lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2c(Br)cccc2Br)cc1OC1CCCC1
InChIKey: VZYABBHIBNJMSZ-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.17, ALogP 5.79, HBA 3, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc(-c4ccccc4)cn3)cc12
InChIKey: BKEIFYFYOIQSIO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Compound was tested for its binding activity towards 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 539.08, ALogP 7.95, HBA 4, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NC2CCCCC2)cc1
InChIKey: OJNILJCGKCPLOC-QZTJIDSGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 370.5, ALogP 2.45, HBA 3, HBD 4, PSA 108.07, QED 0.46
Compound (SMILES): Cn1cc(CCN)c2cc(C(C)(C)C)ccc21
InChIKey: QIGRWVXSYFLWOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 230.35, ALogP 2.98, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C(C)(C)C)cc12
InChIKey: PWWNBIOVLXARNT-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 270.42, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: DLVUMTZHLNUJRV-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 228.34, ALogP 3.11, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCCC1
InChIKey: KXUOLBNFVWOTRY-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.29, ALogP 5.36, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(-c2nccs2)cc1)CC(Cc1ccc(-c2nccs2)cc1)C(=O)O
InChIKey: IWPUQZBZQQVKRL-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 549.67, ALogP 5.02, HBA 7, HBD 3, PSA 129.48, QED 0.21
Compound (SMILES): O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-SSDOTTSWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2Cl)cc1OC1CCCC1
InChIKey: VYBRGTIPSBPGKI-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.83, ALogP 4.92, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1OC1CCCC1
InChIKey: KFVBWKXHHCTERA-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.41, ALogP 4.58, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCN(C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1
InChIKey: YRJMUZAIYBBBNX-WOJBJXKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 398.55, ALogP 3.18, HBA 3, HBD 3, PSA 99.28, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC=C2C(=O)N2CCCCC2)cc1
InChIKey: RZIPCVBTKMXUKV-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.45, ALogP 1.94, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: PIMBMKVCNRFHIK-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 256.39, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): c1ccc([C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: NATLAODAVOGBDD-KGLIPLIRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 244.34, ALogP 2.69, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): CC1Cc2c(OCc3ccc4ccccc4n3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: BPNVEWHXKSVOQN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Compound was tested for its binding activity towards 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 571.14, ALogP 8.16, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)OC2=O)cc1
InChIKey: WCDUODNINIBKMY-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor of guinea pig brain by using [3H]SKF-10047 radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.9, ALogP 3.66, HBA 5, HBD 1, PSA 62.24, QED 0.81
Compound (SMILES): CC(C)c1ccc(CC(CC(Cc2ccc(C(C)C)cc2)C(=O)NCCC(=O)O)C(=O)O)cc1
InChIKey: ZEQQXVQIWDVZTH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 467.61, ALogP 5.02, HBA 3, HBD 3, PSA 103.7, QED 0.38
Compound (SMILES): Nc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: HJSYSUWMWUUCEF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 4.44, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): c1ccc(C[C@H]2C3CCC(C3)[C@H]2NC2=NCCO2)cc1
InChIKey: NUMRIDYCRYHYHT-SSHXOBKSSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 270.38, ALogP 2.62, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): C(=C/c1ccccc1)\C[C@H]1C2CCC(C2)[C@H]1NC1=NCCO1
InChIKey: RCLSMBSYDRCUSB-CEBMEMTBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.41, ALogP 3.48, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: QYXDETPXAOOVCQ-DHSLYTQISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.73, ALogP 6.55, HBA 3, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CCC/C=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N1CCCC1
InChIKey: OCAVGNIQTLKFDQ-OPYUBCESSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 304.43, ALogP 2.9, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: SWLUFMTUHVXVFW-BGERDNNASA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.58, ALogP -0.01, HBA 10, HBD 3, PSA 151.61, QED 0.35
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4cccs4)CC3)OC2=O)cc1
