lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: KWDBQJRWPWTGPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 459.38, ALogP 5.29, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): COc1ccc(-c2c(Br)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1
InChIKey: DTAKPJGTAAJOSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 489.8, ALogP 5.09, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CN[C@@H]1Cc2cccc3ncn(c23)C1
InChIKey: BGMDLAIZBKXVQQ-SECBINFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170.
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 187.25, ALogP 1.18, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ZUOBXCIPMDWWFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.37, ALogP 4.9, HBA 4, HBD 1, PSA 78.84, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)c2ccccc2O)CC1
InChIKey: ZHFGREAGGSZHIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 382.5, ALogP 3.97, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): C1=C(c2ccccc2)CC[C@@H](CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): CCCNC(=O)N(O)c1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OCCC)c1OCCC
InChIKey: KBAHSRMFGKKDMA-DHIUTWEWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 546.66, ALogP 6.2, HBA 8, HBD 2, PSA 107.95, QED 0.21
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCc2cccc(Cl)c2CC1
InChIKey: NZQYJIRMBAYNQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.97, ALogP 4.23, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CN1CCc2ccc(Cl)c3c2C(CC3)C1
InChIKey: HDFJHMACFRDUNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 221.73, ALogP 2.86, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(C#C/C(C)=C\CO/N=C2/CN3CCC2C3)cc1
InChIKey: GZKRTTMTYORGJF-VGWMENCHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): C1=C(c2cccs2)CCC(N2CCN(c3ccccn3)CC2)C1
InChIKey: CXONTQZSVJEICK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 325.48, ALogP 3.9, HBA 4, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CN1CCN(CCCCCC(=O)c2ccccc2O)CC1
InChIKey: VTVVIEGXSWSFPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 290.41, ALogP 2.38, HBA 4, HBD 1, PSA 43.78, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)c2ccc(O)cc2)CC1
InChIKey: QVYMFVMRXWDCCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.5, ALogP 3.97, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): CN(C)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: GYEMKOUGMLMNRE-SECBINFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 217.27, ALogP 1.23, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): CN(C)[C@@H]1Cc2cccc3ncn(c23)C1
InChIKey: SHTKKIRPSYJFRO-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170.
Measurement: Ki = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 201.27, ALogP 1.52, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QSUCCHXYMZTHEG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.35, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCCC(=O)c4ccccc4O)CC3)c2c1
InChIKey: BLJLFJSNEJZSQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.51, ALogP 4.11, HBA 7, HBD 1, PSA 79.04, QED 0.41
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCCC2CCCNC2)c2ccccc12
InChIKey: XHHLNSWTGQCLAS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 591.24, ALogP 6.79, HBA 6, HBD 1, PSA 49.74, QED 0.25
Compound (SMILES): Ic1ccc(CCN2CCC(CCCn3c(COc4ccccc4)nc4c(OCCCN5CCCCC5)cccc43)CC2)cc1
InChIKey: AKUPTCFWDTYGOJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 720.74, ALogP 8.21, HBA 6, HBD 0, PSA 42.76, QED 0.09
Compound (SMILES): CCCOc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(N(CC)C(=O)N(C)O)c1OCCC
InChIKey: UPHCJDBGBFEYAD-DHIUTWEWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 546.66, ALogP 6.15, HBA 8, HBD 1, PSA 99.16, QED 0.24
Compound (SMILES): CC1=CC(C)(C)N(C)c2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: FKQVAZSXAKKXRL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 322.33, ALogP 4.59, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N/C(=C(/OC(C)=O)C(=O)OC)C(C)C
InChIKey: HTZHCXXTTZUZAA-IEYMRNNSSA-N
Target: S-formylglutathione hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: Q9GJT2
Assay: Tested for inhibition of substrate hydrolysis in the presence of porcine kidney esterase at a concentration of 1 uM
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 554.6, ALogP -0.34, HBA 10, HBD 3, PSA 186.51, QED 0.12
Compound (SMILES): COc1ccc(C#C/C(C)=C\CO/N=C2\CN3CCC2C3)cc1
