lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ccc(C(=O)O)nc12
InChIKey: BSIBQJVOGKCIEL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 480.53, ALogP 4.38, HBA 8, HBD 2, PSA 133.67, QED 0.32
Compound (SMILES): Cc1ccnc2nc(-c3cccc4ccccc34)cc(O)c12
InChIKey: DAYKXJRPLWUPRH-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 286.33, ALogP 4.46, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)C=O
InChIKey: IPOQILCXZOXJQX-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Ability to block cathepsin L-catalyzed hydrolysis of the fluorogenic substrate Z-Phe-Arg-NHMec
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.51, ALogP 1.1, HBA 6, HBD 4, PSA 151.44, QED 0.07
Compound (SMILES): O=C(OC1CCCC1Oc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: NIUBYBAPAVVDMG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 494.45, ALogP 3.6, HBA 9, HBD 5, PSA 170.82, QED 0.24
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O
InChIKey: QLYHVKQIKYGJHI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 415.46, ALogP 3.44, HBA 7, HBD 2, PSA 120.78, QED 0.45
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 471.52, ALogP 2.99, HBA 7, HBD 4, PSA 150.22, QED 0.22
Compound (SMILES): CCc1sc(CCc2cc(OC3CCCCC3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: KVMGSEHSJXQRMD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 571.19, ALogP 8.13, HBA 7, HBD 2, PSA 85.37, QED 0.24
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: GBIDPAPOSPLFEC-YJXPDNFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of [3H]LVP binding to vasopressin receptor in medullary membranes of pig kidney.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1051.35
Compound (SMILES): CCOc1ccccc1NC(=O)OCCN1CCCCC1
InChIKey: AKAUVJAKQZMDKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 292.38, ALogP 3.12, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): N=C(N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4ccccc4)ccc3[nH]2)cc1
InChIKey: FKVAHKLEZNYJIE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 405.48, ALogP 3.24, HBA 4, HBD 4, PSA 124.72, QED 0.29
Compound (SMILES): CCCn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: WVGKVWTVHFQFDS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.56, ALogP 4.12, HBA 5, HBD 3, PSA 113.86, QED 0.28
Compound (SMILES): Cc1cc(N2CCc3ccccc3C2)cc(NCCO)n1
InChIKey: HOPVAQQEEJHKLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 283.38, ALogP 2.36, HBA 4, HBD 2, PSA 48.39, QED 0.9
Compound (SMILES): Cc1ccc2c(=O)cc(-c3cccc(F)c3)[nH]c2n1
InChIKey: AFJQIXFUZDUCHX-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 254.26, ALogP 3.04, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): C[C@@H](N)C(=O)N[C@H](C)C(=O)O
InChIKey: DEFJQIDDEAULHB-QWWZWVQMSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C=O
InChIKey: RWYYEVPBPUGHII-QWRGUYRKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Ability to block cathepsin B-catalyzed hydrolysis of the fluorogenic substrate Z-Arg-Arg-NHMec
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.44, ALogP -3.15, HBA 6, HBD 6, PSA 221.14, QED 0.06
Compound (SMILES): O=C(NCN1CCN(c2ccccc2Cl)CC1)c1cccc(Cl)c1
InChIKey: OFDQLTVLCXEIAI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 364.28, ALogP 3.5, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)cc1
InChIKey: FJYYLTSACBJXID-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccc(C)cc2)CC1
InChIKey: YBUOJMCAVXYQBO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIKey: DLMNZGAILMQDHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 10.1-10.7
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 414.47, ALogP 4.04, HBA 6, HBD 2, PSA 107.89, QED 0.45
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc([S+](C)[O-])n2C
InChIKey: POMRKIYLMQTFLO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 501.62, ALogP 3.75, HBA 9, HBD 1, PSA 124.36, QED 0.3
Compound (SMILES): CCc1sc(CCc2cc(OC(CC)CC)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: CQBWKRQJPJUWGX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 559.18, ALogP 7.98, HBA 7, HBD 2, PSA 85.37, QED 0.22
Compound (SMILES): CCc1sc(CCc2cc(OCC(C)(C)C)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: OJSLUAPRRBQNFU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 559.18, ALogP 7.84, HBA 7, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ncn(CC(=O)O)c12
InChIKey: LPSIVANHQOKDRV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 469.51, ALogP 3.17, HBA 9, HBD 2, PSA 138.6, QED 0.33
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)n3C)c1
InChIKey: HOJPBPGEDSEDDL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 479.56, ALogP 3.27, HBA 7, HBD 3, PSA 132.32, QED 0.26
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH]cnc2nncc1-2