InChIKey: PDLWLQQWRZLWIZ-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor of guinea pig brain by using [3H]SKF-10047 radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 388.49, ALogP 3.07, HBA 6, HBD 1, PSA 62.24, QED 0.85
Compound (SMILES): COc1ccc2c(c1)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)[C@@H](c1ccc(O)cc1)CC2
InChIKey: OQDYPMRNDVFMOP-POURPWNDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.58, ALogP 6.12, HBA 3, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZABTBOHOLXDC-WIZSLEGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 700.92, ALogP 5.26, HBA 6, HBD 5, PSA 159.85, QED 0.11
Compound (SMILES): COCCN(CCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1)CCOC
InChIKey: CFVRXJPMTXGEQM-DEPSEAIFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 717.95, ALogP 5.03, HBA 8, HBD 4, PSA 129.59, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: GTKXWDRHECRXIZ-VCPMIQRASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 671.88, ALogP 4.77, HBA 7, HBD 4, PSA 120.36, QED 0.2
Compound (SMILES): O=C1CC(c2nnn[nH]2)Oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc21
InChIKey: IAGCJPRHIHQXHK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 479.5, ALogP 4.61, HBA 8, HBD 1, PSA 112.11, QED 0.36
Compound (SMILES): c1ccc(C[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: YEPGXJIOCYXZAI-CABCVRRESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 258.36, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): c1ccc(CCC[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: UDQDKOIZHDPWGR-SJORKVTESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.42, ALogP 3.54, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): Cc1ccc([C@H](C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)O)C(=O)O)cc1
InChIKey: ANAUDJHBMPCLLI-RPBOFIJWSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 459.54, ALogP 4.67, HBA 3, HBD 3, PSA 103.7, QED 0.39
Compound (SMILES): COCC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O
InChIKey: SVOCYLFAFQGFHR-NHCUHLMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.5, ALogP 3.23, HBA 4, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): O=C1CC(C(=O)O)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21
InChIKey: DQRDRFUEDPODHS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.47, ALogP 4.81, HBA 6, HBD 1, PSA 94.95, QED 0.43
Compound (SMILES): O=C1CC(C(=O)O)Oc2cc(COc3ccc(OCc4ccc5ccccc5n4)cc3)ccc21
InChIKey: YWTNIQNUSJCILL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 455.47, ALogP 4.81, HBA 6, HBD 1, PSA 94.95, QED 0.43
Compound (SMILES): CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: VYLJAGRINUHTSF-KTOZFIMGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type)
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 452.55, ALogP 2.68, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): COC(=O)[C@@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: JUVGFTIWKHIIEO-WTQRLHSKSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.62, ALogP 1.07, HBA 11, HBD 2, PSA 134.82, QED 0.3
Compound (SMILES): O=CNCc1ccccc1
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 135.17, ALogP 0.93, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3c(cc2OC)CN(C(=O)C(N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
InChIKey: OJPCPUPFXXXFDC-AMVUTOCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 504.58, ALogP 3.6, HBA 6, HBD 3, PSA 122.32, QED 0.45
Compound (SMILES): COc1ccc(-c2cncn2-c2cc(OC)c(OC)c(OC)c2)cc1N
InChIKey: FUKUBTZESIVINN-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 355.39, ALogP 3.16, HBA 7, HBD 1, PSA 80.76, QED 0.68
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-UHFFFAOYSA-N
Target: Type IV secretion-like conjugative transfer relaxase protein TraI (SINGLE PROTEIN), Escherichia coli (strain SMS-3-5 / SECEC)
UniProt: B1LRJ1
Assay: Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by competitive inhibition assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: HERXWAGCWWUDMS-HMTLIYDFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 560.61, ALogP 0.38, HBA 10, HBD 3, PSA 151.61, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NC2(C)C=C(C)ON2)cc1OC1CCCC1
InChIKey: YJCFBSWULYBNSQ-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.4, ALogP 2.9, HBA 5, HBD 2, PSA 68.82, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NN2C(Cl)=NC=CC2Cl)cc1OC1CCCC1
InChIKey: PQEVVJXKWXJDMM-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.26, ALogP 3.65, HBA 5, HBD 1, PSA 63.16, QED 0.62
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(-c3ccsc3)ccc2C[C@H]1C(=O)O
