lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: PNBYGRIYUJBWBP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 292.38, ALogP 3.07, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): O=C(CNC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N1CCCCC1
InChIKey: WAUJUQUOYDMADX-MSNLLQCJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 276.42, ALogP 2.56, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(CNC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N1CCC1
InChIKey: CWBBLEZAPBNHFR-DYSWCLOXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 248.37, ALogP 1.78, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: VVUQNTKYPPFMID-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.38, ALogP 2.98, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccc1)c1ccc(O)cc1
InChIKey: WXSPNBONESSMPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.35, ALogP 2.38, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C)s1
InChIKey: JTHGVCMMUBHZQV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.46, ALogP 3.64, HBA 7, HBD 2, PSA 93.21, QED 0.82
Compound (SMILES): CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
InChIKey: DGMKFQYCZXERLX-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 334.42, ALogP 2.3, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc(Cl)cc3)cc(F)cc21
InChIKey: PBENURCHEWSCJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 391.87, ALogP 4.44, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): CSc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: CTWLOCUPOIZLHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 403.52, ALogP 4.5, HBA 5, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): COc1ccccc1CCCCNCCOc1cc(F)cc2c1OCCC2=O
InChIKey: KOWYTVKGFBQCPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.45, ALogP 3.79, HBA 5, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-QMHKHESXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards Alpha1A human adrenergic receptors, using [125I]-HEAT as radioligand.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: NGYNURMBAPAHLC-AHKZPQOWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 541.65, ALogP 3.59, HBA 5, HBD 3, PSA 116.42, QED 0.4
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2c(F)cc(F)cc32)cc1OC
InChIKey: HGPUOFMXABMTJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]-ketanserin from rat 5-HT2B expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 358.39, ALogP 3.89, HBA 3, HBD 2, PSA 46.28, QED 0.74
Compound (SMILES): Cn1cncc1C#CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: APVUWJKYMAYUNC-YADHBBJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.58, ALogP 2.01, HBA 6, HBD 2, PSA 105.56, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: QFYFCIBCLVNGDV-ZEWNOJEFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 620.73, ALogP 0.79, HBA 8, HBD 7, PSA 221.81, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: ATSCMFOPMJPIJV-HJOGWXRNSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 565.63, ALogP 1.98, HBA 6, HBD 6, PSA 192.71, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: KCZPYRUXPDHPJX-FHWLQOOXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 515.57, ALogP 1.04, HBA 6, HBD 5, PSA 183.92, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)CCCC1CCCCC1
InChIKey: LGDKWZSYSXNQLM-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 283.41, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)CCCc1ccccc1
InChIKey: NGWIVNKUBWHFNP-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 277.36, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): COc1ccccc1C1CN2CCCC2c2ccccc21
InChIKey: WVYZLMJSNLVPPG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCN(C)CC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: OVJLBHULUOXYFR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.48, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CCN(CC)CC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: XBYIRYDJOVXGAL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 794328.2 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 355.48, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CN(C)c1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: NCMSNHOGNPLCRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.49, ALogP 3.85, HBA 5, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(N)(=O)=O)cc2)cn1
InChIKey: VNGQNGVIRPWFOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.84, ALogP 3.42, HBA 4, HBD 1, PSA 85.94, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)CSCc1ccccc1
InChIKey: BVWMROSCGYTJLB-CYBMUJFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.4, ALogP 3.01, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)COCc1ccccc1
InChIKey: SYUMPFHICOKGEB-CYBMUJFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 279.34, ALogP 2.3, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: WRIKHSUROHUSSR-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.54, ALogP 2.03, HBA 4, HBD 3, PSA 104.11, QED 0.51
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCOc2ccc(Cl)cc2CN1
InChIKey: UNYWSFMNRIYRDN-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 530.46, ALogP 3.65, HBA 7, HBD 3, PSA 97.28, QED 0.47
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCc3ccccc3)c3ccccc32)n1
InChIKey: JQAHCXASBUTBKC-MVSFAKPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 522.61, ALogP 4.05, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)c1cc(C(C)(C)C)ccc1CCC(O)Cc1ccc(C(C)(C)C)cc1C(=O)NC(C)(C)C
InChIKey: WXARQAZSUBBQIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 536.8, ALogP 6.87, HBA 3, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)c1
