lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC[S+](=N)([O-])c1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: VEFGMDVWVYEIPH-CAGZZCQBSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.71, ALogP 6.09, HBA 4, HBD 3, PSA 87.37, QED 0.44
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[S+](=N)([O-])c4ccc(F)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: NWDUYUSNXOQIPL-TZXVHSDESA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 501.71, ALogP 6.4, HBA 4, HBD 3, PSA 87.37, QED 0.39
Compound (SMILES): C[S+]([O-])(C[C@H](N)C(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZPBYYGXZHJOFIV-XPSMFXCBSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 insect cells assessed as overall inhibition constant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 495.41, ALogP -2.35, HBA 13, HBD 6, PSA 264.58, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3ccccc3s2)CC1
InChIKey: CECKJAHVLJLQBE-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 421.57, ALogP 4.02, HBA 5, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: HUNDNZUNCNQCRK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.53, ALogP 2.48, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): CCCOc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: GLWWYTMRHNLGIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.58, ALogP 3.26, HBA 5, HBD 3, PSA 80.83, QED 0.44
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: DISKLDRQYHVOPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.38, ALogP 3.92, HBA 4, HBD 3, PSA 71.6, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIKey: XUAZJBFALQHOFB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 440.52, ALogP 2.62, HBA 5, HBD 3, PSA 80.83, QED 0.5
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2[nH]1
InChIKey: XIJZOWGASFOIBM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 587.29, ALogP 4.38, HBA 4, HBD 3, PSA 71.6, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3[nH]2)CC1
InChIKey: UAHANCCWNZGFSQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 548.43, ALogP 3.08, HBA 5, HBD 3, PSA 80.83, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: YRMKMEPMFOFXGH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.42, ALogP 3.79, HBA 5, HBD 3, PSA 80.83, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: SLERETJRSLMXIG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.56, ALogP 2.49, HBA 6, HBD 3, PSA 90.06, QED 0.46
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: DMQIMKFFQYYLKW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.38, ALogP 4.04, HBA 5, HBD 2, PSA 68.95, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: JCJRRQWOAHHCRM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 423.51, ALogP 2.74, HBA 6, HBD 2, PSA 78.18, QED 0.58
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: BWQVHTJTXLIHEO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 588.27, ALogP 4.65, HBA 5, HBD 2, PSA 68.95, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: WBKIGDGNXRRXNA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.41, ALogP 3.35, HBA 6, HBD 2, PSA 78.18, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OUNYCNQDFAUREF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 439.58, ALogP 3.21, HBA 6, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: TVENMNGVXOQXLP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)CNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: YWTBTOHAYFANIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 422.53, ALogP 2.48, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: OKLQUANCQYMFOA-ONEGZZNKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.38, ALogP 4.58, HBA 3, HBD 2, PSA 51.37, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3ccccc3o2)CC1
InChIKey: WLEGJZRUEMBXDO-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 405.5, ALogP 3.55, HBA 5, HBD 1, PSA 57.95, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: WFRTYDJMZVPQJC-JBOYQHEBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human recombinant bradykinin 2 receptor expressed in CHO cells assessed as inhibition of bradykinin-induced intracellular calcium mobilization
Measurement: EC50 = 0.03388 nM (pChEMBL 10.470000267028809)
Descriptors: MW 2243.63
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(F)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: HDPXSAXRLVDBIR-XSSYPUMDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 76913.04 nM (pChEMBL 4.110000133514404)
Descriptors: MW 290.38, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@H]2O
InChIKey: PROQIPRRNZUXQM-LMMHAMTPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ER-alpha transfected in human 293 cells assessed as ALP reporter protein expression after 72 hrs by chemiluminescence assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@H]1[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc2[C@H]1O
InChIKey: BCOZZDRWMQBVGK-VZQPPDIBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 573.88, ALogP 7.58, HBA 5, HBD 3, PSA 81, QED 0.19
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C(O)[C@@H](Sc4ccc(Br)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: XEKKTAYAEIHJEA-IFDMWSDSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 475.45, ALogP 5.63, HBA 4, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIKey: ZESXPSUGWMXBGL-VYDMHLFTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 557.89, ALogP 8.09, HBA 4, HBD 2, PSA 60.77, QED 0.21
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(S[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]32)cc1
InChIKey: FROPUNBJULYSGP-YJSPFPDRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 477.67, ALogP 5.48, HBA 4, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(C(=O)O)ccc4[C@H]3CC[C@]12C)C(C)C
InChIKey: VXKTZBKORWNMBL-OPMJLWCUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of type 2 5-alpha-reductase of human prostates
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.59, ALogP 5.5, HBA 2, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): CCCCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: DLQWFAHWQPVGKM-MASCHLQQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.66, ALogP 7.51, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): C/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: ZRVQFPQIVGUHNL-POAGYTCXSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: GZGPTTWIZTVHKE-BKRJIHRRSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 316.44, ALogP 4.01, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CCC21C
InChIKey: BFPYWIDHMRZLRN-QDSUGMFFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombinant human ERalpha and ERR proteins were purified from transfected Sf9-cells. The in vitro assays involved the use of either ERalpha or ERbeta proteins and [3H]E2, at a fixed concentration of 0.5 nM, as the labeled ligand. Recombinant human ERalpha or ERbeta proteins were dissolved in binding buffer (10 mM Tris-HCL, pH 7.5, 10% glycerol, 1 mM DTT, 1 mg/ml BSA) and duplicate aliquots were then incubated with [3H]E2 at a final concentration of 0.5 nM, together with a vehicle control (0.4% DMSO), or the same amount of vehicle containing increasing concentrations of unlabeled steroid ligands as competitors. After incubation for 2 h at 25 C., the unbound ligands were removed and the amounts of [3H]E2 bound to either ERalpha or ERbeta proteins were measured.
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: RHBSZYMUNFXTGO-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit human embryonal kidney cell derived steroid sulfatase activity in transforming [3H]E1S (estrone sulfate) to E1
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 497.7, ALogP 5.4, HBA 4, HBD 2, PSA 89.62, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: WKHRJYRDYDDUFZ-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS to DHEA by steroid sulfatase derived from human embryonal kidney cell
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 441.59, ALogP 4.1, HBA 4, HBD 2, PSA 89.62, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(C(=O)O)ccc4[C@H]3CC[C@]12C
InChIKey: XDFFJSAVOUJVAR-OCWLBIEKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 383.53, ALogP 4.77, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CGICPVYDWUKRBZ-CBZIJGRNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 383.46, ALogP 3.45, HBA 3, HBD 1, PSA 77.23, QED 0.85
Compound (SMILES): CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: KGBNWZKPVRGBBX-ZBVAKXHMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 496.82, ALogP 9.27, HBA 2, HBD 2, PSA 40.46, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: SORISAYAZBCIQH-XSSYPUMDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 89949.76 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.28, ALogP 4.37, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCNc3ccc([N+](=O)[O-])cn3)CC[C@@H]12
InChIKey: KYMJWJCKOMPUHJ-XRKIENNPSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 450.58, ALogP 4.92, HBA 6, HBD 2, PSA 89.32, QED 0.35
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(CS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: UJWKPALRJBMWQO-VXNCWWDNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.48, ALogP 2.9, HBA 3, HBD 1, PSA 77.23, QED 0.89
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: IKLVUTOSCNVJLV-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase (unknown origin) at pH 7
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 384.44, ALogP 4.05, HBA 3, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: QZIGLSSUDXBTLJ-ZBRFXRBCSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.45, ALogP 3.09, HBA 4, HBD 2, PSA 83.83, QED 0.8
Compound (SMILES): CCCCCCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: CARVNMJJLXTUIH-ZNOUKXQUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 ~ 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 440.71, ALogP 8.29, HBA 2, HBD 2, PSA 40.46, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](Sc4ccc(/C=C/C(=O)O)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YIZXBSNGLJKBHP-CWNSALFVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.6, ALogP 5.48, HBA 4, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1C(=O)c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: QGAMWWULGQRYLA-XBYJKWJISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 571.87, ALogP 7.73, HBA 5, HBD 2, PSA 77.84, QED 0.21
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: HKUKRSLIEVXDMS-APDHKMKFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.48, ALogP 5.33, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)CCC3=O)CC[C@@H]12
InChIKey: CJHWFIUASFBCKN-ZRJUGLEFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 4645.1 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.67, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 300.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl
InChIKey: MHNSPTUQQIYJOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: MKMAMQPDRUXVSS-DYWKTHLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 by displacing the radioligand [3H]naltrindole from guinea pig brain membrane
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CNCC(c1ccc(OC)cc1)C1(O)CCCCC1.Cl
InChIKey: HWPAFKGYJZARRM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 263.38, ALogP 2.69, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-ZHIWTBQHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): Br.COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: UXENCGOPJHTEEV-NCBCLDNOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity by its ability to displace [3H]DPDPE from delta receptor in homogenates of guinea pig brain
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@H]1C
InChIKey: IWTSXJNGTTXMFK-DLKZTDGISA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 697.95, ALogP 5.2, HBA 11, HBD 2, PSA 125.38, QED 0.33
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: BSAJMNPXQBCFBF-XPWFQUROSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 2 (P2X2) at 30 uM
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 918.34, ALogP -2.91, HBA 25, HBD 11, PSA 468.4, QED 0.05
Compound (SMILES): CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1
InChIKey: GKWHICIUSVVNGX-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin)
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.43, ALogP 3.98, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)O
InChIKey: QDIIRLCSVINDSC-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.33, ALogP 2, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OC[C@H](O)CO)n2)cc1
InChIKey: DRIHNVYRUGBDHI-JOCHJYFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of radioligand from ETA receptor (unknown origin) expressed in fall armyworm sf9 cell membranes
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 609.7, ALogP 4.78, HBA 10, HBD 3, PSA 149.33, QED 0.2
Compound (SMILES): [3H]C([3H])(N1CCC(C(=O)c2ccc(F)cc2)CC1)C([3H])([3H])n1c(=O)[nH]c2ccccc2c1=O
InChIKey: FPCCSQOGAWCVBH-PSQIVULCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in human HEK293 cells
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): [3H]C([3H])([3H])NCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-RLXJOQACSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human wild type NET expressed in african green monkey COS1 cells
Measurement: Kd = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccncc2)CC1
InChIKey: WXDHQWPQLKGANZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.53, ALogP 1.1, HBA 8, HBD 1, PSA 108.39, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2
InChIKey: DVYASSBBADJRAS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5aR1 in HMDM assessed as inhibition of 1 nM recombinant human C5a-induced intracellular calcium release preincubated for 1 hr followed by human C5a-induction and measured after 60 hrs by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.63, ALogP 6.54, HBA 3, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIKey: BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.19, ALogP 3.26, HBA 4, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): c1cc2c3c(c1)[C@H]1CCC[C@H]1N3CCNC2
InChIKey: XOSKJKGKWRIMGV-DGCLKSJQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human 5-HT2C receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 214.31, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1
InChIKey: FJHHZXWJVIEFGJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 424.44, ALogP 2.71, HBA 9, HBD 1, PSA 132.99, QED 0.5
Compound (SMILES): C[C@H](N/C(=N/C#N)Nc1cccc2ncccc12)c1ccccc1
InChIKey: PQYCRDPLPKGSME-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human THP1 cells assessed as inhibition of LPS/BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP addition measured after 30 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl
InChIKey: GMVNBKZQJFRFAR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human THP1 cells assessed as reduction in BzATP-induced pore formation by measuring YO-PRO uptake by FLIPR assay
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 413.27, ALogP 4.77, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: YEQJVHQCUDMXFG-FHZYATBESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to CCR5
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl
InChIKey: IWMYIWLIESDFRZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Affinity Biochemical interaction: (radioligand binding assay, inhibition of [3H]S-(4-Nitrobenzyl)-6-thioinosine binding to target) EUB0002560a SLC29A1
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 604.53, ALogP 5.27, HBA 5, HBD 3, PSA 104.69, QED 0.2
Compound (SMILES): CN(C)CCC(=O)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: OGSIAWJVXJZZOI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.87, ALogP 3.93, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CN1CCN(CC(=O)NN2c3ccccc3Sc3cc(Cl)ccc32)CC1
InChIKey: CSEGGUSEIOAOHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.92, ALogP 3.22, HBA 5, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CC(=O)NN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: FYLMQXBBLMJFGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.78, ALogP 3.99, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NN1c2ccccc2Sc2ccccc21
InChIKey: NHEQIMHXBMAEIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.29, ALogP 3.16, HBA 3, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): CC(=O)n1c2ccccc2sc2cccc(Cl)c2n1C(C)=O
InChIKey: WXINTIBNCAQMMV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.81, ALogP 4.76, HBA 5, HBD 0, PSA 44, QED 0.6
Compound (SMILES): C[C@]12CCC=C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RJWNCDOWHNLVPF-HKQXQEGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human microsomes using [1beta-3H]androstenedione as substrate after 5 mins by Dixon plot analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.43, ALogP 4.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): C[C@]12CC[C@H]3O[C@H]3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ALHYGULCJHAJFX-CWBKUMBBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 288.43, ALogP 3.98, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MNOAOFLIFDRILH-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: UGCIHWZOIVCJGP-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C[C@]12CCCC=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UPJODXGWEXHPEK-BMSLSITRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CSc1nc(NCc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: UBFVUIBDLRKUPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition human recombinant Abl using Abtide peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 488.84, ALogP 5.9, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIKey: LICCHTBTXHADRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.41, ALogP 5.55, HBA 4, HBD 1, PSA 63.58, QED 0.6