InChIKey: XJUFWAWETNPMLY-WCSIJFPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 450.56, ALogP 3.65, HBA 5, HBD 3, PSA 103.86, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-SXOMAYOGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): COc1c(C)c(P(=O)(O)O)c(OC)c2ccccc12
InChIKey: FVZGFWRFTWPPFR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Binding affinity towards Lactobacillus casei thymidylate synthase was determined
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 282.23, ALogP 1.97, HBA 3, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): O=C1CC(c2nnn[nH]2)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21
InChIKey: VYUVQHQQLJVMFW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.5, ALogP 4.61, HBA 8, HBD 1, PSA 112.11, QED 0.36
Compound (SMILES): CC1(CCC(=O)O)CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1
InChIKey: GTACCOSBAZIBSI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 497.55, ALogP 5.98, HBA 6, HBD 1, PSA 94.95, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccc(CCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JRADSVKTKARKBE-PLZZJPMFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 683.89, ALogP 5.24, HBA 7, HBD 4, PSA 120.36, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: CEJZVKZLVAQAHB-XGZUOCAGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 586.73, ALogP 5.07, HBA 6, HBD 5, PSA 128.12, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: MFSVHROQWVRSOF-DNEWMCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 570.73, ALogP 5.37, HBA 5, HBD 4, PSA 107.89, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZJBUCZFZQXPYFC-JOFXVPDFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 544.69, ALogP 4.51, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)cnc(F)c2F)cc1OC1CCCC1
InChIKey: LJNCJQDRDFAKJB-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 366.34, ALogP 4.08, HBA 4, HBD 1, PSA 60.45, QED 0.81
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): O=CN(C1CCC1)C1CCC1
InChIKey: IPYMWTCHJSYZFM-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 153.22, ALogP 1.55, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): COc1ccc(-c2cncn2-c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: DJFPFYVLJXYUSM-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.38, ALogP 3.28, HBA 7, HBD 1, PSA 74.97, QED 0.73
Compound (SMILES): O=C1OCC(c2ccccc2)=C1O
InChIKey: XNJYMUJVHSHURL-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibition against of 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) from pig liver by the enol borate method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 176.17, ALogP 1.51, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2c(C)nsc2Br)cc1OC1CCCC1
InChIKey: RUAGLDKHQIWMGZ-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.32, ALogP 4.8, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(-c3cc4ccccc4o3)ccc2C[C@H]1C(=O)O
InChIKey: HKVDELXIQDZGLV-BBMPLOMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.55, ALogP 4.33, HBA 5, HBD 3, PSA 117, QED 0.39
Compound (SMILES): O=CNC1CCCC1
InChIKey: WYLHQTSQMKMTGM-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 113.16, ALogP 0.67, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JMXUCPBUINCOSV-RTBURBONSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.44, ALogP 2.91, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIKey: VRSUMLWKSZXAQR-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 369.42, ALogP 3.11, HBA 3, HBD 3, PSA 103.7, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2c(Br)cncc2Br)cc1OC1CCCC1
InChIKey: JTUAQMRYAHBNPP-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.16, ALogP 5.19, HBA 4, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): CO[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)O)C(=O)O
InChIKey: UHZUQULBLCMLDS-WOJBJXKFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.47, ALogP 3.13, HBA 4, HBD 3, PSA 112.93, QED 0.49
Compound (SMILES): CCCCc1nc2ccc(C3(C(=O)N4CCCC4)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZQLSMMPHQPKDKB-SMQAERNASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 644.78, ALogP 5.25, HBA 9, HBD 1, PSA 122.13, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2ccncc2Cl)cc1OC1CCCC1
InChIKey: FYZBEANPACBLTJ-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.81, ALogP 4.32, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccccc3-c3ccccc3)c(OCc3ccccc3-c3ccccc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIKey: SJUBUBBJXPUWBT-SISPBFPDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 772.32, ALogP 12.86, HBA 6, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIKey: VAXKYVCRQYUXNF-SISPBFPDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 772.32, ALogP 12.86, HBA 6, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): COc1cc2c(cc1-c1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(N)Cc1c(C)cc(O)cc1C)C2
