lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZWZGJPPUAQDYAY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 558.64, ALogP 5.84, HBA 10, HBD 2, PSA 141.47, QED 0.14
Compound (SMILES): Ic1cncc(C2CC3CCC2N3)c1
InChIKey: IVUVTGPUTWVVQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1
InChIKey: LJZCBRBAZOERPC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 385.51, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): COc1cc(/C=C/c2cccc(O)c2)cc(OC)c1
InChIKey: KEOJBLYDMOASAY-VOTSOKGWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)O)cccc12
InChIKey: LUBOPDUYHWABFG-NDEPHWFRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory constant against thymidylate synthase from Lactobacillus casei
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 647.77, ALogP 4.87, HBA 8, HBD 2, PSA 133.32, QED 0.19
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIKey: IBAKQHNUVPCAOH-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.86, ALogP 5.64, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CN1CCC(CNC(=O)Nc2ccccc2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: CKXLRAJXKPOYQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 424.55, ALogP 5.01, HBA 3, HBD 2, PSA 68.16, QED 0.6
Compound (SMILES): Cl.NCCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: JFSALIDEYOBGHP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 79983.43 nM (pChEMBL 4.099999904632568)
Descriptors: MW 416.45, ALogP 2.26, HBA 9, HBD 2, PSA 129.16, QED 0.42
Compound (SMILES): CN1CCC(CNC(=O)Nc2cccc(C#N)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: YQTALQCXVJVNGF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 449.56, ALogP 4.88, HBA 4, HBD 2, PSA 91.95, QED 0.58
Compound (SMILES): CN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: MHGUTVKHXBYUDR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 526.99, ALogP 6.68, HBA 3, HBD 2, PSA 68.16, QED 0.39
Compound (SMILES): CCCCCNC(=O)Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12
InChIKey: WHASFBUGNOXFBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.55, ALogP 4.63, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CC(C)NC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KWDKLUYRGAXYRI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.47, ALogP 3.51, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): CCCCCCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: UORHELFKMIEXNE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 353.43, ALogP 3.68, HBA 8, HBD 1, PSA 100.06, QED 0.49
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(CC4CCCCC4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: AGNCVKHAYLNUQN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 542.6, ALogP 5.06, HBA 10, HBD 2, PSA 141.47, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: VSGUJUNKCKRYFS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 444.5, ALogP 3.9, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): Nc1cncc(C2CC3CCC2N3)c1
InChIKey: NGZSDCWNZXUZGG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): C=Cc1cncc(C2CC3CCC2N3)c1
InChIKey: QSTBNXJNILHTMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12
InChIKey: LCCFLWNPZZEHAQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 337.39, ALogP 2.9, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(CC4CCCCC4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: HNFPVKCTIYNRPS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 470.54, ALogP 5.27, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21
InChIKey: BMYLMFASUBJXBU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.21, ALogP 0.97, HBA 3, HBD 1, PSA 74.11, QED 0.35
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)NC(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: AUGKGFDXRDMRCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 396.46, ALogP 3.31, HBA 8, HBD 2, PSA 115.17, QED 0.52
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(OCC=O)c(OCC=O)c4)nc2-3)cc1OC1CCCC1
InChIKey: KBXMDPUEKMYINB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 603.68, ALogP 4.25, HBA 12, HBD 1, PSA 149.91, QED 0.19
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AZAIJUINKCJJMQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 380.41, ALogP 2.73, HBA 8, HBD 2, PSA 115.17, QED 0.56
Compound (SMILES): CN1CCC(CNC(=O)Nc2cc(Cl)ccc2Cl)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: UGTWSKWWLKZDSQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.44, ALogP 6.32, HBA 3, HBD 2, PSA 68.16, QED 0.44
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)CCCC(=O)c3ccccc3)cc2)C1
InChIKey: KCZSICBFMKTYFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.5, ALogP 3.82, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Fc1cncc(C2CC3CCC2N3)c1
InChIKey: ZSOIHXILUCIPIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CN1CCC(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: ZKOBLZJJRRPTOY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 514.48, ALogP 5.47, HBA 4, HBD 1, PSA 73.2, QED 0.47
Compound (SMILES): CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: GCUFZQTWOSKUOD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 478.42, ALogP 5.93, HBA 3, HBD 1, PSA 56.13, QED 0.5
Compound (SMILES): CN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: DEBHKDIXPHKCQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.53, ALogP 5.29, HBA 3, HBD 2, PSA 68.16, QED 0.54