InChIKey: FVWDJNIXECRPSL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 411.47, ALogP 3.57, HBA 7, HBD 2, PSA 112.16, QED 0.42
Compound (SMILES): CCc1sc(CCc2cc(OC3CCCC3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: GZPUBUNYFARCTO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 557.16, ALogP 7.74, HBA 7, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): Cc1cc(N2CCc3ccccc3C2)cc(NC(=O)CO)n1
InChIKey: ZDKVEXUAJBZRNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 297.36, ALogP 1.88, HBA 4, HBD 2, PSA 65.46, QED 0.91
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(N2CCc3ccccc3C2)cc(C)n1
InChIKey: RLVQGJIROUBSPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 339.4, ALogP 2.45, HBA 5, HBD 1, PSA 71.53, QED 0.69
Compound (SMILES): OCCNc1cc(N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: VVOHFUDFUMYCGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 319.41, ALogP 3.2, HBA 4, HBD 2, PSA 48.39, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)OCCN1C[C@H](C)C[C@H](C)C1
InChIKey: SDVIUVQHUDGVJR-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 320.43, ALogP 3.61, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CCCCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)C=O)cc1
InChIKey: MKVDCMWRUAUIIV-NSOVKSMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Ability to block cathepsin L-catalyzed hydrolysis of the fluorogenic substrate Z-Phe-Arg-NHMec
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 530.62, ALogP 4.2, HBA 6, HBD 2, PSA 110.8, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
InChIKey: QPKPFUJFLVQTCR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 359.86, ALogP 2.86, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(S(C)(=O)=O)n2C
InChIKey: DBOFYPYOFJZIKZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 517.62, ALogP 3.42, HBA 10, HBD 1, PSA 135.44, QED 0.31
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCC(c2cccc3c2OCCO3)CC1
InChIKey: OYAFLVNFRTYRSK-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 369.44, ALogP 3.43, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nnn2C
InChIKey: KKSNCFMVYUFKBT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 440.52, ALogP 3.41, HBA 9, HBD 1, PSA 114.19, QED 0.39
Compound (SMILES): CCc1sc(CCc2cc(OCC3(C)CC3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: MNHHOQWQNUEUCD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 557.16, ALogP 7.6, HBA 7, HBD 2, PSA 85.37, QED 0.24
Compound (SMILES): Cn1c(CCc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21
InChIKey: FFVZTRXLNYRGPL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 455.52, ALogP 3.37, HBA 5, HBD 3, PSA 125.3, QED 0.28
Compound (SMILES): CN(c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)n2C)S(=O)(=O)c1ccccc1
InChIKey: SYZUJYFPAVCVJF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.54, ALogP 3.27, HBA 5, HBD 2, PSA 105.07, QED 0.36
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3)ccc21
InChIKey: UVBJNAQZKAECRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 470.53, ALogP 3.59, HBA 6, HBD 4, PSA 137.33, QED 0.22
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)NCCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PDBKYPQULNSDDF-DMRKQDHBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of [3H]LVP binding to vasopressin receptor in medullary membranes of pig kidney.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 911.2, ALogP 2.56, HBA 11, HBD 8, PSA 252.94, QED 0.1
Compound (SMILES): COc1ccccc1NC(=O)OCCCN1CCCCC1
InChIKey: YMHMZGWZWUROPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 292.38, ALogP 3.12, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): CCn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: JJFACIIELWXJCG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.54, ALogP 3.73, HBA 5, HBD 3, PSA 113.86, QED 0.3
Compound (SMILES): Oc1ccc(C2=C(c3ccccc3)c3ccc(O)cc3C2)cc1
InChIKey: MJQZCFXKRKGVJK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 300.36, ALogP 4.61, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): O[C@H]1c2ccc(F)cc2C[C@H]1N1CCC(c2cccc3c2OCCO3)CC1
InChIKey: OYAFLVNFRTYRSK-CTNGQTDRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 369.44, ALogP 3.43, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CCc1sc(CCc2cc(N3CCOCC3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: VQCZRRYZXFJVQA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 558.15, ALogP 6.25, HBA 8, HBD 2, PSA 88.61, QED 0.3
Compound (SMILES): CCc1sc(CCc2cc(OC(C)C)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: ZCYLFOCGPIYOHZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.12, ALogP 7.2, HBA 7, HBD 2, PSA 85.37, QED 0.27
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2oc(C)nc12
