Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4782119

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1c(-c2ccc(Br)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782119
Phase Preclinical
Structure Type MOL
InChI Key GOYOUJUULDCBIC-CYYJNZCTSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

512.4
MW (Da)
3.26
ALogP
10
HBA
3
HBD
190.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14BrN9O2S
MW 512.35
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

IC50 4 meas. best 5.32
Ki 4 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.37 7.37 43.2 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.18 7.18 65.7 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.05 6.05 885.2 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.38 5.38 4162.0 1
MCF7
CHEMBL387
 IC50 5.32 5.22 4770.0 2
MDA-MB-468
CHEMBL614335
 IC50 5.17 5.085 6810.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 43.2 nM 7.37 Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... 31972394
Carbonic anhydrase 9 Ki = 65.7 nM 7.18 Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... 31972394
Carbonic anhydrase 2 Ki = 885.2 nM 6.05 Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... 31972394
Carbonic anhydrase 1 Ki = 4162.0 nM 5.38 Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... 31972394
MCF7 IC50 = 4770.0 nM 5.32 Antiproliferative activity against human MCF7 cells measured after 48 hrs under ... 31972394
MDA-MB-468 IC50 = 6810.0 nM 5.17 Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ... 31972394
MCF7 IC50 = 7560.0 nM 5.12 Antiproliferative activity against human MCF7 cells measured after 48 hrs under ... 31972394
MDA-MB-468 IC50 = 10020.0 nM 5.0 Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ... 31972394

Literature References

PubMed DOI Target Context # Activities
31972394 10.1016/j.ejmech.2019.112019 Unchecked 4
31972394 10.1016/j.ejmech.2019.112019 MDA-MB-468 3
31972394 10.1016/j.ejmech.2019.112019 MCF7 3
31972394 10.1016/j.ejmech.2019.112019 K562 1
31972394 10.1016/j.ejmech.2019.112019 NCI/ADR-RES 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H226 1
31972394 10.1016/j.ejmech.2019.112019 HOP-92 1
31972394 10.1016/j.ejmech.2019.112019 HOP-62 1
31972394 10.1016/j.ejmech.2019.112019 EKVX 1
31972394 10.1016/j.ejmech.2019.112019 A549 1
31972394 10.1016/j.ejmech.2019.112019 SR 1
31972394 10.1016/j.ejmech.2019.112019 RPMI-8226 1
31972394 10.1016/j.ejmech.2019.112019 MOLT-4 1
31972394 10.1016/j.ejmech.2019.112019 HL-60(TB) 1
31972394 10.1016/j.ejmech.2019.112019 CCRF-CEM 1
31972394 10.1016/j.ejmech.2019.112019 CDK9/cyclin T1 1
31972394 10.1016/j.ejmech.2019.112019 Cyclin-dependent kinase 2/cyclin E1 1
31972394 10.1016/j.ejmech.2019.112019 Carbonic anhydrase 12 1
31972394 10.1016/j.ejmech.2019.112019 Carbonic anhydrase 9 1
31972394 10.1016/j.ejmech.2019.112019 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine