lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10196.1 nM (pChEMBL 4.989999771118164)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 496.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 8608.9 nM (pChEMBL 5.070000171661377)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3693.8 nM (pChEMBL 5.429999828338623)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 27670.1 nM (pChEMBL 4.559999942779541)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9945.3 nM (pChEMBL 5)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 389.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 1799 nM (pChEMBL 5.75)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 = 5530.1 nM (pChEMBL 5.260000228881836)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as reduction in ERK1/2 phosphorylation preincubated for 30 mins followed by CSF1 addition and measured after 10 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: CSF1R Kinase Assay: The activity of CSF1R kinase (CSF1R, SEQ ID NO: 1) was determined spectroscopically using a coupled pyruvate kinase/lactate dehydrogenase assay that continuously monitors the ATP hydrolysis-dependent oxidation of NADH (e.g., Schindler et al. Science (2000) 289: 1938-1942 Assays were conducted in 384-well plates (100 μL final volume) using 10 nM CSF1R (Eurofins), 1.5 units pyruvate kinase, 2.1 units lactate dehydrogenase, 1 mM phosphoenol pyruvate, 0.28 mM NADH, 0.7 mg/mL PolyEY and 1 mM ATP in assay buffer (100 mM Tris, pH 7.5, 15 mM MgCl2, 0.5 mM DTT, 0.1% octyl-glucoside, 0.002% (w/v) BSA, and 0.002% Triton X-100). Inhibition of CSF1R was measured by adding serial diluted test compound (final assay concentration of 1% DMSO). A decrease in absorption at 340 nm was monitored continuously for 4 hours at 30° C. on a multi-mode microplate reader (BioTek). The reaction rate was calculated using the 2-3 h time frame. The reaction rate at each concentration of compound was converted to percent inhibition using controls (i.e. reaction with no test compound and reaction with a known inhibitor) and IC50values were calculated by fitting a four-parameter sigmoidal curve to the data using Prism (GraphPad software).
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: c-Kit Kinase Assay: The activity of unphosphorylated c-KIT kinase (c-KIT, SEQ ID NO: 2) was determined spectroscopically using a coupled pyruvate kinase/lactate dehydrogenase assay that continuously monitors the ATP hydrolysis-dependent oxidation of NADH (e.g., Schindler et al. Science (2000) 289: 1938-1942). Assays were conducted in 384-well plates (100 μL final volume) using 16 nM c-KIT (DeCode Biostructures), 1.5 units pyruvate kinase, 2.1 units lactate dehydrogenase, 1 mM phosphoenol pyruvate, 0.28 mM NADH, 0.7 mg/mL PolyEY and 1 mM ATP in assay buffer (100 mM Tris, pH 7.5, 15 mM MgCl2, 0.5 mM DTT, 0.1% octyl-glucoside, 0.002% (w/v) BSA, and 0.002% Triton X-100). Inhibition of c-KIT was measured by adding serial diluted test compound (final assay concentration of 1% DMSO). A decrease in absorption at 340 nm was monitored continuously for 6 hours at 30° C. on a multi-mode microplate reader (BioTek). The reaction rate was calculated using the 2-3 h time frame. The reaction rate at each concentration of compound was converted to percent inhibition using controls (i.e. reaction with no test compound and reaction with a known inhibitor) and IC50 values were calculated by fitting a four-parameter sigmoidal curve to the data using Prism (GraphPad software). as implemented in the GraphPad Prism software package.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cells by FMP assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 after 60 mins by fluorescence assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 after 60 mins by fluorescence assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 after 60 mins by fluorescence assay
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 after 60 mins by fluorescence assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to AAK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: XHZDAKAAKUZJHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 437.94, ALogP 3.34, HBA 8, HBD 2, PSA 84.03, QED 0.5
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells in presence of 0.25 uM tamoxifen
Measurement: IC50 = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HYNANJUKEMCYEQ-GVYRHCHYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.46, ALogP 1.94, HBA 6, HBD 1, PSA 116.57, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human H838 cells
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: NanoBRET assay (FKBP51-NLuc) (FKBP1A)
Measurement: IC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: DCYOTMCWHBEKAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: HHRZBUWNLICHOO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccncc3C2=O)c(Cl)c1
InChIKey: CVGSBYQJDYXQRK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cells by FMP assay
Measurement: EC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 after 60 mins by fluorescence assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 after 60 mins by fluorescence assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 after 60 mins by fluorescence assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 after 60 mins by fluorescence assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 after 60 mins by fluorescence assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin) assessed as dissociation constant
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells in presence of 0.25 uM tamoxifen
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) after 40 mins by scintillation counting analysis in presence of [gamma33P]-ATP
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of human recombinant MLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: NanoBRET assay (FKBP12-NLuc) (FKBP1A)
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: DCYOTMCWHBEKAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: HHRZBUWNLICHOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccncc3C2=O)c(Cl)c1
InChIKey: CVGSBYQJDYXQRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 10799 nM (pChEMBL 4.96999979019165)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src (unknown origin) after 40 mins by scintillation counting analysis in presence of [gamma33P]-ATP
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant Met
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: NanoBRET assay (FKBP12-NLuc) (FKBP1B)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using fluorometric substrate measured after 60 mins by FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 4095 nM (pChEMBL 5.389999866485596)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of recombinant D2 receptor (unknown origin)
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of human recombinant MEK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: NanoBRET assay (FKBP12-NLuc) (FKBP4)
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65