lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2
InChIKey: DSZRZFCUYHAAAE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of recombinant human C-terminal His6-tagged IDO2 (14-420 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate after 30 mins in presence of catalase by methylene blue dye based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 262.27, ALogP 2.24, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(N(C(=O)CC(=O)O)C4CCCC4)CC3)ccc21
InChIKey: FXSYQODCNXHQNQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 501.59, ALogP 3.04, HBA 6, HBD 3, PSA 142.37, QED 0.25
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4CO)CC3)ccc21
InChIKey: QVZZKXUZNHHNMN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 459.55, ALogP 1.82, HBA 6, HBD 3, PSA 125.3, QED 0.38
Compound (SMILES): C/C(=C\c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1
InChIKey: IXFGZAXVTMBUTB-WYMLVPIESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)n1
InChIKey: RVSRWCXALFSUOD-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 361.23, ALogP 4.78, HBA 5, HBD 2, PSA 73.06, QED 0.7
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: DGOWDUFJCINDGI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.31, ALogP 1.38, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCCCC3)ccc21
InChIKey: ZZLHKGIGMFVTHQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 445.57, ALogP 3.1, HBA 5, HBD 2, PSA 105.07, QED 0.46
Compound (SMILES): CCOC(=O)C1(c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)CC1
InChIKey: FCCJGNOUIYGKAC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 404.47, ALogP 2.4, HBA 6, HBD 2, PSA 111.06, QED 0.37
Compound (SMILES): CCNC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: BXEDCNVFSZUBPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 377.24, ALogP 3.72, HBA 5, HBD 3, PSA 105.82, QED 0.65
Compound (SMILES): CSc1sc(C(=O)NN)c2c1C=CCC2
InChIKey: JKZGSVSZMWRNFW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 240.35, ALogP 2.03, HBA 4, HBD 2, PSA 55.12, QED 0.36
Compound (SMILES): Clc1cccc(Cl)c1Nc1ncc[nH]1
InChIKey: JMIQFISPBOHMQG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 228.08, ALogP 3.46, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC
InChIKey: GMUJSLQGNHXBQA-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 361.57, ALogP 5.89, HBA 2, HBD 1, PSA 38.33, QED 0.26
Compound (SMILES): C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
InChIKey: CYXKNKQEMFBLER-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 277.5, ALogP 5.3, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: VQQVWGVXDIPORV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 248.24, ALogP 1.93, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
InChIKey: UFMQJYHLIUACCG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human U87 MG cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.24, ALogP 1.84, HBA 6, HBD 0, PSA 95.1, QED 0.39
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: XTUXOBJKZJZVKD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor (InsR) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.74, ALogP 4.89, HBA 7, HBD 3, PSA 98.31, QED 0.37
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: IBBNKINXTRKICJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 9.506 nM (pChEMBL 8.020000457763672)
Descriptors: MW 355.48, ALogP 6.52, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1ccc(C2CC(O)CCC2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: GTPγ[35S] Functional Assay: Functional activity was evaluated using GTPγ[35S] assay in CHO membrane extracts expressing recombinant hCB1 (human CB1) receptors or hCB2 (human CB2) receptors. The assay relies on the binding of GTPγ[35S], a radiolabeled nonhydrolyzable GTP analogue, to the G protein upon binding of an agonist of the G-protein-coupled receptor. In this system, agonists stimulate GTPγ[35S] binding whereas neutral antagonist have no effect and inverse agonists decrease GTPγ[35S] basal binding.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1NCCO2
InChIKey: JDFLCCTUDMVCCS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 230.27, ALogP 2.27, HBA 4, HBD 3, PSA 61.97, QED 0.74
Compound (SMILES): COc1cc(C)c(Nc2ncc[nH]2)cc1C(C)(C)C
InChIKey: QELYRGGNEIAOKD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 259.35, ALogP 3.77, HBA 3, HBD 2, PSA 49.94, QED 0.88
Compound (SMILES): COc1c(C(C)(C)C)cc(C)c(Nc2ncc[nH]2)c1C
InChIKey: AZADEQYOIWOMER-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 273.38, ALogP 4.08, HBA 3, HBD 2, PSA 49.94, QED 0.89
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1OCCO2
InChIKey: NDFYRGCPDAFQDG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 231.25, ALogP 2.23, HBA 4, HBD 2, PSA 59.17, QED 0.83
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: PASOFFRBGIVJET-YRKGHMEHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: LJSBBBWQTLXQEN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): CCC(CC)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: DFTIEXAJOSDHTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 284.38, ALogP 1.39, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCN(C)C(=O)c2nsc3ccccc23)CC1
InChIKey: NXHJZSQUERIEOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 424.57, ALogP 3.59, HBA 6, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIKey: BVKLJQKPEWBBEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.62, ALogP 4.24, HBA 7, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CN(CCCCN1CCN(c2csc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12
InChIKey: HTCUAKYQUZVIQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.58, ALogP 4.86, HBA 6, HBD 0, PSA 52.82, QED 0.36
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: HMMNZALKMVCHHZ-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Compound was evaluated for binding affinity towards cannabinoid receptor in rat brain P2 membrane
