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Compound Detail

CHEMBL4741899

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N#Cc1c(-c2ccccc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4741899
Phase Preclinical
Structure Type MOL
InChI Key CCJFFHRRJCAICV-OCEACIFDSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.50
ALogP
10
HBA
3
HBD
190.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N9O2S
MW 433.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

IC50 4 meas. best 6.18
Ki 4 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.47 7.47 33.5 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.41 7.41 39.4 1
MCF7
CHEMBL387
 IC50 6.18 6.1 660.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.04 6.04 921.7 1
MDA-MB-468
CHEMBL614335
 IC50 5.97 5.845 1070.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.57 5.57 2683.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 33.5 nM 7.47 Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... 31972394
Carbonic anhydrase 12 Ki = 39.4 nM 7.41 Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... 31972394
MCF7 IC50 = 660.0 nM 6.18 Antiproliferative activity against human MCF7 cells measured after 48 hrs under ... 31972394
Carbonic anhydrase 2 Ki = 921.7 nM 6.04 Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... 31972394
MCF7 IC50 = 960.0 nM 6.02 Antiproliferative activity against human MCF7 cells measured after 48 hrs under ... 31972394
MDA-MB-468 IC50 = 1070.0 nM 5.97 Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ... 31972394
MDA-MB-468 IC50 = 1890.0 nM 5.72 Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ... 31972394
Carbonic anhydrase 1 Ki = 2683.0 nM 5.57 Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... 31972394

Literature References

PubMed DOI Target Context # Activities
31972394 10.1016/j.ejmech.2019.112019 MCF7 12
31972394 10.1016/j.ejmech.2019.112019 MDA-MB-468 5
31972394 10.1016/j.ejmech.2019.112019 Unchecked 4
31972394 10.1016/j.ejmech.2019.112019 NCI-H226 1
31972394 10.1016/j.ejmech.2019.112019 NCI/ADR-RES 1
31972394 10.1016/j.ejmech.2019.112019 SN12C 1
31972394 10.1016/j.ejmech.2019.112019 RXF 393 1
31972394 10.1016/j.ejmech.2019.112019 UO-31 1
31972394 10.1016/j.ejmech.2019.112019 A498 1
31972394 10.1016/j.ejmech.2019.112019 IGROV-1 1
31972394 10.1016/j.ejmech.2019.112019 KM12 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H522 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H322M 1
31972394 10.1016/j.ejmech.2019.112019 HOP-92 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