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Compound Detail

CHEMBL4209540

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Cc1cccc(-c2nc(N)sc2-c2ccc3ncccc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209540
Phase Preclinical
Structure Type MOL
InChI Key DKLCXLVLUXDLJI-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.31
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N4S
MW 318.41
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.60

Activity Summary

IC50 2 meas. best 9.7
EC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.7 8.21 0.2 2
Cryptosporidium parvum
CHEMBL612855
 EC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.2 nM 9.7 Inhibition of recombinant Cryptosporidium parvum FIKK using RRRAPSFYRK peptide a... 28162900
Unchecked IC50 = 190.0 nM 6.72 Inhibition of Cryptosporidium parvum CDPK1 using PLARTLSVAGLPGKK peptide as subs... 28162900
Cryptosporidium parvum EC50 = 2600.0 nM 5.58 Antiparasitic activity against Cryptosporidium parvum Iowa oocysts infected in h... 28162900

Literature References

PubMed DOI Target Context # Activities
28162900 10.1016/j.bmc.2017.01.036 Unchecked 6
28162900 10.1016/j.bmc.2017.01.036 3-phosphoinositide-dependent protein kinase 1 3
28162900 10.1016/j.bmc.2017.01.036 MAP/microtubule affinity-regulating kinase 4 2
28162900 10.1016/j.bmc.2017.01.036 Mitogen-activated protein kinase 14 2
28162900 10.1016/j.bmc.2017.01.036 Receptor-interacting serine/threonine-protein kinase 2 2
28162900 10.1016/j.bmc.2017.01.036 Tyrosine-protein kinase Yes 2
28162900 10.1016/j.bmc.2017.01.036 TGF-beta receptor type-1 2
28162900 10.1016/j.bmc.2017.01.036 TAK1/TAB1 2
28162900 10.1016/j.bmc.2017.01.036 ADMET 2
28162900 10.1016/j.bmc.2017.01.036 Tyrosine-protein kinase JAK2 1
28162900 10.1016/j.bmc.2017.01.036 Serine/threonine-protein kinase N2 1
28162900 10.1016/j.bmc.2017.01.036 Serine/threonine-protein kinase tousled-like 1 1
28162900 10.1016/j.bmc.2017.01.036 Serine/threonine-protein kinase Sgk1 1
28162900 10.1016/j.bmc.2017.01.036 Calcium/calmodulin-dependent protein kinase kinase 2 1
28162900 10.1016/j.bmc.2017.01.036 Tau-tubulin kinase 2 1
28162900 10.1016/j.bmc.2017.01.036 Ribosomal protein S6 kinase alpha-1 1
28162900 10.1016/j.bmc.2017.01.036 Homeodomain-interacting protein kinase 2 1
28162900 10.1016/j.bmc.2017.01.036 Mitogen-activated protein kinase kinase kinase kinase 2 1
28162900 10.1016/j.bmc.2017.01.036 Mitogen-activated protein kinase 8 1
28162900 10.1016/j.bmc.2017.01.036 Ribosomal protein S6 kinase beta-1 1

Data from ChEMBL 36 via Core Engine