InChIKey: GZKRTTMTYORGJF-QDBJPTASSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: VRSNKCQWIMHWFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.51, ALogP 4.4, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+](C)(C)C)C(=O)CCC)OC.[I-]
InChIKey: WFCGHFULRBDQGQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 600.91, ALogP 7.46, HBA 6, HBD 1, PSA 94.17, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1csc[n+]1CC)C(C)=O)OC.[Cl-]
InChIKey: RRQFYMDZEBEGHF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 612.9, ALogP 7.54, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1csc[n+]1C)C(C)=O)OC.[I-]
InChIKey: MESSFRJRCKLKHK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 598.87, ALogP 7.06, HBA 7, HBD 1, PSA 98.05, QED 0.1
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VDNHZANZWRQIMI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 2805.43 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.39, ALogP 5.56, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)[nH]c2-c2ccncc2)cc1
InChIKey: SWIPDZUQVCOFTP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 420.73 nM (pChEMBL 6.380000114440918)
Descriptors: MW 383.25, ALogP 6.86, HBA 1, HBD 1, PSA 28.68, QED 0.41
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(CCC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: YIZSZHVXFHAUCR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 509.65, ALogP 5.27, HBA 6, HBD 0, PSA 74.39, QED 0.48
Compound (SMILES): CCC1(C)CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1
InChIKey: ALODTGZPEZGVDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 324.35, ALogP 4.08, HBA 3, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: NXCIXCPIWIDEJO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 377.18, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: RLMJMTPRBLGCRP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 342.74, ALogP 2.52, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): O=C(CCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: SRHNYUXLRPKDLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.46, ALogP 3.71, HBA 6, HBD 1, PSA 69.81, QED 0.5
Compound (SMILES): O=C(CCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: NXHKMBHNFYBTMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 365.43, ALogP 3.32, HBA 6, HBD 1, PSA 69.81, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: OQSWIVYKAMICNP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 387.87, ALogP 5.33, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: OKLASKXZKFHVBH-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 444.51, ALogP 3.54, HBA 3, HBD 3, PSA 99.26, QED 0.4
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: BQFZJSMJQJWSFL-DOJUMQAQSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.53, ALogP -0.35, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: ISNHZTGWQYYHNX-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.55, ALogP 4.18, HBA 4, HBD 3, PSA 99.26, QED 0.4
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Cl)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: CKVSFSCNFUEJNJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.9, ALogP 3.41, HBA 6, HBD 0, PSA 74.39, QED 0.54
Compound (SMILES): CC(=O)N[C@H](C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-RXMQYKEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HFMWTQFJLZZYPQ-XUTLUUPISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 426.43, ALogP 3.28, HBA 9, HBD 1, PSA 129.08, QED 0.31
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ADJQHSQKTGJTKA-OAQYLSRUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.63, ALogP 1, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(=N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1
InChIKey: RBDSMVUZBCAAEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.02, ALogP 4.98, HBA 4, HBD 2, PSA 85.62, QED 0.41
Compound (SMILES): N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IROXUEHWMXXEAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 473.39, ALogP 4.71, HBA 4, HBD 2, PSA 85.62, QED 0.43
Compound (SMILES): Cc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: MXROXRMSFVHUHH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.48, ALogP 3.06, HBA 6, HBD 0, PSA 74.39, QED 0.57
Compound (SMILES): C=CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: AEUOJCZWQRBEMN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.52, ALogP 3.48, HBA 6, HBD 0, PSA 74.39, QED 0.57
Compound (SMILES): C1=C(c2ccccn2)CCC(CCN2CCN(c3ccccn3)CC2)C1