InChIKey: JQQJVDLTTALLLS-BBMPLOMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 474.56, ALogP 3.59, HBA 5, HBD 3, PSA 113.09, QED 0.5
Compound (SMILES): O=CNC1CCC1
InChIKey: MFXUSQSDQJBLBN-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 99.13, ALogP 0.28, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): O=C(O)CCCCCCCc1cccc2cncn12
InChIKey: OXXHNQLTJAVHCJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 260.34, ALogP 3.3, HBA 3, HBD 1, PSA 54.6, QED 0.74
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(=O)O)C(=O)O
InChIKey: XBSAFVSKJABWDV-KDOFPFPSSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 369.42, ALogP 2.97, HBA 3, HBD 3, PSA 103.7, QED 0.59
Compound (SMILES): COc1cc(-c2[nH]cnc2-c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: ZPUPIQYDFYKWFW-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.42, ALogP 3.84, HBA 5, HBD 1, PSA 59.61, QED 0.73
Compound (SMILES): COc1ccc(-c2[nH]cnc2-c2cc(OC)c(OC)c(OC)c2)cc1N
InChIKey: BXDOMEUYMUKTSS-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 355.39, ALogP 3.36, HBA 6, HBD 2, PSA 91.62, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CN1C2CCC1[C@@H](CN(CCS)CCNCCS)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: HZLFSOZSLFKJKA-YZDRJCRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity to Dopamine transporter in rat striatal homogenates using [125I]IPT20 as the ligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.11, ALogP 3.66, HBA 5, HBD 3, PSA 18.51, QED 0.39
Compound (SMILES): Clc1cccc(N2CCNCC2)n1
InChIKey: KQFRTJUIRPBBAB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): O=C(CCCCCc1cccc2cncn12)NO
InChIKey: IFSMZEFGMNIUMC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 247.3, ALogP 1.94, HBA 4, HBD 2, PSA 66.63, QED 0.47
Compound (SMILES): O=C(O)CCCCCCc1cccc2cncn12
InChIKey: BFEMYUYLRMDTQI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 246.31, ALogP 2.91, HBA 3, HBD 1, PSA 54.6, QED 0.76
Compound (SMILES): CCOC(=O)CCCCCc1cccc2cncn12
InChIKey: QKORHPPZKPFFII-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 260.34, ALogP 3, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): O=C1CC(C(=O)O)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21
InChIKey: LPZJRXGKARUVCP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 455.47, ALogP 4.81, HBA 6, HBD 1, PSA 94.95, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1OC1CC2CCC1C2
InChIKey: JITWRUMFYWXWGT-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.31, ALogP 5.82, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(Cc4ccccc4)cc3)c(OCc3ccc(Cc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIKey: PDXYWGLLNOZZGN-BJSJXSMNSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 800.38, ALogP 12.71, HBA 6, HBD 1, PSA 77.88, QED 0.1
Compound (SMILES): COC(CCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1)OC
InChIKey: MGHDILCKBXOROX-DMTSBHICSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 646.83, ALogP 5.06, HBA 7, HBD 4, PSA 126.35, QED 0.17
Compound (SMILES): COCCOCOCCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: AROGOLUHMWJZII-VCPMIQRASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 690.88, ALogP 5.08, HBA 8, HBD 4, PSA 135.58, QED 0.1
Compound (SMILES): COCCOCOCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: XSAZXCCZKMWBKB-JSLQOGGJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 676.85, ALogP 4.69, HBA 8, HBD 4, PSA 135.58, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LGYBUYUKEZVHLQ-SWMBRKMBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 588.75, ALogP 4.04, HBA 6, HBD 5, PSA 128.12, QED 0.22
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC[C@@H]1c1ccccc1O)C(c1ccccc1)c1ccccc1
InChIKey: UNDZFRDGNNEQDT-GGXMVOPNSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): COc1ccc(-c2[nH]cnc2-c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: UOKRDWRYEAWVIV-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.38, ALogP 3.48, HBA 6, HBD 2, PSA 85.83, QED 0.7
Compound (SMILES): CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C
InChIKey: HOVVTKGSYSJEIG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.47, ALogP 3.73, HBA 4, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1
InChIKey: USBKPWRTJAXTBS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.13, ALogP 2.68, HBA 4, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): CCCCc1nc2ccc(C3(C(=O)N4CCCCC4)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TUNPEYHPFDHVPJ-FXBXRDAASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 658.81, ALogP 5.64, HBA 9, HBD 1, PSA 122.13, QED 0.22
