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Compound Detail

CHEMBL4522930

BI-605906
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CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522930
Name BI-605906
Phase Preclinical
Structure Type MOL
InChI Key IYHHRZBKXXKDDY-UHFFFAOYSA-N
10
Targets
25
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.49
ALogP
7
HBA
2
HBD
119.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C17H22F2N4O3S2
MW 432.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.47

Activity Summary

IC50 12 meas. best 7.31
Ki 9 meas. best 6.54
EC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.31 7.31 49.0 2
AP2-associated protein kinase 1
CHEMBL3830
 IC50 6.73 5.905 188.0 4
Cyclin-G-associated kinase
CHEMBL4355
 IC50 6.73 5.92 188.0 4
D(3) dopamine receptor
CHEMBL234
 Ki 6.54 6.4267 288.4 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.48 6.4733 331.1 3
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 EC50 6.16 6.105 700.0 2
Intercellular adhesion molecule 1
CHEMBL3070
 EC50 6.16 6.16 700.0 1
NF-kappa-B inhibitor alpha
CHEMBL2898
 EC50 6.05 6.05 900.0 1
Interleukin-1 receptor-associated kinase 3
CHEMBL5081
 IC50 6.04 6.04 921.0 2
Unchecked
CHEMBL612545
 Ki 5.59 5.585 2570.4 2
4-aminobutyrate aminotransferase, mitochondrial
CHEMBL2044
 Ki 5.58 5.58 2622.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 49.0 nM 7.31 Biochemical assay -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 49.0 nM 7.31 Affinity Biochemical interaction: (Biochemical assay (inhibition of IKBKB)) EUB0... -
Cyclin-G-associated kinase IC50 = 188.0 nM 6.73 Dose response measurement (GAK) -
AP2-associated protein kinase 1 IC50 = 188.0 nM 6.73 Selectivity interaction (Kinase panel (enzymatic assay, literature)) EUB0001492b... -
AP2-associated protein kinase 1 IC50 = 272.0 nM 6.57 Dose response measurement (AAK1) -
Cyclin-G-associated kinase IC50 = 272.0 nM 6.57 Selectivity interaction (Kinase panel (enzymatic assay, literature)) EUB0001492b... -
D(3) dopamine receptor Ki = 288.4 nM 6.54 GPCRScan assay: inhibition of D3 -
D(2) dopamine receptor Ki = 331.13 nM 6.48 GPCRScan assay: inhibition of D2 -
D(2) dopamine receptor Ki = 341.44 nM 6.47 Selectivity interaction (GPCR panel (PDSP screen)) EUB0001492b DRD2 -
D(2) dopamine receptor Ki = 341.44 nM 6.47 GPCRScan assay: inhibition of D2 -
D(3) dopamine receptor Ki = 428.07 nM 6.37 GPCRScan assay: inhibition of D3 -
D(3) dopamine receptor Ki = 428.07 nM 6.37 Selectivity interaction (GPCR panel (PDSP screen)) EUB0001492b DRD3 -
Inhibitor of nuclear factor kappa-B kinase subunit beta EC50 = 700.0 nM 6.16 Affinity Phenotypic Cellular interaction: (Inhibition of expression of ICAM-1 in... -
Intercellular adhesion molecule 1 EC50 = 700.0 nM 6.16 Inhibition of expression of ICAM1 in HeLa cells -
Inhibitor of nuclear factor kappa-B kinase subunit beta EC50 = 900.0 nM 6.05 Affinity On-target Cellular interaction: (Cellular assay (inhibition of phospho-... -
NF-kappa-B inhibitor alpha EC50 = 900.0 nM 6.05 Inhibition of phospho-IκBα in HeLa cells -
Interleukin-1 receptor-associated kinase 3 IC50 = 921.0 nM 6.04 Selectivity interaction (Kinase panel (enzymatic assay, literature)) EUB0001492b... -
Interleukin-1 receptor-associated kinase 3 IC50 = 921.0 nM 6.04 Dose response measurement (IRAK3) -
Unchecked Ki = 2570.4 nM 5.59 GPCRScan assay: inhibition of GABA/PBR -
Unchecked Ki = 2622.51 nM 5.58 GPCRScan assay: inhibition of GABA/PBR -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 15
- 10.6019/CHEMBL5303304 HEK-293T 14
- 10.6019/CHEMBL4800722 Voltage-dependent L-type calcium channel subunit alpha-1C 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5303304 U2OS 10
- 10.6019/CHEMBL4800722 Unchecked 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4800722 AP2-associated protein kinase 1 5
- 10.6019/CHEMBL4800722 Cyclin-G-associated kinase 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4800722 Interleukin-1 receptor-associated kinase 3 5
- 10.6019/CHEMBL4800722 D(3) dopamine receptor 4
- 10.6019/CHEMBL4800722 Proto-oncogene tyrosine-protein kinase Src 4
- 10.6019/CHEMBL4800722 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 4
- 10.6019/CHEMBL4800722 Mitogen-activated protein kinase 14 4
- 10.6019/CHEMBL4800722 D(2) dopamine receptor 4
- 10.6019/CHEMBL4800722 Mitogen-activated protein kinase 8 3
- 10.6019/CHEMBL4800722 MAP kinase-activated protein kinase 2 3
- 10.6019/CHEMBL4800722 Protein kinase C beta type 3

Data from ChEMBL 36 via Core Engine