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 363.56, ALogP 6.46, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3cccnc23)cc1
InChIKey: PAIOGTBZFHOIGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CSc2ccccc2O1
InChIKey: QAUVAHYHKLRJCQ-CQSZACIVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.46, ALogP 3.23, HBA 6, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): Nc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: NMPJZCBLQWVVEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 2, PSA 76.72, QED 0.52
Compound (SMILES): O=C(C[C@@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-IBGZPJMESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: NIQINMSYVZRSSS-MSNCXEFOSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Tested for inhibitory concentration against HIV-2 protease
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 655.88, ALogP 4.87, HBA 6, HBD 4, PSA 123.66, QED 0.23
Compound (SMILES): CN(CCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12
InChIKey: NHELSUKECDTJIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 338.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 453.58, ALogP 4.88, HBA 5, HBD 0, PSA 53.51, QED 0.36
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 348.49, ALogP 6.1, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Nc1ncc(CN2CCc3c([nH]c4ccccc34)C2)c(N)n1
InChIKey: GQMRCYBXVKJXAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 294.36, ALogP 1.68, HBA 5, HBD 3, PSA 96.85, QED 0.67
Compound (SMILES): Cn1c(C(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)cc2ccccc21
InChIKey: ZBQMJMAWFWQVBB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.51, ALogP 5.23, HBA 7, HBD 1, PSA 98.07, QED 0.18
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: VCCRNZQBSJXYJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed in COS-7 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: DEJIGJUTJUIFLI-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 659.77, ALogP -1.04, HBA 9, HBD 5, PSA 232.45, QED 0.04
Compound (SMILES): O=C(NCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1nsc2ccccc12
InChIKey: DQVSZMGSVSMZTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 411.5, ALogP 3.76, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): CN1CCN(CCNC(=O)c2nsc3ccccc23)CC1
InChIKey: WMXVMIIWAHJNQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 1.27, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=CN(O)C(CCC(=O)N1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RYHIQCQLOAVPLG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.52, ALogP 3.01, HBA 8, HBD 1, PSA 122.68, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1ccccc1
InChIKey: YJOFXQWQYIOWNT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor (InsR) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.4, ALogP 3.19, HBA 5, HBD 3, PSA 105.82, QED 0.67
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2C
InChIKey: DWMBEPKCENULIA-PYMCNQPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibitory activity against acetylcholinesterase from electric eel
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 261.32, ALogP 1.43, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: YWNDDZRHHBUBPB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.3, ALogP 0.47, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCCO1
InChIKey: QYMSAHRHXPUNSA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 475.44, ALogP 3.55, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1nsc2ccccc12
InChIKey: XXTACOMMLAVRLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 400.94, ALogP 3.5, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CN(C)C1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)CCC2(F)F)CC1
InChIKey: ICRPTZMWRJGNQI-CLIDGEQKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity at Vasopressin V1a receptor, performed using [3H]AVP on rat liver
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 648.75, ALogP 7.23, HBA 4, HBD 1, PSA 72.96, QED 0.22
Compound (SMILES): O=CN(O)C(CCN1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: ZOYPENCXBQHGNW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 518.51, ALogP 3.09, HBA 8, HBD 1, PSA 105.61, QED 0.27
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
InChIKey: COCYGNDCWFKTMF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): c1ccc2c(c1)CCCC2CCCCN1CCN(C2CCCCC2)CC1
InChIKey: TVHNNUAZUKDSIT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 354.58, ALogP 5.23, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: WFPYLUYNQSOURF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.38, ALogP 4.36, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): O=P1(NCCCl)OCCCN1CCCl
InChIKey: HOMGKSMUEGBAAB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN(C)C(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)c(=O)n2C
InChIKey: BXPLXNIOYCKFRO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 2.17, HBA 5, HBD 2, PSA 105.07, QED 0.5
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4)CC3)ccc21
InChIKey: UEHUUGPRNMGESG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 429.52, ALogP 2.46, HBA 5, HBD 2, PSA 105.07, QED 0.48
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCCC3)ccc21
InChIKey: NSRPFWUFZRMLQX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 431.54, ALogP 2.71, HBA 5, HBD 2, PSA 105.07, QED 0.48
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC(=O)NCCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: BEBFZWMAQUMXCV-GNSKLVJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 734.88, ALogP -0.24, HBA 8, HBD 6, PSA 235.25, QED 0.04
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: LRXQXKLOGRGIPF-WDYNHAJCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Human trypsin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 683.88, ALogP 1.37, HBA 7, HBD 5, PSA 206.15, QED 0.06