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: ZTPOSLAKJGFXNG-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 488.89, ALogP 5.69, HBA 5, HBD 1, PSA 74.22, QED 0.43
Compound (SMILES): Clc1cncc(C2CC3CCC2N3)c1
InChIKey: CYWXRIUWSBKQSY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): Brc1cncc(C2CC3CCC2N3)c1
InChIKey: NTQZVJCHQHEOTG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): CN1CCC(CNC(=O)Cc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: JHQDXCQYPAJOOW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 492.45, ALogP 5.85, HBA 3, HBD 1, PSA 56.13, QED 0.47
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)C1
InChIKey: HLIYKYSYTAZOKU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 4.29, HBA 4, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): C[C@](O)(CI)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: ZIIVSQSRUPHYKS-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 418.11, ALogP 2.74, HBA 4, HBD 2, PSA 92.47, QED 0.34
Compound (SMILES): C[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: OGWOBSPCPTXWDW-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.43, ALogP 3.88, HBA 6, HBD 3, PSA 105.56, QED 0.32
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@@](C)(O)CBr)ccc12
InChIKey: VKUMMPARISKUCS-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 340.17, ALogP 2.19, HBA 4, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)nc3)cc2)C1
InChIKey: RMUJYXNEWDVEQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.5, ALogP 4.14, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: BSKMGONMEBLBEJ-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 303.11, ALogP 1.68, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(N=C=S)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WSMMMSLHTHCOID-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.47, ALogP 3.47, HBA 7, HBD 2, PSA 119.62, QED 0.49
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)C#Cc3ccccc3)cc2)C1
InChIKey: RGPASQKSEJIRKR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 2.82, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): C[C@](O)(CBr)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: JYVZQWDDOMYNGW-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 394.14, ALogP 2.9, HBA 4, HBD 2, PSA 79.54, QED 0.62
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)CCCC(=O)c3ccc(Cl)cc3)cc2)C1
InChIKey: IBWPEMBCMSWKSH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.95, ALogP 4.47, HBA 4, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4ccc(NC(=O)OCc5ccccc5)c5ccccc45)C(=O)O)cc3)cccc12
InChIKey: JFHSRPQQWWQYFB-UMSFTDKQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory constant against thymidylate synthase from Lactobacillus casei
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 753.86, ALogP 6.55, HBA 9, HBD 3, PSA 168.41, QED 0.11
Compound (SMILES): C#Cc1cncc(C2CC3CCC2N3)c1
InChIKey: LHXSTKICBBCVNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 198.27, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)cc2)C1
InChIKey: XNTXJPSLNHPCDJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426, ALogP 5.39, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CN1C2CCC1C(c1cncc(I)c1)C2
InChIKey: XHANNERZOZVNJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 314.17, ALogP 2.64, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)C3CCC(c4ccccc4)CC3)cc2)C1
InChIKey: RJEBAGFMVDKWBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.56, ALogP 4.74, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCNc1ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)nc1-2
InChIKey: CGFRGBQJWVFTRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 409.53, ALogP 4.71, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@@](C)(O)CSc3ccc(F)cc3)ccc12
InChIKey: XERBHPWLQAVDLO-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 387.43, ALogP 3.72, HBA 5, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): C[C@](O)(CSc1ccccc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: GSXWVKUVVQIKGM-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.41, ALogP 4.29, HBA 5, HBD 2, PSA 79.54, QED 0.47
Compound (SMILES): O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: HQEQUYKKMMKSSX-PMACEKPBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human HDM2
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 581.19, ALogP 5.56, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5cc([N+](=O)[O-])ccc45)C(=O)O)cc3)cccc12
InChIKey: ICKYKEQZWPNRNE-MHZLTWQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory constant against thymidylate synthase from Lactobacillus casei
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 649.7, ALogP 4.71, HBA 9, HBD 2, PSA 173.22, QED 0.12
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5cc(N)ccc45)C(=O)O)cc3)cccc12
InChIKey: HTRZWDVKKNWTFT-MHZLTWQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory constant against thymidylate synthase from Lactobacillus casei
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 619.72, ALogP 4.38, HBA 8, HBD 3, PSA 156.1, QED 0.15
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cc5nnoc5c5ccccc45)C(=O)O)cc3)cccc12
InChIKey: VPWDSJXYLFJZOZ-SANMLTNESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory constant against thymidylate synthase from Lactobacillus casei
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 646.7, ALogP 4.34, HBA 10, HBD 2, PSA 169, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cn2)cc1
