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Compound Detail

CHEMBL4747714

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Cc1ccc(-c2nc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn3c(N)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747714
Phase Preclinical
Structure Type MOL
InChI Key XIEZNUNKXXLJEK-CYYJNZCTSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.80
ALogP
10
HBA
3
HBD
190.9
PSA (Ų)
0.40
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 C20H17N9O2S
MW 447.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

IC50 5 meas. best 5.86
Ki 4 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.35 7.35 44.3 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.31 7.31 48.8 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.2 6.2 638.4 1
MDA-MB-468
CHEMBL614335
 IC50 5.86 5.69 1370.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.45 5.45 3534.0 1
MCF7
CHEMBL387
 IC50 5.17 4.995 6800.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 4.94 4.94 11600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 44.3 nM 7.35 Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... 31972394
Carbonic anhydrase 12 Ki = 48.8 nM 7.31 Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... 31972394
Carbonic anhydrase 2 Ki = 638.4 nM 6.2 Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... 31972394
MDA-MB-468 IC50 = 1370.0 nM 5.86 Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ... 31972394
MDA-MB-468 IC50 = 3030.0 nM 5.52 Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ... 31972394
Carbonic anhydrase 1 Ki = 3534.0 nM 5.45 Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... 31972394
MCF7 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human MCF7 cells measured after 48 hrs under ... 31972394
Cyclin-dependent kinase 2/cyclin E1 IC50 = 11600.0 nM 4.94 Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected S... 31972394
MCF7 IC50 = 15100.0 nM 4.82 Antiproliferative activity against human MCF7 cells measured after 48 hrs under ... 31972394

Literature References

PubMed DOI Target Context # Activities
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 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