lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-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 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1
InChIKey: LONYFCOVHHQLGM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: FDJJARVXDSULJD-GABJWQMDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as stimulation of ERK1/2 phosphorylation
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 754.7, ALogP 4.97, HBA 14, HBD 5, PSA 181.11, QED 0.08
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: DERHYILBHUKLGL-VMPBLTEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as stimulation of ERK1/2 phosphorylation
Measurement: EC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 810.8, ALogP 6.53, HBA 14, HBD 5, PSA 181.11, QED 0.05
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-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 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): O=C(NC(=S)Nc1nc2ccccc2s1)c1cccs1
InChIKey: IXIHJBRQCPWVRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.44, ALogP 3.48, HBA 5, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-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 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of recombinant human His6-tagged PARP4 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: FTNICLJXPYLDAH-GOTSBHOMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 636.8, ALogP -2.05, HBA 10, HBD 12, PSA 282.83, QED 0.03
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OFIHBQUKIUHAHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 2.32, HBA 9, HBD 1, PSA 111.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OHKRUKRKVNWNNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 3.48, HBA 9, HBD 1, PSA 111.63, QED 0.57
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-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 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1
InChIKey: LONYFCOVHHQLGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: FDJJARVXDSULJD-GABJWQMDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as stimulation of ERK1/2 phosphorylation in presence of 10 uM allosteric modulator PD-81723
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 754.7, ALogP 4.97, HBA 14, HBD 5, PSA 181.11, QED 0.08
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: DERHYILBHUKLGL-VMPBLTEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as stimulation of ERK1/2 phosphorylation in presence of 10 uM allosteric modulator PD-81723
Measurement: EC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 810.8, ALogP 6.53, HBA 14, HBD 5, PSA 181.11, QED 0.05
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-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 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-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 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length recombinant human His6-tagged PARP3 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OFIHBQUKIUHAHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 2.32, HBA 9, HBD 1, PSA 111.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OHKRUKRKVNWNNT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 3.48, HBA 9, HBD 1, PSA 111.63, QED 0.57
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-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 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1
InChIKey: LONYFCOVHHQLGM-UHFFFAOYSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Non-competitive inhibition of recombinant Taspase1 (unknown origin) using FRPR as substrate preincubated with compound followed by substrate addition by fluorescence spectrometry
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-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 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-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 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OFIHBQUKIUHAHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 2.32, HBA 9, HBD 1, PSA 111.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OHKRUKRKVNWNNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 3.48, HBA 9, HBD 1, PSA 111.63, QED 0.57
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-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 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1
InChIKey: LONYFCOVHHQLGM-UHFFFAOYSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase1 (unknown origin) using [35S]-methionine labeled human MLL1 (2400-2900 residues) as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by SDS-PAGE based autoradiography
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-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 = 995.5 nM (pChEMBL 6)
Descriptors: MW 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-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 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human His6-tagged PARP1 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OFIHBQUKIUHAHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 2.32, HBA 9, HBD 1, PSA 111.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OHKRUKRKVNWNNT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 3.48, HBA 9, HBD 1, PSA 111.63, QED 0.57
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-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 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as stimulation of ERK1/2 phosphorylation
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-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 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-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 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-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 membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OFIHBQUKIUHAHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 2.32, HBA 9, HBD 1, PSA 111.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OHKRUKRKVNWNNT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 3.48, HBA 9, HBD 1, PSA 111.63, QED 0.57
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-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 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as stimulation of ERK1/2 phosphorylation in presence of 10 uM allosteric modulator PD-81723
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-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 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-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 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of recombinant human His6-tagged PARP4 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49