell line by MTT assay 16913700
C8166 IC50 = 100.0 nM 7.0 Antiproliferative activity against human C8166 cell line by MTT assay 16913700
HeLa IC50 = 200.0 nM 6.7 Antiproliferative activity against human HeLa cells by MTT assay 16913700
HT-29 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HT29 cell line by MTT assay 16913700
ACHN IC50 = 500.0 nM 6.3 Antiproliferative activity against human ACHN cell line by MTT assay 16913700

Literature References

PubMed DOI Target Context # Activities
16913700 10.1021/jm050745l HT-29 4
16913700 10.1021/jm050745l DNA topoisomerase II 1
16913700 10.1021/jm050745l DNA topoisomerase 1 1
16913700 10.1021/jm050745l KB 1
16913700 10.1021/jm050745l 5637 1
16913700 10.1021/jm050745l ACHN 1
16913700 10.1021/jm050745l HEp-2 1
16913700 10.1021/jm050745l HeLa 1
16913700 10.1021/jm050745l G-361 1
16913700 10.1021/jm050745l CCRF-CEM 1
16913700 10.1021/jm050745l CCRF-SB 1
16913700 10.1021/jm050745l MT4 1
16913700 10.1021/jm050745l C8166 1
16913700 10.1021/jm050745l WIL2-NS 1
16913700 10.1021/jm050745l MOLT-4 1

Data from ChEMBL 36 via Core Engine