InChIKey: TVZNWRRDEJEANN-RSXGOPAZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.5, ALogP 3.05, HBA 6, HBD 2, PSA 97.33, QED 0.56
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccccc2CN1
InChIKey: QZIXPYQULZYTPK-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 510.04, ALogP 3.39, HBA 7, HBD 3, PSA 97.28, QED 0.49
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(C1CCCCC1)C1CCCCC1
InChIKey: SYXBUCYXNVZMHI-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.67, ALogP 3.37, HBA 5, HBD 3, PSA 116.42, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccnc2-c2ccccc2)cc1
InChIKey: VDLKSALFSXAOKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 309.39, ALogP 3.82, HBA 3, HBD 0, PSA 47.03, QED 0.74
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1
InChIKey: SMCXBKOIWAKVBJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.87, ALogP 5.13, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccncc1
InChIKey: UMJYKEWBYJOMFK-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.58, ALogP 2.68, HBA 5, HBD 2, PSA 100.63, QED 0.62
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCCc3ccccc3)c3ccccc32)n1
InChIKey: AXVBSGVXXMZTEC-PPTMTGTBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.63, ALogP 4.44, HBA 6, HBD 2, PSA 104.65, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CCC(O)CN1CCCCC1C(=O)NC(C)(C)C
InChIKey: NLIMJYNLARWQCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 431.62, ALogP 3.28, HBA 4, HBD 3, PSA 81.67, QED 0.62
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(OC)ccc32)c1
InChIKey: QTZAGXZFDQCJKV-VPUSJEBWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.53, ALogP 3.05, HBA 7, HBD 2, PSA 106.56, QED 0.49
Compound (SMILES): [N-]=[N+]=N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: OMNUIMNPAZIAAP-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity for Growth factor receptor bound protein 2 SH2 domain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 691.73, ALogP 3.67, HBA 6, HBD 6, PSA 236.68, QED 0.04
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: LUIFNGDVMPBRRM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.32, ALogP 5.78, HBA 4, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1cn[nH]c1
InChIKey: GGFHXICICWWOHI-RTWAWAEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 465.55, ALogP 2, HBA 5, HBD 3, PSA 116.42, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccc(N)nc1
InChIKey: RAUIDYACEHGEPP-YADHBBJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.59, ALogP 2.26, HBA 6, HBD 3, PSA 126.65, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: OKASJKIEFKPWRT-KPQYALRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 602.69, ALogP 1.23, HBA 7, HBD 7, PSA 221.81, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: WVECHEIYNZGMON-KPQYALRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 602.69, ALogP 1.08, HBA 7, HBD 7, PSA 221.81, QED 0.17
Compound (SMILES): COC(=O)NC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: GEXDBAZPJLTTIJ-ZETCQYMHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 246.26, ALogP 0.43, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: DMYOHQBLOZMDLP-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 367.49, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: JEBHALUTSSYFPM-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 381.4, ALogP 2.17, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)nc3cc(OC)c(OC)c(OC)c23)cc1OC
InChIKey: JZIONLLBKMAUIJ-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro for inhibition of [14C]taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 449.48, ALogP 5.75, HBA 6, HBD 0, PSA 59.04, QED 0.36
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(Cl)cc1-3
InChIKey: SSFWXDSRZJERKU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for half-maximal activation of human progesterone receptor expressed in CV-1 cells
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 436.38, ALogP 8.06, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: APXDSQONCWBBQU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 611.21, ALogP 9.06, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): COc1ccc(CCCCN(C)CCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: NNRNZFWOGRHYCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.48, ALogP 4.13, HBA 5, HBD 0, PSA 48, QED 0.56
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)c(C)c1C
InChIKey: HVETYNWTLWUHHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 415.51, ALogP 4.41, HBA 5, HBD 1, PSA 56.79, QED 0.58
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc4c(c3)OCCO4)cc(F)cc21
InChIKey: BOYAFRZUOYZYEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 415.46, ALogP 3.55, HBA 6, HBD 1, PSA 66.02, QED 0.63
Compound (SMILES): COc1ccccc1O[C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: UFFWCFPJRRIUKB-VEEOACQBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 577.46, ALogP 5.91, HBA 5, HBD 2, PSA 88.1, QED 0.27
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cc(F)cc(F)c3)c3ccccc32)n1
InChIKey: HZWIXRSMTHDZGL-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): CC(C)N(CC(O)COc1ccccc1C(=O)CCc1ccccc1)C(C)C
InChIKey: YHCMGBVTONMCJM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.53, ALogP 4.36, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)N1ONc2ccccc21
InChIKey: YVSHLJNQUPFXTP-GSBZAIBZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease was determined
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 689.8, ALogP 2.28, HBA 9, HBD 5, PSA 196.29, QED 0.12
Compound (SMILES): COc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1