InChIKey: LCCPOUOUVCYKFC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 426.48, ALogP 4.19, HBA 8, HBD 1, PSA 109.51, QED 0.41
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(O)n2C
InChIKey: UYWCGRLVLYRPMH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 455.53, ALogP 3.72, HBA 9, HBD 2, PSA 121.53, QED 0.36
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)cc12
InChIKey: SPZKICCPHDFFGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.49, ALogP 5.17, HBA 3, HBD 0, PSA 16.88, QED 0.57
Compound (SMILES): CS(=O)(=O)n1c(-c2ccc(OCCCN3CCCCC3)cc2)cc2ccccc21
InChIKey: VFWZPAGPEKHOAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.56, ALogP 4.37, HBA 5, HBD 0, PSA 51.54, QED 0.54
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: DRLYXDZRLDZVIS-WJYIYHQASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of [3H]LVP binding to vasopressin receptor in medullary membranes of pig kidney.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1079.36
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1)Cc1csc(N)n1
InChIKey: RTFZIRGGIOYLOO-XNAGGRMISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 6.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 727.03, ALogP 5, HBA 9, HBD 4, PSA 161.98, QED 0.16
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCN1CCCCC1
InChIKey: ZNKRXWOIWMDTAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 282.77, ALogP 3.37, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21
InChIKey: XFBPQAYYLYHDNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.51, ALogP 3.2, HBA 6, HBD 4, PSA 137.33, QED 0.24
Compound (SMILES): CCCCCCOc1cc(CCc2nc(C)c(CC)s2)nc(NCc2cc(Cl)cc(NC(=O)OC(C)C)c2)c1
InChIKey: KFEBXGXDHOMHPW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 573.2, ALogP 8.38, HBA 7, HBD 2, PSA 85.37, QED 0.18
Compound (SMILES): COc1ccccc1NC(=O)CCCN1CCCCC1
InChIKey: WVERTYDSWXYCLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 2.9, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1
InChIKey: WVFNUBOYTMPGLS-CJLVFECKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 487.6, ALogP 5.3, HBA 6, HBD 1, PSA 101.07, QED 0.32
Compound (SMILES): CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CCOc1ccc(Cc2ccccc2)cc1)N[C@H](C)C(=O)O
InChIKey: FHXAOXRZWHPONL-LEOXJPRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 by MCA peptide assay
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 482.58, ALogP 1.72, HBA 6, HBD 4, PSA 120, QED 0.38
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4cccnc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: KQDPGRRHEMHNLH-FQFADXALSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 926.16, ALogP 5.53, HBA 14, HBD 3, PSA 209.35, QED 0.15
Compound (SMILES): S=C(NCc1cccc(Cl)c1)N1CCC(c2c[nH]cn2)CC1
InChIKey: COIXEJNPGZRILZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 334.88, ALogP 3.32, HBA 2, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): Clc1ccc2c(c1)CN(c1ccncc1)CC2
InChIKey: VODOOGRZQMTBMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 244.72, ALogP 3.3, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CC(C)CC(C)C1
InChIKey: UQNSMXLBEKDRQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 355.87, ALogP 3.46, HBA 5, HBD 2, PSA 76.82, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(CS(=O)(=O)O)cc2)NC(C)=O)cc1
InChIKey: TYWSBJBADCSYNG-VXKWHMMOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 549.6, ALogP 0.8, HBA 7, HBD 5, PSA 188.2, QED 0.21
Compound (SMILES): CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: UJCFZUSDDLBZTG-LNQJTCQQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.73, ALogP 3.91, HBA 7, HBD 4, PSA 120.36, QED 0.31
Compound (SMILES): Cn1c(COc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21
InChIKey: MADWRTMMMLKAEZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 457.49, ALogP 3.17, HBA 6, HBD 3, PSA 134.53, QED 0.27
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCCC(C)C1
InChIKey: HMZDNLFBCGEMCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 341.84, ALogP 3.21, HBA 5, HBD 2, PSA 76.82, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(CS(=O)(=O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: AVEOXENHJNURES-CONSDPRKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 675.76, ALogP 3.17, HBA 7, HBD 5, PSA 188.2, QED 0.11
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(C(O)C(=O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: CWBRCJICBAXKBD-BVKSZRQYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 655.7, ALogP 2.9, HBA 7, HBD 6, PSA 191.36, QED 0.11
Compound (SMILES): c1ccn2nc(-c3ccc(OCCCN4CCCCC4)cc3)cc2c1
InChIKey: KCNYNEUCOAMVDX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.45, ALogP 4.26, HBA 4, HBD 0, PSA 29.77, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)c1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O
