lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): COc1cc(CSc2nc3ccc(OC)cc3[nH]2)cc(OC)c1
InChIKey: WXFIODYGMHZQAT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.41, ALogP 3.88, HBA 5, HBD 1, PSA 56.37, QED 0.7
Compound (SMILES): COc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1
InChIKey: WSFARKDYYPRFAQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 320.42, ALogP 5.02, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
InChIKey: ZUDXFBWDXVNRKF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.32, ALogP 4.77, HBA 1, HBD 2, PSA 48.65, QED 0.43
Compound (SMILES): FC(F)(F)c1nc2ccc(SSc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1
InChIKey: BJIWXWHVTJMLCI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 434.39, ALogP 6.28, HBA 4, HBD 2, PSA 57.36, QED 0.29
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: UZKWACFLBGIUSH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 364.84 nM (pChEMBL 6.440000057220459)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
InChIKey: ZUDXFBWDXVNRKF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells assessed as induction of CYP1A1 expression after 24 hrs by ethoxyresorufin-O-deethylase assay
Measurement: EC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 284.32, ALogP 4.77, HBA 1, HBD 2, PSA 48.65, QED 0.43
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor transfected in insect Sf9 cells by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.431 nM (pChEMBL 9.369999885559082)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT1C receptor
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: UZKWACFLBGIUSH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1
Measurement: IC50 = 248.92 nM (pChEMBL 6.599999904632568)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor transfected in insect Sf9 cells by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR transfected in human HepG2 cells cotransfected with CYP3A4 incubated for 23 hrs by luciferase reporter gene assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.212 nM (pChEMBL 9.670000076293945)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of radiolabeled [Nle10]-NKA(4-10) from human NK2 receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-UHFFFAOYSA-N
Target: Protein argonaute-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV8
Assay: Binding affinity to human Argonaut protein 2 PAZ domain assessed as dissociation constant by using isothermal titration microcalorimetry
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: UZKWACFLBGIUSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-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 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human adrenergic beta2 receptor
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000082b NR1H2
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to H4R receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: UZKWACFLBGIUSH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)-CGP12177 from human adrenergic beta2 receptor
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000082b NR1H3
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 8031.56 nM (pChEMBL 5.090000152587891)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of C-FMS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human adrenergic alpha2 receptor by radioligand displacement assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD (151 to 349 residues) expressed in HepG2 cells co-expressed with pGL5-luc luciferase assessed as increase in CAR activation measured after 1 to 4 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: TBD: TBD
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: PDSP Secondary Binding target: ADRB1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 4622.75 nM (pChEMBL 5.329999923706055)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human adrenergic beta2 receptor by radioligand displacement assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins in presence of Cy5-PGC1-alpha by HTRF co-activator assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: TBD: TBD
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1284.69 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-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 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human adrenergic beta2 receptor by radioligand displacement assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: PDSP Secondary Binding target: HRH4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 18.04 nM (pChEMBL 7.739999771118164)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Competitive antagonist activity at adrenergic beta2 receptor in precontracted Hartley guinea pig tracheal ring assessed as inhibition of politerol-indiuced relaxant activity
Measurement: Kd = 0.1905 nM (pChEMBL 9.720000267028809)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD measured for >6 hrs incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 6425.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at adrenergic beta2 receptor in precontracted Hartley guinea pig tracheal ring assessed as inhibition of salbutamol-indiuced relaxant activity
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 279.58 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-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 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human recombinant Beta-2 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: PDSP Secondary Binding target: HTR3A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 351.84 nM (pChEMBL 6.449999809265137)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-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 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of Beta2 (unknown origin)
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PDSP Secondary Binding target: OPRD1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82