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Compound Detail

CHEMBL212132

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O=c1cc2oc3c4c(ccc3nc-2c2cccnc12)CCCC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212132
Phase Preclinical
Structure Type MOL
InChI Key BYGZVTXPAGGMHU-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
3.72
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.37
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 C19H14N2O2
MW 302.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.04

Activity Summary

IC50 13 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.0 6.0 1000.0 1
C8166
CHEMBL614533
 IC50 6.0 6.0 1000.0 1
5637
CHEMBL612565
 IC50 5.96 5.96 1100.0 1
CCRF-SB
CHEMBL614542
 IC50 5.85 5.85 1400.0 1
MT4
CHEMBL388
 IC50 5.82 5.82 1500.0 1
HEp-2
CHEMBL614735
 IC50 5.75 5.75 1800.0 1
CCRF-CEM
CHEMBL382
 IC50 5.72 5.72 1900.0 1
MOLT-4
CHEMBL614177
 IC50 5.72 5.72 1900.0 1
ACHN
CHEMBL614519
 IC50 5.72 5.72 1900.0 1
G-361
CHEMBL614036
 IC50 5.7 5.7 2000.0 1
HT-29
CHEMBL384
 IC50 5.68 5.68 2100.0 1
WIL2-NS
CHEMBL612810
 IC50 5.68 5.68 2100.0 1
HeLa
CHEMBL399
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 1000.0 nM 6.0 Antiproliferative activity against human KB cell line by MTT assay 16913700
C8166 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human C8166 cell line by MTT assay 16913700
5637 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human 5637 cell line by MTT assay 16913700
CCRF-SB IC50 = 1400.0 nM 5.85 Antiproliferative activity against human CCRF-SB cell line by MTT assay 16913700
MT4 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human MT4 cell line by MTT assay 16913700
HEp-2 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human Hep2 cell line by MTT assay 16913700
ACHN IC50 = 1900.0 nM 5.72 Antiproliferative activity against human ACHN cell line by MTT assay 16913700
CCRF-CEM IC50 = 1900.0 nM 5.72 Antiproliferative activity against human CCRF-CEM cell line by MTT assay 16913700
MOLT-4 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human MOLT4 cell line by MTT assay 16913700
G-361 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human G361 cell line by MTT assay 16913700
HT-29 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human HT29 cell line by MTT assay 16913700
WIL2-NS IC50 = 2100.0 nM 5.68 Antiproliferative activity against human Wil2-NS cells by MTT assay 16913700
HeLa IC50 = 2500.0 nM 5.6 Antiproliferative activity against human HeLa cells by MTT assay 16913700

Literature References

PubMed DOI Target Context # Activities
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 HT-29 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