InChIKey: AYVOHKUVBAZLSK-ACJLOTCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 389.52, ALogP 2.88, HBA 5, HBD 5, PSA 104.45, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NC(CC1CCCCC1)[C@H](O)CNC[C@@H](O)C(CC1CCCCC1)NC(=O)OC(C)(C)C
InChIKey: GFTWFKGCSFRFOV-CVQXOBEKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 555.8, ALogP 5.03, HBA 7, HBD 5, PSA 129.15, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: DINVEKSKHNZYSJ-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 611.74, ALogP 4.37, HBA 7, HBD 5, PSA 129.15, QED 0.13
Compound (SMILES): CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: SSBSSFRLIFONBL-GWMMUDDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 557.73, ALogP 3.91, HBA 7, HBD 4, PSA 120.36, QED 0.31
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCCN4CCCCC4)cc3)cc2c1
InChIKey: CJJQNFCZLGSSMK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 334.46, ALogP 5.09, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccccc1
InChIKey: YJVFSITVRZYTHO-DQRAZIAOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity in MCF-7-2a cells as concentration required to reduce estradiol effect by 50%
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 300.4, ALogP 5.76, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-OCEACIFDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)CCCN1CCCCC1
InChIKey: IAIDRCCEGXKSMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.84, ALogP 3.14, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): Nc1ccccc1NC(=O)OCCN1CCCCC1
InChIKey: RJHKCUBJAACDMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.34, ALogP 2.3, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3cccc4cnccc34)ccc21
InChIKey: OFHIODUZWKEJMN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 470.56, ALogP 3.8, HBA 6, HBD 3, PSA 126.75, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)OCCN2CCCCC2)cc1
InChIKey: VIFPNSMZFONYQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 278.35, ALogP 2.73, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21
InChIKey: YUVVFFWEIJRBBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.57, ALogP 4.4, HBA 5, HBD 3, PSA 113.86, QED 0.25
Compound (SMILES): CCCCCC1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1
InChIKey: GJHMKSCEQXDVEW-HAVVHWLPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.63, ALogP 5.69, HBA 6, HBD 1, PSA 101.07, QED 0.22
Compound (SMILES): CCCOc1cc(CCc2nc(C)c(CC)s2)nc(NCc2cc(Cl)cc(NC(=O)OC(C)C)c2)c1
InChIKey: ZUIIAGITXMYQNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.12, ALogP 7.21, HBA 7, HBD 2, PSA 85.37, QED 0.26
Compound (SMILES): CC(C#CCN1CCCC1)N1CCCC1=O
InChIKey: LVKGEHAPRFNGNI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 220.32, ALogP 1.1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): S=C(NCc1ccc(I)cc1)N1CCC(c2c[nH]cn2)CC1
InChIKey: DZBSGIZPIZEWAW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 426.33, ALogP 3.27, HBA 2, HBD 2, PSA 43.95, QED 0.58
Compound (SMILES): Clc1cccc2c1CCN(c1ccncc1)C2
InChIKey: MSAAQJGBKBAPHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 244.72, ALogP 3.3, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(C(=O)C(=O)O)cc2)NC(C)=O)cc1
InChIKey: FMLJYITVLHWLGD-SFTDATJTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 527.53, ALogP 0.68, HBA 7, HBD 5, PSA 188.2, QED 0.17
Compound (SMILES): CCc1sc(CCc2cc(OCCCc3cccnc3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: KTOVLQSGAUAGBK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 608.21, ALogP 7.82, HBA 8, HBD 2, PSA 98.26, QED 0.14
Compound (SMILES): CCc1sc(CCc2cc(OCCCc3ccccc3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: OUNBFWKPOLGSDQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.22, ALogP 8.43, HBA 7, HBD 2, PSA 85.37, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1c2ccccc2nc2ccccc12
InChIKey: QEPQNYIXWTVWDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCc4ccccc4)nc3n2)CC1
InChIKey: XARWOHKDCBRPBQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 579.54, ALogP 5.37, HBA 7, HBD 3, PSA 98.31, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1
InChIKey: HPKLBVVRBBCHTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for binding affinity on [3H]8-OH-DPAT as specific ligand on 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 447.54, ALogP 2.53, HBA 8, HBD 1, PSA 93.69, QED 0.56
Compound (SMILES): Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5Cl)CC4)ccc3c2c1=O
InChIKey: RORFUFVFDXKMOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for binding affinity on [3H]8-OH-DPAT as specific ligand on 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 472.38, ALogP 3.12, HBA 8, HBD 1, PSA 70.7, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccn1