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: AGWHMMSWHSTQTA-IZLXSDGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 669.85, ALogP 1.33, HBA 7, HBD 5, PSA 206.15, QED 0.07
Compound (SMILES): COc1cc2c(c3c1OCO3)[C@H](C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-VIFPVBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3N(C)[C@@H]12
InChIKey: AFSDRTXSPIZEMA-QAPCUYQASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase in electric eel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 2.94, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CN1C(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: ZAGFXXPMKXEROI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.53, ALogP 2.01, HBA 8, HBD 1, PSA 148.32, QED 0.24
Compound (SMILES): CC(C)N(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12
InChIKey: HEAHUWCNJIVAHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.51, ALogP 4.84, HBA 6, HBD 0, PSA 75.61, QED 0.42
Compound (SMILES): COc1ccc2c(c1)CN(Cc1cnc(N)nc1N)CC2c1cccc([N+](=O)[O-])c1
InChIKey: SZNFKQXJHREVCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 406.45, ALogP 2.71, HBA 8, HBD 2, PSA 133.43, QED 0.49
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(CO)CO
InChIKey: WGXKBOQJZAHOOA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 479.43, ALogP 1.97, HBA 8, HBD 3, PSA 133.6, QED 0.25
Compound (SMILES): CCOc1c2ccoc2cc2oc(/C=C/c3ccccc3)cc(=O)c12
InChIKey: TZRUAYHMQMKKLT-CMDGGOBGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for [125I]AB-MECA against rat Adenosine A3 receptor
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 332.36, ALogP 5.11, HBA 4, HBD 0, PSA 52.58, QED 0.52
Compound (SMILES): CC(C)OP(=O)(F)OC(C)C
InChIKey: MUCZHBLJLSDCSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 184.15, ALogP 2.91, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC(/C=C/[C@H]1C[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-DHPCXDHDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor RAR-gamma
Measurement: Kd > 10 nM (pChEMBL 8)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: HWKDDIYQGMIJRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.53, ALogP 4.53, HBA 6, HBD 0, PSA 62.47, QED 0.46
Compound (SMILES): CN(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12
InChIKey: UCKJTPKYDOVULT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.53, ALogP 4.1, HBA 5, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): O=C(NCCCN1CCC(c2noc3cc(Cl)ccc23)CC1)c1nsc2ccccc12
InChIKey: TZNZWIRUAXXIMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 3715.3 nM (pChEMBL 5.429999828338623)
Descriptors: MW 454.98, ALogP 5.09, HBA 6, HBD 1, PSA 71.26, QED 0.41
Compound (SMILES): CN(CC(=O)N[C@H]1CCCC(C(=N)N)C1O)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: ABJUGLXDGYDGLY-AGYKMIKPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against plasmin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.68, ALogP -1.43, HBA 7, HBD 7, PSA 230.08, QED 0.09
Compound (SMILES): CC1c2ccc3c4ccccc4n(C)c3c2CCN1Cc1cnc(N)nc1N
InChIKey: KZNVWZDVHNNDIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.48, ALogP 3.41, HBA 6, HBD 2, PSA 85.99, QED 0.56
Compound (SMILES): C1COC(N2CCOCC2)=N1
InChIKey: ICFHSWCDTICIIC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity towards human Alpha-2C adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 156.18, ALogP -0.3, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-NVQSDHBMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CN(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc12
InChIKey: JPOVKHZRJJFBHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 423.49, ALogP 4.02, HBA 5, HBD 0, PSA 66.65, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2noc3ccccc23)CC1
InChIKey: ZPEOMOBNWFUZJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.45, ALogP 2.39, HBA 6, HBD 1, PSA 70.84, QED 0.71
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C1=O
InChIKey: LSWGUPLJLWZCIM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 495.94, ALogP 2.45, HBA 7, HBD 2, PSA 133.32, QED 0.24
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-PLNGDYQASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol; Agonist
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2C
InChIKey: GVJXSDRIRBRKBI-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibitory activity against acetylcholinesterase from electric eel
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ncccc23)cc1
InChIKey: CZKWSFFVLCDVHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccccc1
InChIKey: UNEYLLTUCHPYFQ-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for binding affinity against N-His (D381E) Interleukin -1 beta converting enzyme
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.43, ALogP 2.5, HBA 6, HBD 2, PSA 119, QED 0.54
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
InChIKey: PBHFNBQPZCRWQP-QUCCMNQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCC1(CC)OCC([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: PIPNMGRIVITFEC-VQCQRNETSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.52, ALogP 4.3, HBA 8, HBD 1, PSA 111.6, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: CKIQSCJROIUFAT-XAYFZMMHSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Binding affinity towards competitive inhibition against rat microsomal Oxidosqualene-lanosterol cyclase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.63, ALogP 6.28, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: IUHMWLMDASQDJQ-ZBFHGGJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase in electric eel
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 289.38, ALogP 2.12, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: VSPVCSDDENDBFH-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase in electric eel
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.54, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: RZTCAABKSWEFOJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 486.51, ALogP 1.67, HBA 8, HBD 2, PSA 157.11, QED 0.23
