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Compound Detail

CHEMBL2170610

BI 9627
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CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170610
Name BI 9627
Phase Preclinical
Structure Type MOL
InChI Key QMHRLXNEGYTSRV-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.05
ALogP
3
HBA
3
HBD
99.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C16H19F3N4O2
MW 356.35
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.95

Activity Summary

IC50 9 meas. best 8.22
Ki 7 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 8.22 7.865 6.0 6
Sodium/hydrogen exchanger 1
CHEMBL2577
 IC50 6.86 6.86 138.0 2
Sodium/hydrogen exchanger 2
CHEMBL3133
 IC50 6.64 6.64 231.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.82 5.8133 1523.0 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.0 5.0 10000.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.0 5.0 10000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 % Canis lupus familiaris
CL 5.7 % Rattus norvegicus
F 33.0 % Canis lupus familiaris
F 73.0 % Rattus norvegicus
MRT 6.2 hr Canis lupus familiaris
MRT 3.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 6.0 nM 8.22 Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change afte... 22803959
Sodium/hydrogen exchanger 1 IC50 = 6.0 nM 8.22 pHi change assay with SLC9A1 -
Sodium/hydrogen exchanger 1 IC50 = 6.0 nM 8.22 Affinity Biochemical interaction (pHi change assay) EUB0000295b SLC9A1 -
Sodium/hydrogen exchanger 1 IC50 = 31.0 nM 7.51 Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propio... 22803959
Sodium/hydrogen exchanger 1 IC50 = 31.0 nM 7.51 Human platelet swelling inhibition (hPSA) assay -
Sodium/hydrogen exchanger 1 IC50 = 31.0 nM 7.51 Affinity Phenotypic Cellular interaction (Human platelet swelling inhibition (hP... -
Sodium/hydrogen exchanger 1 IC50 = 138.0 nM 6.86 Inhibition of NHE1 in rat platelet rich plasma assessed as reduction of propiona... 22803959
Sodium/hydrogen exchanger 1 IC50 = 138.0 nM 6.86 Rat platelet swelling inhibition (rPSA) assay -
Sodium/hydrogen exchanger 2 IC50 = 231.0 nM 6.64 pHi change assay with SLC9A2 -
Sodium-dependent dopamine transporter Ki = 1523.0 nM 5.82 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 1523.0 nM 5.82 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000295b SLC6A3 -
Sodium-dependent dopamine transporter Ki = 1584.89 nM 5.8 GPCRScan assay: inhibition of DAT -
5-hydroxytryptamine receptor 2A Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of 5-HT2A -
5-hydroxytryptamine receptor 2A Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of 5-HT2A -
Alpha-1D adrenergic receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of Alpha1D -
Alpha-1D adrenergic receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of Alpha1D -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507279 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507279 Epidermal growth factor receptor 13
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507279 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507279 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4689842 HEK-293T 9
- 10.6019/CHEMBL4507279 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL5303304 Fibroblast 8
22803959 10.1021/jm300601d Salmonella typhimurium 8
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL4507279 Unchecked 8
- 10.6019/CHEMBL4507279 Muscarinic acetylcholine receptor M2 8
- 10.6019/CHEMBL4689842 U2OS 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 HEK-293T 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
22803959 10.1021/jm300601d Canis familiaris 4
22803959 10.1021/jm300601d Rattus norvegicus 4

Data from ChEMBL 36 via Core Engine