InChIKey: HPPALXQYJSSLAW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 569.68, ALogP 8.42, HBA 4, HBD 2, PSA 73.91, QED 0.12
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: HRFWEUADKZZMBI-YHYOEJKBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of human kidney
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 954.23, ALogP 1.41, HBA 12, HBD 9, PSA 296.03, QED 0.09
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: SDFJYGJKEXYVCG-JEYKLBOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of [3H]LVP binding to vasopressin receptor in medullary membranes of pig kidney.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1136.41
Compound (SMILES): Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21
InChIKey: SGSLVQYAGBCGFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 469.57, ALogP 4.4, HBA 5, HBD 3, PSA 113.86, QED 0.25
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC3(CC2)OCCO3)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PWYQZXIMGCRVMM-LSLXJTAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 584.6, ALogP 6.62, HBA 4, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1
InChIKey: GENLRMUFBFSRLA-OZIXAUCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 606.63, ALogP 8.24, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC4CCCCC4)nc3n2)CC1
InChIKey: CLVSAAPONJRSGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 571.56, ALogP 5.5, HBA 7, HBD 3, PSA 98.31, QED 0.31
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC(C)(C)C)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: DXIOGBZFNYYYCJ-SIZUISDESA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 502.59, ALogP 5.84, HBA 7, HBD 1, PSA 98.61, QED 0.24
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccccc1
InChIKey: DYEFUKCXAQOFHX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 274.18
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cccc2cc(NC[C@@H](N)CS)ccc12
InChIKey: PXCDDWIKPOASGU-KDOFPFPSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.59, ALogP 2.53, HBA 7, HBD 4, PSA 93.45, QED 0.35
Compound (SMILES): c1cncc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: JLRSDWPIUIYLKY-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  12770 nM (pChEMBL 4.894000053405762)
Descriptors: MW 271.32, ALogP 4.53, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1
InChIKey: LVEXBQONPVYXPA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): COc1ccc(O[C@@H]2C(CNC(=O)OCc3ccccc3)O[C@@H](OC)[C@H](O)C2OCc2ccccc2)cc1
InChIKey: SEZKFRGJTUMBFE-DUYICPQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against HIV-1 protease
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 523.58, ALogP 3.69, HBA 8, HBD 2, PSA 104.71, QED 0.39
Compound (SMILES): CCc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIKey: YXOFHDKVTPPXQP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 407.48, ALogP 4.65, HBA 6, HBD 2, PSA 92.27, QED 0.43
Compound (SMILES): c1ccc(-c2nc(SCCCCCSCc3ccccn3)[nH]c2-c2ccccc2)cc1
InChIKey: VGGLWMSDWAEWJK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.66, ALogP 7.33, HBA 4, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1
InChIKey: DVRCLFWPZOCFLG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 829.2, ALogP 11.58, HBA 7, HBD 3, PSA 96.18, QED 0.05
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCc3nnn[nH]3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: XUUTYZYXTFWOAX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 578.74, ALogP 5.2, HBA 8, HBD 3, PSA 133.94, QED 0.13
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@@H]3C(=O)NCCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: BCCJSYKFXXWBSR-TVMZQVGDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of [3H]LVP binding to vasopressin receptor in medullary membranes of pig kidney.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1008.32
Compound (SMILES): Nc1ccc(NC(=O)OCCN2CCCCC2)cc1
InChIKey: UMPXPPUHPANMJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.34, ALogP 2.3, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): Nc1cccc(NC(=O)OCCN2CCCCC2)c1
InChIKey: ZXMSWCYCUOQQJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.34, ALogP 2.3, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): CC(=N)Nc1ccccc1CC(N)C(=O)O
InChIKey: BITPNFOYLVZGLL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory constant for the inhibition of human Inducible nitric oxide synthase
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 221.26, ALogP 1.05, HBA 3, HBD 4, PSA 99.2, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKRYDPVDJYCEER-CQJMVLFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 3.57, HBA 7, HBD 5, PSA 129.15, QED 0.28