Compound (SMILES): Cc1ccc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIKey: AYLJVNQNTREPFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.41, ALogP 5.85, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): CCc1ccc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIKey: OTQPDRCRDRQGCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.44, ALogP 6.1, HBA 3, HBD 1, PSA 54.35, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(C4CC4)nc3)c1)=N2
InChIKey: BRXZXJKYSSGQAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.45, ALogP 6.42, HBA 3, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(C(C)C)nc3)c1)=N2
InChIKey: UEHPBECLKAXXKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.47, ALogP 6.66, HBA 3, HBD 1, PSA 54.35, QED 0.5
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(N)nc3)c1)=N2
InChIKey: JDKIKCPGDWEOOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.4, ALogP 5.12, HBA 4, HBD 2, PSA 80.37, QED 0.62
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnnc3)c1)=N2
InChIKey: OQTSPIQICMTNOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 396.37, ALogP 4.93, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncn3)c1)=N2
InChIKey: KSPQZUXVGDOVER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.37, ALogP 4.93, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cncnc3)c1)=N2
InChIKey: QDLDPMCYEDESQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 396.37, ALogP 4.93, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cnccn3)c1)=N2
InChIKey: JNFNUQBEVWFFJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.37, ALogP 4.93, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: LYTVXCQQTLUEQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.44, ALogP 6.16, HBA 3, HBD 1, PSA 54.35, QED 0.54
Compound (SMILES): CCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: AFSJGBXRHLXBHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.47, ALogP 6.41, HBA 3, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C2CC2)n1
InChIKey: VTINYWRQUSLDBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.48, ALogP 6.72, HBA 3, HBD 1, PSA 54.35, QED 0.48
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(CO)n1
InChIKey: GDYWGLMQEGYXFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.44, ALogP 5.34, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): COCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: GLVWQOVJLGBNIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.46, ALogP 5.99, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C(F)(F)F)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: RDJDMZJABCQSJX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.41, ALogP 6.87, HBA 3, HBD 1, PSA 54.35, QED 0.41
Compound (SMILES): O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIKey: JYTRCRINABXASK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.36, ALogP 5.23, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIKey: QFBDRSIFOKYSDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity at rat mGluR3 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.41, ALogP 5.63, HBA 4, HBD 1, PSA 63.58, QED 0.59
Compound (SMILES): O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(Cl)cc2N1
InChIKey: QWFYXUVFCJKYON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.81, ALogP 4.87, HBA 3, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(Cl)c(Cl)cc4NC(=O)C3)c2)ccn1
InChIKey: CMLVJJVYIVBZNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.28, ALogP 5.83, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4ccc(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: DFWDFOZNVALGES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2
InChIKey: XXIAOXVQWLJIRI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.44, ALogP 5.94, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: LGQXIBDZTQDVOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in HEK293T cells assessed as induction of receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.38, ALogP 4.67, HBA 6, HBD 0, PSA 87.26, QED 0.22
Compound (SMILES): C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: GFEXCNGIPRYQFE-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 539.2, ALogP -0.97, HBA 13, HBD 7, PSA 278.87, QED 0.2
Compound (SMILES): Cc1c([C@@H](C)OC(=O)Nc2ccccc2)sc2ncnn12
InChIKey: AOUUMBPBMVOBSP-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Antagonist activity at mGluR5 in mouse astrocytes assessed as inhibition of L-quisqualate induced calcium release by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 302.36, ALogP 3.41, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1c([C@@H](C)OC(=O)Nc2cccc(F)c2)sc2nncn12
InChIKey: HXUSUWGGPOJXNZ-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Antagonist activity at mGluR5 in mouse astrocytes assessed as inhibition of L-quisqualate induced calcium release by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 320.35, ALogP 3.55, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCc3ccc(OCCN(C)C)cc3)C(=O)NO)cc2c1
InChIKey: WRLLSTLVYRVAEC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.52, ALogP 3.34, HBA 6, HBD 2, PSA 92.01, QED 0.29