InChIKey: DKKOAQAPFLBSMV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 474.6, ALogP 4.07, HBA 6, HBD 1, PSA 62.24, QED 0.42
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCN(c2nc3ccccc3s2)CC1
InChIKey: CVMZYXQZFWPTLV-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.49, ALogP 2.37, HBA 6, HBD 1, PSA 72.26, QED 0.9
Compound (SMILES): NS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: OVJSSMLSAPSWSP-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.62, ALogP 0.86, HBA 5, HBD 4, PSA 150.28, QED 0.33
Compound (SMILES): CCOC(=O)c1c(C(C)C)nc2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1
InChIKey: GZAZASNGTVBRJK-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro for inhibition of [14C]taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 469.53, ALogP 5.24, HBA 8, HBD 0, PSA 85.34, QED 0.39
Compound (SMILES): CC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1
InChIKey: YWHAMKAEPRQZQR-OAHLLOKOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.42, ALogP 2.53, HBA 5, HBD 2, PSA 109.77, QED 0.54
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3F)c3ccccc32)n1
InChIKey: LFVLYJPEMPWXGS-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 526.57, ALogP 4.14, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): N#Cc1ccc(NCCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: GOBBLEVRSLGSOV-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 312.38, ALogP 0.86, HBA 6, HBD 2, PSA 104.84, QED 0.72
Compound (SMILES): N#Cc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: MEFHMLXHQQALTE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 274.37, ALogP 3.84, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(F)cc1-3
InChIKey: NPDSJEIIHNPHHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for half-maximal activation of human progesterone receptor expressed in CV-1 cells
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.93, ALogP 7.54, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(Br)cc3)c3ccccc32)n1
InChIKey: BZSLFEJGVQKVKX-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 587.47, ALogP 4.77, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): C=C(C)C[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: RVOIREFTVREURB-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 213.28, ALogP 2.04, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COC(=O)NCCCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: VHZDUCFHFPRDFU-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 288.34, ALogP 1.6, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)c2ccccc12
InChIKey: ADQOQGKIFXKTKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.51, ALogP 4.94, HBA 5, HBD 1, PSA 56.79, QED 0.46
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: ZOXIJGNVMSVOEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory constant for human 5-hydroxytryptamine 2A receptor transfected in to CHO cells
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: VZPUTALYPJAOEI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.41, ALogP 3.93, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)C(C(=O)O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: CIGNAQIQIVNJSV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.35, ALogP 3.06, HBA 4, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(C(CCc3ccccc3)C(=O)O)c(O)c21
InChIKey: UZOBICOUXZOJEI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.42, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: MRVQZDYNHXWYFK-HNPDWQJRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 675.92, ALogP 4.14, HBA 9, HBD 4, PSA 118.03, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HVWSACNCBBMPIU-HNPDWQJRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 675.92, ALogP 4.14, HBA 9, HBD 4, PSA 118.03, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3sccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BKJDUSXQYYVNMA-NKBKYVEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 675.92, ALogP 4.14, HBA 9, HBD 4, PSA 118.03, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1
InChIKey: PJOARVZMKMVACL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.49, ALogP 3.65, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc(C)c1C
InChIKey: UFPLERWMTNOCHU-OAHLLOKOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 377.42, ALogP 2.33, HBA 5, HBD 2, PSA 109.77, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCc1ccccc1
InChIKey: LXYAXEZVPDDTIJ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 243.31, ALogP 1.29, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): C#Cc1ccc(S(=O)(=O)NC(=O)NCC(C)C)cc1
InChIKey: RJLOGIRVRZRGTI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 280.35, ALogP 1.31, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): [N-]=[N+]=Nc1ccc2oc(O)c(Cc3c(O)oc4ccc(N=[N+]=[N-])cc4c3=O)c(=O)c2c1
InChIKey: ZAVDTCPEZPZVBY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.33, ALogP 4.79, HBA 8, HBD 2, PSA 198.4, QED 0.27
Compound (SMILES): CC(C)NCC(=O)N1CCC[C@H]1C#N
InChIKey: CROUAYFWRANMBW-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 195.27, ALogP 0.5, HBA 3, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2N1CCCCC1
InChIKey: FFNXPZXUHIGEAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 281.4, ALogP 3.68, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2N1CCCC1
InChIKey: PTMJFOCKIQAKGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 267.38, ALogP 3.29, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2Nn1cccc1
InChIKey: DYECMSJUGDBIJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 278.36, ALogP 3.24, HBA 4, HBD 2, PSA 55.87, QED 0.76
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cn1