Compound (SMILES): O=CN(O)C(COCCO)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: LEFXWKHWSSYLEF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 479.43, ALogP 2.38, HBA 8, HBD 2, PSA 122.6, QED 0.21
Compound (SMILES): COCC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: DFIPAYGHEIHLSB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 449.4, ALogP 3.01, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCF
InChIKey: DOGHEWWVBBVYEY-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 349.53, ALogP 6.22, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): COc1ccc(Nc2ncc[nH]2)c(C)c1
InChIKey: BEAKKNUWBXQLLR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 203.25, ALogP 2.47, HBA 3, HBD 2, PSA 49.94, QED 0.81
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: BZGHPHUNZKSCKZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.27, ALogP 6.14, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIKey: ONVYCEKKOOSVPA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.82, ALogP 6.03, HBA 4, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)c(=O)n2C
InChIKey: JTKVGEHPFAGSHN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 406.49, ALogP 2.65, HBA 6, HBD 2, PSA 111.06, QED 0.37
Compound (SMILES): c1c[nH]c(Nc2ccc3nccnc3c2)n1
InChIKey: CDFWKVORAWOKDO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 211.23, ALogP 2.1, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2c(c1)OCO2)C(=O)[C@@H](CCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: CWJKCEXIFVPVMG-FTJBHMTQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 699.83, ALogP 0.67, HBA 9, HBD 5, PSA 224.61, QED 0.09
Compound (SMILES): CCCCCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: DWWIRHAMULCRPA-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 649.86, ALogP 1.32, HBA 7, HBD 5, PSA 206.15, QED 0.06
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCO1
InChIKey: FXNNPMSELIMMHU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity towards human Alpha-2C adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 216.28, ALogP 2.04, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: QQJMEMQSYAOKGB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.43, ALogP 4.98, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1ccc(Nc2ncc[nH]2)c(C)c1OC
InChIKey: AMBHHYSUKMHFDB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.27, ALogP 2.48, HBA 4, HBD 2, PSA 59.17, QED 0.85
Compound (SMILES): O=C(NCCN1CCN(c2csc3cc(F)ccc23)CC1)c1noc2ccccc12
InChIKey: CUAXKVLQJDIYRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 1037.6 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.5, ALogP 3.73, HBA 6, HBD 1, PSA 61.61, QED 0.53
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: VBGLYOIFKLUMQG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Competitive inhibition of human liver microsomes CYP1A2 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate measured every 5 mins for 30 mins in presence of NADPH by fluorescence assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.44, ALogP 5.73, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2C
InChIKey: GVJXSDRIRBRKBI-FPOVZHCZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase in electric eel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2C
InChIKey: DWMBEPKCENULIA-OCCSQVGLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase in electric eel
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 261.32, ALogP 1.43, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3N(C)[C@@H]12
InChIKey: AKAKQLGKPNQEPO-RDJZCZTQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase in electric eel
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.39, ALogP 2.33, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: FYXWOKCKADGGGY-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase in electric eel
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 367.45, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C
InChIKey: SUYCPJVAABOKNP-UNMCSNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase in electric eel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 3.39, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): O=CN(O)C(CO)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: VWWHTVYUWIWLPA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 435.38, ALogP 2.36, HBA 7, HBD 2, PSA 113.37, QED 0.35
Compound (SMILES): CN(CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O)S(C)(=O)=O
InChIKey: YZAPRHDGKDEXIQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 526.51, ALogP 2.26, HBA 8, HBD 1, PSA 130.52, QED 0.27
Compound (SMILES): CN(C)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: YUAGFRRWRZNRHN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.45, ALogP 2.93, HBA 7, HBD 1, PSA 96.38, QED 0.33
Compound (SMILES): O=C(NCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIKey: RDWHXTXGJUIKOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.57, ALogP 3.46, HBA 7, HBD 1, PSA 61.36, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2nsc3ccccc23)CC1
InChIKey: MQPHIJKZERHYFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.54, ALogP 3.25, HBA 6, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): CCC[C@H]1CCCCC1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-VUWPPUDQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity towards human Alpha-2C adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCCO1
InChIKey: LAMFPOWZDAOQTK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity towards human Alpha-2C adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 230.31, ALogP 2.43, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): COc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIKey: CAGNWIMSXINYME-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.85, ALogP 5.02, HBA 5, HBD 1, PSA 59.93, QED 0.53