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Compound Detail

CHEMBL4786073

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N#Cc1c(-c2ccc(F)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786073
Phase Preclinical
Structure Type MOL
InChI Key BAJIXIUEAFCSGI-CYYJNZCTSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
2.63
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 C19H14FN9O2S
MW 451.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.76

Activity Summary

IC50 4 meas. best 5.53
Ki 4 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.06 8.06 8.8 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.96 7.96 10.9 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.4 6.4 398.8 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.61 5.61 2435.0 1
MCF7
CHEMBL387
 IC50 5.53 5.32 2960.0 2
MDA-MB-468
CHEMBL614335
 IC50 5.27 5.11 5380.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 8.8 nM 8.06 Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... 31972394
Carbonic anhydrase 12 Ki = 10.9 nM 7.96 Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... 31972394
Carbonic anhydrase 2 Ki = 398.8 nM 6.4 Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... 31972394
Carbonic anhydrase 1 Ki = 2435.0 nM 5.61 Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... 31972394
MCF7 IC50 = 2960.0 nM 5.53 Antiproliferative activity against human MCF7 cells measured after 48 hrs under ... 31972394
MDA-MB-468 IC50 = 5380.0 nM 5.27 Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ... 31972394
MCF7 IC50 = 7730.0 nM 5.11 Antiproliferative activity against human MCF7 cells measured after 48 hrs under ... 31972394
MDA-MB-468 IC50 = 11300.0 nM 4.95 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 MCF7 10
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 MOLT-4 1
31972394 10.1016/j.ejmech.2019.112019 NCI/ADR-RES 1
31972394 10.1016/j.ejmech.2019.112019 KM12 1
31972394 10.1016/j.ejmech.2019.112019 HCT-116 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 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 RPMI-8226 1
31972394 10.1016/j.ejmech.2019.112019 K562 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