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Compound Detail

CHEMBL4784840

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Cc1ccc(-c2cn3nc(N)c(/N=N/c4ccc(S(N)(=O)=O)cc4)c3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784840
Phase Preclinical
Structure Type MOL
InChI Key AKCOMXHKFLHYDN-GHVJWSGMSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
3.28
ALogP
7
HBA
3
HBD
144.0
PSA (Ų)
0.46
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 C18H17N7O2S
MW 395.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.34

Activity Summary

Ki 4 meas. best 8.03
IC50 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.03 8.03 9.4 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.56 7.56 27.7 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.0 7.0 99.7 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.92 5.92 1203.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 4.69 4.69 20300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 9.4 nM 8.03 Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... 31972394
Carbonic anhydrase 12 Ki = 27.7 nM 7.56 Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... 31972394
Carbonic anhydrase 2 Ki = 99.7 nM 7.0 Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... 31972394
Carbonic anhydrase 1 Ki = 1203.0 nM 5.92 Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... 31972394
Cyclin-dependent kinase 2/cyclin E1 IC50 = 20300.0 nM 4.69 Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected S... 31972394

Literature References

PubMed DOI Target Context # Activities
31972394 10.1016/j.ejmech.2019.112019 Unchecked 4
31972394 10.1016/j.ejmech.2019.112019 MOLT-4 1
31972394 10.1016/j.ejmech.2019.112019 NCI/ADR-RES 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H322M 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H23 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 Carbonic anhydrase 1 1
31972394 10.1016/j.ejmech.2019.112019 K562 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

Data from ChEMBL 36 via Core Engine