InChIKey: QVPVPTUAGMFXHF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.53, ALogP 4.15, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: QGNGXXQCGRNEEZ-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.47, ALogP 4.41, HBA 5, HBD 3, PSA 102.22, QED 0.54
Compound (SMILES): C[C@](O)(CSc1ccc(F)cc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: XBXCOXOADPVALC-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 441.4, ALogP 4.43, HBA 5, HBD 2, PSA 79.54, QED 0.35
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5c(NC(=O)OCc6ccccc6)cccc45)C(=O)O)cc3)cccc12
InChIKey: HUEGPYLGWYYQEQ-UMSFTDKQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory constant against thymidylate synthase from Lactobacillus casei
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 753.86, ALogP 6.55, HBA 9, HBD 3, PSA 168.41, QED 0.11
Compound (SMILES): C[C@](O)(CSc1cccc(N)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QNFYWRWLVYZGOG-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.41, ALogP 3.64, HBA 5, HBD 3, PSA 99.14, QED 0.53
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)C1
InChIKey: AAPDSPGBQMKWII-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.87, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)C1
InChIKey: PBFAAFXCIXVYJS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.54, ALogP 4.68, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)NCCCc3ccccc3)cc2)C1
InChIKey: MKWGPLWTVPTPPD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.51, ALogP 3.58, HBA 3, HBD 2, PSA 47.61, QED 0.74
Compound (SMILES): COc1ccccc1OCC(C)(C)c1nc2c(N)ncn(Cc3ccc(OC)c(OC4CCCC4)c3)c-2n1
InChIKey: JZEAUROSINLLHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): C[C@@](O)(CSc1ccc(N=C=S)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BDJNCLBYFBBFQM-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.47, ALogP 4.79, HBA 6, HBD 2, PSA 85.48, QED 0.39
Compound (SMILES): C[C@](O)(CI)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KMBKIAPXINYEHM-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 398.12, ALogP 2.7, HBA 3, HBD 2, PSA 73.12, QED 0.61
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(NC(=O)CBr)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DKXXSGQYJRCXCO-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 548.34, ALogP 3.07, HBA 6, HBD 3, PSA 136.36, QED 0.46
Compound (SMILES): C[C@](O)(CSc1ccc(N=C=S)cc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: ZKDAMBGOMUPTPD-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 480.49, ALogP 5.03, HBA 7, HBD 2, PSA 91.9, QED 0.22
Compound (SMILES): COc1ccc(CCCNC(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cc1
InChIKey: KZFNMSFWULODNO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.54, ALogP 3.59, HBA 4, HBD 2, PSA 56.84, QED 0.67
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)C)cc3Cl)cc2O1
InChIKey: KXLMPYRISGTYPQ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.94, ALogP 5.87, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)n1c2c(c3cc(S(=O)(=O)O)ccc31)CSCC2
InChIKey: HRWLRVHKUIMVSF-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 449.55, ALogP 5.03, HBA 5, HBD 1, PSA 76.37, QED 0.44
Compound (SMILES): COC(=O)c1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1
InChIKey: KGVHJHCDZZCOPP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 545.64, ALogP 4.88, HBA 10, HBD 1, PSA 123.61, QED 0.28
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4cccc(F)c4)nc2-3)cc1OC1CCCC1
InChIKey: AHZYSVGQXRJFMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.59, ALogP 5.23, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C)cc1
InChIKey: ASIGZZOVSCNZDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 3.58, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4ccccc4)nc2-3)cc1OC1CCCC1
InChIKey: VPOFCSWPOLRVTI-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 473.58, ALogP 4.92, HBA 8, HBD 1, PSA 97.31, QED 0.37
Compound (SMILES): O=C(O)CCn1ccc2cc(OCCCNc3ccccn3)ccc21
InChIKey: AJDOOWNOWOSWPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.4, ALogP 3.39, HBA 5, HBD 2, PSA 76.38, QED 0.58
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C1(C)CCOC1O2
InChIKey: ZEZHVLKHFYAVTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(N)=O)cc4)nc2-3)cc1OC1CCCC1
InChIKey: QKAIAGAOMVVSCM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 530.63, ALogP 4.19, HBA 9, HBD 2, PSA 140.4, QED 0.31
Compound (SMILES): COc1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1OC
InChIKey: MMQKMLRIZHMIAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 547.66, ALogP 5.11, HBA 10, HBD 1, PSA 115.77, QED 0.27
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc(N=C=S)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: IBCBJYRJRUHZLL-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.47, ALogP 3.47, HBA 7, HBD 2, PSA 119.62, QED 0.49
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C
InChIKey: LXTKNVLLWOLCOV-PYMCNQPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 262.31, ALogP 1.86, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1cccc(OC[C@H](C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
InChIKey: RQNJMAWETIYQFB-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 503.6, ALogP 4.93, HBA 9, HBD 1, PSA 106.54, QED 0.32
Compound (SMILES): CNc1cccc(CCOc2ccc3c(ccn3CCC(=O)O)c2)n1
InChIKey: NNZBVLNVFSQLGP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.4, ALogP 3.17, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): C[C@@](O)(CBr)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: JYVZQWDDOMYNGW-CYBMUJFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 394.14, ALogP 2.9, HBA 4, HBD 2, PSA 79.54, QED 0.62