InChIKey: KTGXACIWWLVCPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.49, ALogP 3.87, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): O=C(NO)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: ZYFGPOVGVCHWKW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.37, ALogP 1.08, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): O=C(OCc1ccccc1)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: NUQLHYTXBWXMJG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.85, ALogP 5.75, HBA 3, HBD 1, PSA 54.98, QED 0.44
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: NLABJQQLMHAJIL-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 488.53, ALogP 2.78, HBA 7, HBD 3, PSA 142.86, QED 0.3
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)c1
InChIKey: IAOGVQLLIKLDLH-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.52, ALogP 3.82, HBA 4, HBD 3, PSA 108.49, QED 0.38
Compound (SMILES): CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MDNFXHVVRABLPD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 14223.29 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.87, ALogP 6.46, HBA 2, HBD 1, PSA 37.91, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: SLQCVRWWFLMARF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 2654.61 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CCCOc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(N(O)C(=O)NCC)c1OCCC
InChIKey: MIBVGBRWIKDNMU-FGZHOGPDSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 532.63, ALogP 5.81, HBA 8, HBD 2, PSA 107.95, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: WUMGWKJNFKXXRX-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.51, ALogP 3.22, HBA 4, HBD 3, PSA 112.57, QED 0.5
Compound (SMILES): COC(=O)c1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: SFKOTJCSIYBZQW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.49, ALogP 2.54, HBA 8, HBD 0, PSA 100.69, QED 0.52
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIKey: CFINSGSIDZSUDX-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.48, ALogP 2.91, HBA 4, HBD 3, PSA 112.57, QED 0.51
Compound (SMILES): CC(C)c1cc(S(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc(C(C)C)c1C(C)C
InChIKey: JNTJHHROQJYCNZ-XMMPIXPASA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 559.73, ALogP 2.41, HBA 6, HBD 6, PSA 174.47, QED 0.16
Compound (SMILES): Nc1nc2c(s1)CCN1CCCCC21
InChIKey: XBPQBUKYWUVAEY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 209.32, ALogP 1.81, HBA 4, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): c1cnc2c(c1)CCN1CCCCC21
InChIKey: JWBLYAGFFUSJCB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 188.27, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CCCc1ccc2c(c1)-c1ccc(cc1)Cn1c(CCC)nc3ccc(cc3c1=O)NCCCCCCC(=O)NS2(=O)=O
InChIKey: LHHYXHQSEZMEMS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 600.78, ALogP 6.2, HBA 7, HBD 2, PSA 110.16, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: YLMQYIQDNAUTDZ-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.52, ALogP 3.82, HBA 4, HBD 3, PSA 108.49, QED 0.38
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: JXFQCSDDKGGRKY-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.49, ALogP 3.93, HBA 4, HBD 3, PSA 108.49, QED 0.39
Compound (SMILES): CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: PYEFPJATKLHKMH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 2844.46 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.39
Compound (SMILES): CC1(C)OCC(Cc2ccc3cc2CN2CCN(CC2=O)Cc2cncn2Cc2ccc(C#N)c(c2)O3)O1
InChIKey: ABMQIHFTAMGDJE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.6, ALogP 3.45, HBA 8, HBD 0, PSA 92.85, QED 0.52
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIKey: NLDJVWRAKUUGKI-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.43, ALogP 2.33, HBA 4, HBD 3, PSA 112.57, QED 0.69
Compound (SMILES): C1=C(c2ccccc2)CCC(CN2CCN(c3ccccn3)CC2)C1
InChIKey: JGNXULKJDFTLJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 4.09, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): COc1ccc(C(C)Cn2ccnc2NC#N)cc1OC1Cc2ccccc2C1
InChIKey: ISVRFRJMIDSUOC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.47, ALogP 4.13, HBA 6, HBD 1, PSA 72.1, QED 0.49
Compound (SMILES): c1ccc(CCCN2CCC(CCCn3c(COc4ccccc4)nc4c(OCCCN5CCCCC5)cccc43)CC2)cc1
InChIKey: XAONLPHHBBOMHR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.361 nM (pChEMBL 9.4399995803833)
Descriptors: MW 608.87, ALogP 8, HBA 6, HBD 0, PSA 42.76, QED 0.12
