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Compound Detail

CHEMBL5085558

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CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085558
Phase Preclinical
Structure Type MOL
InChI Key WBFJDKLBAAHKIL-UHFFFAOYSA-N
3
Targets
23
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
3.22
ALogP
7
HBA
2
HBD
116.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C19H17ClFN7O2S
MW 461.91
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.77

Activity Summary

IC50 16 meas. best 9.23
EC50 5 meas. best 7.7
Kd 2 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SRSF protein kinase 3
CHEMBL5415
 IC50 9.23 8.1083 0.6 6
SRSF protein kinase 1
CHEMBL4375
 IC50 8.57 7.6383 2.7 6
SRSF protein kinase 3
CHEMBL5415
 EC50 7.7 7.55 20.0 2
SRSF protein kinase 1
CHEMBL4375
 EC50 7.36 7.185 44.0 2
SRSF protein kinase 2
CHEMBL5668
 IC50 7.1 6.9625 80.0 4
SRSF protein kinase 1
CHEMBL4375
 Kd 6.84 6.84 145.0 1
SRSF protein kinase 2
CHEMBL5668
 Kd 6.84 6.84 145.0 1
SRSF protein kinase 2
CHEMBL5668
 EC50 6.83 6.83 149.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 504000.0 mL.min-1.g-1 Homo sapiens
CL 196000.0 mL.min-1.g-1 Mus musculus
CL 19000.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SRSF protein kinase 3 IC50 = 0.59 nM 9.23 Affinity Biochemical interaction: (Biochemical activity assay (Reaction Biology)... -
SRSF protein kinase 3 IC50 = 0.6 nM 9.22 Inhibition of human SRPK3 using GRSRSRSRSR as substrate in presence of [gamma-33... 36516476
SRSF protein kinase 1 IC50 = 2.7 nM 8.57 Affinity Biochemical interaction: (Biochemical activity assay (Reaction Biology)... -
SRSF protein kinase 1 IC50 = 3.0 nM 8.52 Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33... 36516476
SRSF protein kinase 3 EC50 = 20.0 nM 7.7 Inhibition of N-terminal nLuc-fused SRPK3 (unknown origin) transfected in lysed ... 36516476
SRSF protein kinase 3 IC50 = 20.0 nM 7.7 Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells, lyse... -
SRSF protein kinase 3 IC50 = 20.0 nM 7.7 Cellular target engagement assay with: SRPK3 -
SRSF protein kinase 3 EC50 = 40.0 nM 7.4 Inhibition of N-terminal nLuc-fused SRPK3 (unknown origin) transfected in intact... 36516476
SRSF protein kinase 3 IC50 = 40.0 nM 7.4 Selectivity interaction (NanoBRET assay (using HEK293T cells, intact mode)) EUB0... -
SRSF protein kinase 3 IC50 = 40.0 nM 7.4 Cellular target engagement assay with: SRPK3 -
SRSF protein kinase 1 EC50 = 44.0 nM 7.36 Inhibition of C-terminal nLuc-fused SRPK1 (unknown origin) transfected in lysed ... 36516476
SRSF protein kinase 1 IC50 = 44.0 nM 7.36 Cellular target engagement assay with: SRPK1 -
SRSF protein kinase 1 IC50 = 44.0 nM 7.36 Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells, lyse... -
SRSF protein kinase 2 IC50 = 80.0 nM 7.1 Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33... 36516476
SRSF protein kinase 2 IC50 = 81.0 nM 7.09 Affinity Biochemical interaction: (Biochemical activity assay (Reaction Biology)... -
SRSF protein kinase 1 EC50 = 98.0 nM 7.01 Inhibition of C-terminal nLuc-fused SRPK1 (unknown origin) transfected in intact... 36516476
SRSF protein kinase 1 IC50 = 98.0 nM 7.01 Cellular target engagement assay with: SRPK1 -
SRSF protein kinase 1 IC50 = 98.0 nM 7.01 Selectivity interaction (NanoBRET assay (using HEK293T cells, intact mode)) EUB0... -
SRSF protein kinase 2 Kd = 145.0 nM 6.84 Reverse ITC (compound as receptor). Domain start/stop: G62-S699 -
SRSF protein kinase 1 Kd = 145.0 nM 6.84 Binding affinity to SRPK1 (unknown origin) assessed as dissociation constant by ... 36516476

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 U2OS 10
- 10.6019/CHEMBL5058564 HEK-293T 8
36516476 10.1021/acs.jmedchem.2c01705 ADMET 7
- 10.6019/CHEMBL5058564 Fibroblast 6
36516476 10.1021/acs.jmedchem.2c01705 SRSF protein kinase 1 6
36516476 10.1021/acs.jmedchem.2c01705 SRSF protein kinase 3 5
36516476 10.1021/acs.jmedchem.2c01705 Unchecked 5
- 10.6019/CHEMBL5058541 SRSF protein kinase 3 4
- 10.6019/CHEMBL5058541 SRSF protein kinase 1 4
36516476 10.1021/acs.jmedchem.2c01705 SRSF protein kinase 2 4
- 10.6019/CHEMBL5465560 SRSF protein kinase 3 3
- 10.6019/CHEMBL5465560 SRSF protein kinase 1 3
36516476 10.1021/acs.jmedchem.2c01705 No relevant target 2
- 10.6019/CHEMBL5058541 SRSF protein kinase 2 2
- 10.6019/CHEMBL5058541 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5058541 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5058541 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5058541 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5058541 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine