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Compound Detail

CHEMBL4516982

BI 1935
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CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516982
Name BI 1935
Phase Preclinical
Structure Type MOL
InChI Key KMESAVNRPDKZCQ-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
3.80
ALogP
8
HBA
1
HBD
103.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C24H21F3N6O3
MW 498.47
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -2.14

Activity Summary

Ki 6 meas. best 5.35
IC50 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.15 8.15 7.0 2
Thromboxane-A synthase
CHEMBL1835
 IC50 6.88 6.88 132.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.35 5.3333 4477.0 3
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 5.23 5.23 5920.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.2 5.2 6279.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 7.0 nM 8.15 Human soluble epoxide hydrolase inhibition -
Bifunctional epoxide hydrolase 2 IC50 = 7.0 nM 8.15 Affinity Biochemical interaction (Human soluble epoxide hydrolase inhibition) EU... -
Thromboxane-A synthase IC50 = 132.0 nM 6.88 Selectivity interaction (Eurofins-Panlabs screen) EUB0000542a CYP5A1 -
Sodium-dependent dopamine transporter Ki = 4477.0 nM 5.35 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 4480.0 nM 5.35 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000542a SLC6A3 -
Sodium-dependent dopamine transporter Ki = 5011.87 nM 5.3 GPCRScan assay: inhibition of DAT -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 5920.0 nM 5.23 Selectivity interaction (Eurofins-Panlabs screen) EUB0000542a ALOX5 -
Sigma non-opioid intracellular receptor 1 Ki = 6279.0 nM 5.2 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 6309.57 nM 5.2 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 6280.0 nM 5.2 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000542a SIGMAR1 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 430
- 10.6019/CHEMBL4689842 U2OS 429
- 10.6019/CHEMBL4689842 Fibroblast 429
- 10.6019/CHEMBL4507283 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507283 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5303304 Fibroblast 11
- 10.6019/CHEMBL4507283 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507283 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507283 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL4507283 Thromboxane-A synthase 6
- 10.6019/CHEMBL4507283 Voltage-dependent L-type calcium channel subunit alpha-1C 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 U2OS 5
- 10.6019/CHEMBL4507283 Polyunsaturated fatty acid 5-lipoxygenase 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507283 Sodium-dependent dopamine transporter 4
- 10.6019/CHEMBL4507283 Proto-oncogene tyrosine-protein kinase receptor Ret 4

Data from ChEMBL 36 via Core Engine