InChIKey: OBSSMRFDAAAZQM-XUZZJYLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.55, ALogP 2.43, HBA 5, HBD 3, PSA 114.34, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: MFHPUUTXUOUZBD-KPQYALRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 602.69, ALogP 1.08, HBA 7, HBD 7, PSA 221.81, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: YZELXFPHLHHZAZ-UFYCRDLUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 531.61, ALogP 1.58, HBA 6, HBD 6, PSA 192.71, QED 0.24
Compound (SMILES): CCCN(CCCCc1ccc2c(c1)OCO2)CCOc1cc(F)cc2c1OCCC2=O
InChIKey: SHAQMXHGPVFXFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.52, ALogP 4.63, HBA 6, HBD 0, PSA 57.23, QED 0.47
Compound (SMILES): CCCCCCNCC(=O)N1CCC[C@H]1C#N
InChIKey: DXFDHPCGVNPWDI-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 237.35, ALogP 1.67, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ncccc1C(F)(F)F
InChIKey: UKVJSTVBJROOEP-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 341.34, ALogP 1.62, HBA 5, HBD 2, PSA 81.05, QED 0.77
Compound (SMILES): CCN1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: JKZJVWFAURIWQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 532.87, ALogP 8.01, HBA 2, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CN1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: LILWDAALVDRYDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.85, ALogP 7.62, HBA 2, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(C4CC4)CC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: REHOHQGHQQNSLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 544.89, ALogP 8.16, HBA 2, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1(CO)CCCCC1
InChIKey: NKMVTORITBUQQH-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 265.36, ALogP 0.79, HBA 4, HBD 2, PSA 76.36, QED 0.79
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3ccccc3F)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: WCPSMXYWDQGMJD-MVSFAKPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 556.59, ALogP 4.15, HBA 7, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](C3CCCCC3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: PYYAHQASPOJSMT-MVSFAKPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 544.65, ALogP 4.55, HBA 7, HBD 2, PSA 113.88, QED 0.42
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCC1
InChIKey: QKSLTXRZWPFUBO-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 207.28, ALogP 0.64, HBA 3, HBD 1, PSA 56.13, QED 0.74
Compound (SMILES): COc1ccc(Cn2c(CC(C)(C)C(=O)O)c3c4c(c(OCc5ccc(-c6ccccc6)cn5)ccc42)CC(C)S3)cc1
InChIKey: UWQLMKJMIAIDFU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 592.76, ALogP 8.03, HBA 6, HBD 1, PSA 73.58, QED 0.18
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cc(F)c(F)c(F)c3)c3ccccc32)n1
InChIKey: JNUYVBGNCBJGHQ-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): [N-]=[N+]=Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: SIKBGJGGGFIHNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.37, ALogP 3.61, HBA 5, HBD 1, PSA 112.75, QED 0.43
Compound (SMILES): C#Cc1ccc2oc(O)c(C(C(C)=O)c3ccccc3)c(=O)c2c1
InChIKey: ANQUNFGHLMJAQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.33, ALogP 3.2, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C\COc2ccc(Cl)cc2CN1
InChIKey: DCUODGWOKBGFJV-NYPGBQQYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 572.45, ALogP 3.56, HBA 8, HBD 3, PSA 123.58, QED 0.4
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc(C(F)(F)F)cn1
InChIKey: BVNLLVGIMUHYEZ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 341.34, ALogP 1.62, HBA 5, HBD 2, PSA 81.05, QED 0.77
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)n1
InChIKey: NMXUCISAFBDZIZ-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 577.47, ALogP 5.31, HBA 6, HBD 2, PSA 104.65, QED 0.31
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)n1
InChIKey: OXPNVLRJIHCUBM-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 561.01, ALogP 4.8, HBA 6, HBD 2, PSA 104.65, QED 0.33
Compound (SMILES): CCCNC1CCCc2nc3ccccc3c(N)c21
InChIKey: QADCCLPFPKFNOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.36, ALogP 3.19, HBA 3, HBD 2, PSA 50.94, QED 0.89
Compound (SMILES): CC(C)(C)CCNCC(=O)N1CCC[C@H]1C#N
InChIKey: CNSBOKOASQAEIA-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 237.35, ALogP 1.53, HBA 3, HBD 1, PSA 56.13, QED 0.75
Compound (SMILES): Oc1ccc(-c2cc(/C=C3/CN4CCC3CC4)on2)cc1
InChIKey: CJYCHJNLSAMLSW-ZROIWOOFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: The compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 282.34, ALogP 3.16, HBA 4, HBD 1, PSA 49.5, QED 0.92
Compound (SMILES): CCCC(CC)(CC)N(CCO)C(=O)c1cc(C)ccc1CC(O)CCc1ccccc1C(=O)N(CCO)C1(CC)CCCC1
InChIKey: HNOFSZGMHUZHEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 622.89, ALogP 6.48, HBA 5, HBD 3, PSA 101.31, QED 0.18
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1(CO)CCCC1
InChIKey: SOACFIGORGRGQQ-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 251.33, ALogP 0.4, HBA 4, HBD 2, PSA 76.36, QED 0.76
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCCC1
InChIKey: QQNHTINEHANVJY-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 221.3, ALogP 1.03, HBA 3, HBD 1, PSA 56.13, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: SPARUJQOIBYQHO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoid X receptor RXR beta
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 334.46, ALogP 5.8, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C=CCN1CCC2c3cccc(C(N)=O)c3CCC21
InChIKey: ITRJBWXLLLCDGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 256.35, ALogP 2.08, HBA 2, HBD 1, PSA 46.33, QED 0.84