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: PKQJCYXKRNGUKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(Br)cc(O)c23)n1
InChIKey: PYQFQGXOARMGAQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.13, ALogP 2.68, HBA 4, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCNCC1
InChIKey: HSAKGWZDXDRYTB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 208.22, ALogP 0.4, HBA 5, HBD 1, PSA 71.3, QED 0.56
Compound (SMILES): NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: WLNPFFJULRQOST-JZHWRPJLSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Dissociation constant of compound was measured in IP3-binding domain(IBD) of human Inositol 1,4,5-trisphosphate receptor at pH 7.4
Measurement: Kd = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 477.19, ALogP -3.11, HBA 11, HBD 9, PSA 275.99, QED 0.11
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1OC1CCCC1
InChIKey: BONNQQPWAYIUCH-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.38, ALogP 5.29, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)cccc2F)cc1OC1CCCCC1
InChIKey: HYFCFVOGFZPFSU-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.39, ALogP 4.94, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCCCOc1cc(C(=O)Nc2c(F)cccc2F)ccc1OC
InChIKey: NWOCLFCVJFXTGO-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.35, ALogP 4.4, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCCCNC=O
InChIKey: QQGNLKJAIVSNCO-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 101.15, ALogP 0.53, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): N[C@H]1CCc2ccccc2[C@@H]1O
InChIKey: IIMSEFZOOYSTDO-UWVGGRQHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro binding affinity of compound towards bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 163.22, ALogP 0.99, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): Nc1ccc([C@H]2CCc3ccccc3[C@H]2NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: ABDJBFOEUZBRLK-XRKRLSELSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.57, ALogP 5.99, HBA 2, HBD 2, PSA 55.12, QED 0.38
Compound (SMILES): CN(C)CCc1ccccc1
InChIKey: TXOFSCODFRHERQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-HT 1A receptor by measuring ability to displace [3H]OH-DPAT from 5-hydroxytryptamine 1A receptor in rat striatal membranes
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 149.24, ALogP 1.79, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CNCCCCc1ccccc1
InChIKey: TXYKOQZEJZWJEN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.26, ALogP 2.23, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): O=C1CC(C(=O)O)Oc2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc21
InChIKey: VOWXZARNNYCPIL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 455.47, ALogP 4.81, HBA 6, HBD 1, PSA 94.95, QED 0.43
Compound (SMILES): COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1
InChIKey: QMUALMJMQXNBIA-LSQIQBGYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 320.35, ALogP 0.73, HBA 3, HBD 2, PSA 74.95, QED 0.75
Compound (SMILES): Cc1ccnc(N2CCNCC2)c1Cl
InChIKey: GYLDNNSIAUVXSR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 211.7, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cnc(N2CCNCC2)c(Cl)c1
InChIKey: BOJIHPXIMSXHDU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 232.11, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): CN1CCN(c2ncccc2Br)CC1
InChIKey: UQIOJCBARSSJKK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 256.15, ALogP 1.6, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc2ncccc2c1)c1ccncc1
InChIKey: XKRJBPIODAFNEX-BJSJXSMNSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 788.93, ALogP 12.75, HBA 7, HBD 1, PSA 90.77, QED 0.12
Compound (SMILES): CCCCc1nc2ccc(C(C)(O)C[C@H]3CCCN3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VQPDDMBHASYCNG-NHYGQJMQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Compound was tested for in vitro for AII receptor antagonistic activity in bovine adrenal cortex.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 563.71, ALogP 4.98, HBA 8, HBD 3, PSA 121.61, QED 0.22
Compound (SMILES): O=CNC1CC1
InChIKey: AWQVKAURKXXOCG-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 85.11, ALogP -0.11, HBA 1, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): CCOC(=O)C1CC(=O)c2ccc(COc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1
InChIKey: MFXCNEFCXXCREG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.52, ALogP 5.29, HBA 7, HBD 0, PSA 83.95, QED 0.31
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: VBPYLWZBNRFLEM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CF)cc1
InChIKey: WYNSCFORRAXQPA-IAXKEJLGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 369.44, ALogP 3.03, HBA 4, HBD 1, PSA 49.77, QED 0.82