Compound (SMILES): c1ccc(CCN2CCC(CCCn3c(COc4ccccc4)nc4c(OCCCN5CCCCC5)cccc43)CC2)cc1
InChIKey: ZGXFIXUHAAJWGX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.191 nM (pChEMBL 9.720000267028809)
Descriptors: MW 594.84, ALogP 7.61, HBA 6, HBD 0, PSA 42.76, QED 0.13
Compound (SMILES): COc1ccc(C(C)Cn2ccnc2O)cc1OC1CC2CCC1C2
InChIKey: GWUQKOQGKGTLBN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.44, ALogP 3.97, HBA 5, HBD 1, PSA 56.51, QED 0.86
Compound (SMILES): C#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HZGOKNSMFFIPIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 409.57, ALogP 6.08, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): c1ccc2c3c([nH]c2c1)C1CCCCN1CC3
InChIKey: OURDZMSSMGUMKR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 226.32, ALogP 3.25, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): c1[nH]nc2c1CCN1CCCCC21
InChIKey: FIWQPBGSTABWLI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 177.25, ALogP 1.49, HBA 2, HBD 1, PSA 31.92, QED 0.65
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3Br)c(-c3ccncc3)[nH]2)cc1
InChIKey: OLORAIPIPRFIOH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Br)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: FVWMKILDWMMUDG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 300.61 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)c1ccccc1)C(=O)C(N)=O
InChIKey: JQVIONAKCGZBOA-XJJOYFJPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 proteinase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 909.99, ALogP 0.31, HBA 11, HBD 10, PSA 346.66, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O
InChIKey: ZRHFZHPDUDBZLD-QPBVVVOVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 proteinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 982.1, ALogP 1.26, HBA 12, HBD 10, PSA 355.89, QED 0.05
Compound (SMILES): CSc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: UYOKHXXMEWHQPZ-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.53, ALogP 3.05, HBA 5, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: KJEQWEFXIVEWJZ-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.43, ALogP 2.23, HBA 6, HBD 3, PSA 155.71, QED 0.44
Compound (SMILES): CC(Cn1ccnc1NC#N)c1ccc(OC(F)F)c(OCCCCCc2ccccc2)c1
InChIKey: YIZJKOHNEXJBBV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.52, ALogP 5.97, HBA 6, HBD 1, PSA 72.1, QED 0.2
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCCCCl)c(I)c2CN1C(=O)/C=C/c1cccc(Br)c1
InChIKey: QGTKWPYGPGRZSP-QWNKOJSDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 730.56, ALogP 5.72, HBA 3, HBD 1, PSA 66.84, QED 0.17
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCCCCl)c(I)c2CN1C(=O)/C(F)=C/c1ccccc1
InChIKey: MMXXNWFEDFCQOS-VUZIPCMWSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 669.66, ALogP 5.25, HBA 3, HBD 1, PSA 66.84, QED 0.19
Compound (SMILES): COc1ccc(C(C)Cn2ccnc2O)cc1OC1CCOC1
InChIKey: GVGMIPXDLMJJBC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.37, ALogP 2.57, HBA 6, HBD 1, PSA 65.74, QED 0.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccsc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O
InChIKey: ZXPIOQKSWVMILZ-RVOBUIIPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 proteinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 930.05, ALogP 0.25, HBA 12, HBD 10, PSA 346.66, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O
InChIKey: DUHWVSBGCNQTSL-WCJMBZEMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 proteinase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 961.13, ALogP 2.24, HBA 10, HBD 10, PSA 325.15, QED 0.05
Compound (SMILES): Clc1ccc(-c2cc(-c3cccc(Br)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: DKZILDKFHNFIHZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 80.17 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: HZCBWYNLGPIQRK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: Inhibition of rat GAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake by liquid scintillation counting
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): C/N=C(\NS(=O)(=O)c1c(C)cc(C)cc1C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: JTASXWYBHGSGFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 495.05, ALogP 5.03, HBA 4, HBD 1, PSA 74.13, QED 0.41
Compound (SMILES): CC(C)(C)CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: FUMOSLFZEUUPBJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 483.62, ALogP 4.73, HBA 6, HBD 0, PSA 74.39, QED 0.53
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): COc1ccc(C(C)Cn2ccnc2O)cc1OCC1CC1