Compound (SMILES): COc1cccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
InChIKey: QMKYQHDOILEPNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)csc3c2)n1
InChIKey: YJJAVNJAKKVPJI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: In vitro inhibition of human alphaV-beta3 integrin binding in ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.45, ALogP 3.98, HBA 5, HBD 2, PSA 71.45, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CCOC1O2
InChIKey: JZMKNXICJRCGJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 325.36, ALogP 4, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(=O)O)cc4)nc2-3)cc1OC1CCCC1
InChIKey: CNEQRVGMNVJECM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.61, ALogP 4.79, HBA 9, HBD 2, PSA 134.61, QED 0.3
Compound (SMILES): COc1cc(OC)cc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
InChIKey: DDKQRPGJIVXWMQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 547.66, ALogP 5.11, HBA 10, HBD 1, PSA 115.77, QED 0.27
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1
InChIKey: JYCUVOXSZBECAY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C
InChIKey: DSQSAHYPEXEBHJ-WUJWULDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 276.34, ALogP 2.25, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4cccc(F)c4)nc2-3)cc1OC1CCCC1
InChIKey: CNUGPCOZBJLIPA-KRWDZBQOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 491.57, ALogP 5.06, HBA 8, HBD 1, PSA 97.31, QED 0.35
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)coc3c2)n1
InChIKey: XXGGOJFTDMPZAG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: In vitro inhibition of human alphaV-beta3 integrin binding in ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.38, ALogP 3.51, HBA 5, HBD 2, PSA 84.59, QED 0.65
Compound (SMILES): C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21
InChIKey: PTQMMNYJKCSPET-OMHQDGTGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 302.46, ALogP 4.13, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C
InChIKey: AGOPIOMWLMAZHS-IJHRGXPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.41, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1
InChIKey: ZKPQLHMITFDDQQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)CCOC2O3)cc1
InChIKey: QIYIAVWWIGXXBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C1(C)COC(C1)O2
InChIKey: RAANAGIDXYTUAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(F)(F)F)cc4)nc2-3)cc1OC1CCCC1
InChIKey: CHXCBEJGWFGXHC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 555.6, ALogP 6.11, HBA 8, HBD 1, PSA 97.31, QED 0.27
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)c3ccc(-n4ccnc4)cc3)cc2)C1
InChIKey: XKHZEEWTGCJUDR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 3.26, HBA 5, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)C[C@@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIKey: BEMXSWLOMCOYSK-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 489.43, ALogP 2.74, HBA 7, HBD 3, PSA 155.71, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCOC2N3C)cc1
InChIKey: NPANUSRHFVUOKM-IAXKEJLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.46, ALogP 4.87, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C)cc4)nc2-3)cc1OC1CCCC1
InChIKey: QHBUBTMCZYKOAQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 501.63, ALogP 5.4, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)COC(C1)O2
InChIKey: MBYLQCWDOYEQRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 325.36, ALogP 4, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(F)c(F)c4)nc2-3)cc1OC1CCCC1
InChIKey: JOGZVFZJMKTJPH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 523.58, ALogP 5.37, HBA 8, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(Cl)c(Cl)c4)nc2-3)cc1OC1CCCC1
InChIKey: INYXQTLDQKDLPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 556.49, ALogP 6.4, HBA 8, HBD 1, PSA 97.31, QED 0.25
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)c3ccc(N4CCCCC4)nc3)cc2)C1
InChIKey: YOKINRLTTWCELM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 393.54, ALogP 3.46, HBA 5, HBD 1, PSA 51.71, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)COC(C2)O3)cc1
InChIKey: KOFCNZPCQOBXHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)c3ccc(-c4cccs4)cc3)cc2)C1
InChIKey: HWUVUDSVXXNMRO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 391.54, ALogP 4.81, HBA 4, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIKey: FDRUOIJOXDAUQN-WMCAAGNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 289.38, ALogP 2.16, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C#N)cc4)nc2-3)cc1OC1CCCC1
InChIKey: VHILUOOSUSCGJE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.61, ALogP 4.97, HBA 9, HBD 1, PSA 121.1, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(F)cc1
InChIKey: VSHQGRMCKUHTCA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 60970 nM (pChEMBL 4.210000038146973)
Descriptors: MW 341.34, ALogP 3.41, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(C)(C)C)cc4)nc2-3)cc1OC1CCCC1
InChIKey: YFASTVZAZWFDOS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 543.71, ALogP 6.39, HBA 8, HBD 1, PSA 97.31, QED 0.26
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cn2)CC1
InChIKey: VOCZQOJNNCOMKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.58, ALogP 2.62, HBA 6, HBD 1, PSA 54.95, QED 0.77