InChIKey: ACBYRQONKZKIIY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 302.37, ALogP 3.19, HBA 5, HBD 1, PSA 56.51, QED 0.85
Compound (SMILES): COc1cccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: HZWWLKPTHNPSQB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 415.58, ALogP 6.1, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: XKAYSSZHBAXOBU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 1150.8 nM (pChEMBL 5.940000057220459)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AOHRKVGPLSTJOB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 435.48, ALogP 0.46, HBA 6, HBD 6, PSA 183.7, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: WLJNZEMUQWWHSY-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.52, ALogP 3.39, HBA 4, HBD 4, PSA 128.36, QED 0.32
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1
InChIKey: VAHNPPHUNSPFKI-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.39, ALogP 2.14, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(OC)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LZZKNLOYWWIEDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 482.99, ALogP 4.12, HBA 4, HBD 1, PSA 83.36, QED 0.44
Compound (SMILES): C/N=C(\NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AGVNWIQMYMIUTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)c2ccccc2)CC1
InChIKey: UIEFMIQLJZLXNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.51, ALogP 4.26, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)c2ccccc2)CC1
InChIKey: VGWKAEMXRPLFIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.48, ALogP 3.87, HBA 4, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): CC(CC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BIGINLZPDKMEPQ-XBBVZQKMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.55, ALogP 5.12, HBA 2, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCCCCl)c(I)c2CN1C(=O)/C=C/c1ccc(Br)cc1
InChIKey: DLUULOPNDOKJFC-UKTKYZJWSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 730.56, ALogP 5.72, HBA 3, HBD 1, PSA 66.84, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JXACIHBLOJXPAF-CYBMUJFWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.44, ALogP -0.41, HBA 6, HBD 6, PSA 166.63, QED 0.26
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: QWWYGFMPRICJFQ-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 3.37, HBA 4, HBD 3, PSA 116.33, QED 0.36
Compound (SMILES): CCCc1ccc(-c2nn[nH]n2)c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1
InChIKey: WJLNXPKTAOOQCU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 451.58, ALogP 5.46, HBA 6, HBD 1, PSA 85.17, QED 0.36
Compound (SMILES): c1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCN(CCCN3CCCCC3)CC2)cc1
InChIKey: LMKHAPGKVHDDCW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 615.91, ALogP 7.24, HBA 7, HBD 0, PSA 46, QED 0.16
Compound (SMILES): O=C(O)CSC(CCCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: JOIXGLLMSDPZDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in indomethacin stimulated rat PMNL cells assessed as reduction in 5-LO product level incubated for 3 mins by scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.6, ALogP 6.7, HBA 4, HBD 1, PSA 59.42, QED 0.27
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCCCCl)c(I)c2CN1C(=O)/C=C/c1ccccc1Cl
InChIKey: DQIRWNGAPOWZKA-DKFQHHCZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 686.11, ALogP 5.61, HBA 3, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JXACIHBLOJXPAF-ZDUSSCGKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 393.44, ALogP -0.41, HBA 6, HBD 6, PSA 166.63, QED 0.26
Compound (SMILES): CN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc32)CC1
InChIKey: GRDAYKOZIFYHQG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 504.72, ALogP 5.99, HBA 6, HBD 0, PSA 42.76, QED 0.28
Compound (SMILES): c1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCN(CCC3CCCCC3)CC2)cc1
InChIKey: QEMMYJGXBJYPAB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.285 nM (pChEMBL 9.539999961853027)
Descriptors: MW 600.89, ALogP 8.33, HBA 6, HBD 0, PSA 42.76, QED 0.16
Compound (SMILES): C=CCN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc32)CC1
InChIKey: BORZPXOQYANRKH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 530.76, ALogP 6.55, HBA 6, HBD 0, PSA 42.76, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: XNXCMXBYEINFES-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 396.47, ALogP 1.72, HBA 4, HBD 4, PSA 125.14, QED 0.36