lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: SBNMGPFYHROSKF-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 239.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CC[C@H](C)CNC(=O)OCCCc1c[nH]cn1
InChIKey: IGFRVSYYVNOZIU-JTQLQIEISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: CGCSONSXFOSORP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.19, ALogP 4.44, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(Cl)cc23)c1
InChIKey: QKCFZLIUAVWYRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 290.15, ALogP 4.68, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: GMQQMSKNSNVPOW-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.64, ALogP 4.59, HBA 6, HBD 2, PSA 105.12, QED 0.39
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: KRMLZRDHQHQPJW-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.37
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: UVUMDKAWNBACHR-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 497.62, ALogP 5.75, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1
InChIKey: ONGQTEYIIKGJGV-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum by Ellman method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 597.85, ALogP 6.38, HBA 7, HBD 2, PSA 87.74, QED 0.15
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: RGJNSJKRCNTAGB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 438.62, ALogP 3.67, HBA 4, HBD 1, PSA 65.01, QED 0.78
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(Cc3ccc(C)c4ccccc34)CC2)C1=O
InChIKey: XAFOABBARHIQGF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.59, ALogP 4.3, HBA 3, HBD 1, PSA 55.89, QED 0.62
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC4CCCCC4C3)CC2)C1=O
InChIKey: AMSDLHMBLLSAKF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 436.6, ALogP 3.42, HBA 4, HBD 1, PSA 65.01, QED 0.79
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC4CCCCC4C3)CC2)S1(=O)=O
InChIKey: XSGXITVXIZLDNN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.67, ALogP 3.12, HBA 4, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): COc1cccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1
InChIKey: DEKRTLNHJYBYMD-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.43, ALogP 2.84, HBA 9, HBD 1, PSA 108.51, QED 0.65
Compound (SMILES): COc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: DQRDGJUZOOWFEO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.43, ALogP 2.84, HBA 9, HBD 1, PSA 108.51, QED 0.65
Compound (SMILES): Cc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1
InChIKey: NCSBGQOLRVYHKO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.43, ALogP 3.14, HBA 8, HBD 1, PSA 99.28, QED 0.7
Compound (SMILES): Cc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: XDPUWAXHACXPOK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.43, ALogP 3.14, HBA 8, HBD 1, PSA 99.28, QED 0.7
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cccc(-c4ccc(Cl)cc4)c3)C2)cc1F
InChIKey: PFKKXWVRBRGLLI-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 426.88, ALogP 3.81, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cccc(-c4cccc(Cl)c4)c3)C2)cc1F
InChIKey: QEIMRMQJXBGKST-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.88, ALogP 3.81, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(C(=O)N[C@H]2CC[C@H](n3cc(F)c(N)nc3=O)C2)c1
InChIKey: CQSQYHMIFNKNHR-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.91, ALogP 4.12, HBA 5, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): Fc1cc2nc(C3COc4ccccc4C3)sc2cc1-c1cn[nH]c1
InChIKey: SIQXAAIXYNABPH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): Fc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIKey: FVHZBDOYMRWFJV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIKey: GUDYTHBWPHXZNU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 363.44, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): CCCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: BOAJEIFQZOFOCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: BOAJEIFQZOFOCK-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCCC[C@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: BOAJEIFQZOFOCK-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCCC(C)CNC(=O)OCCCc1c[nH]cn1
InChIKey: LPIYSDRZAIUAIP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCC(C)CCNC(=O)OCCCc1c[nH]cn1
InChIKey: HGXALICWKOVEQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCCCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: JDUPATOWYGPGEY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): Clc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: NBEFPXHBLZGXNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3methoxy-5-(pyridin-2-ylethynyl)pyridine from rat mGluR5
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: LIBYFWGPQJFMMW-MDZDMXLPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.65, ALogP 6.14, HBA 5, HBD 2, PSA 101.88, QED 0.32
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: BOBBYUSYHORXQS-RMKNXTFCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.37
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JBSXQSFCUDTPCT-JXMROGBWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 497.62, ALogP 5.75, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCC4CCCCC4C3)CC2)S1(=O)=O
InChIKey: VZLSLBVSXDAJEI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.64, ALogP 3.13, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CC[C@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-WGSAOQKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-KDURUIRLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccccc4-c4ccccc4)ncn3)CC2)ncc1F
InChIKey: HDEIPIHLEBSLGL-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.5, ALogP 4.5, HBA 8, HBD 1, PSA 99.28, QED 0.45
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccc(Cl)cc4)ncn3)CC2)ncc1F
InChIKey: PEEVTZLASLAJDO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.84, ALogP 3.48, HBA 8, HBD 1, PSA 99.28, QED 0.67
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4cccc(Cl)c4)ncn3)CC2)ncc1F
InChIKey: WLJTUGDSXWMMDK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.84, ALogP 3.48, HBA 8, HBD 1, PSA 99.28, QED 0.67
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccccc4Cl)ncn3)CC2)ncc1F
InChIKey: ZQDLKWIEFXKBPT-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.84, ALogP 3.48, HBA 8, HBD 1, PSA 99.28, QED 0.67
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cc(-c4cc5ccccc5s4)ccn3)C2)cc1F
InChIKey: YBTIDKMFVSZULE-HOTGVXAUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.51, ALogP 3.76, HBA 7, HBD 2, PSA 102.9, QED 0.49
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIKey: ZGUUKCRQBSGXTR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 420.54, ALogP 4.35, HBA 6, HBD 1, PSA 63.27, QED 0.5
Compound (SMILES): CN(C)CCN(C)c1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIKey: ZXWHNSCCOSNSOJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 433.58, ALogP 4.4, HBA 6, HBD 1, PSA 57.28, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: YGFCQQLWHHYKBO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 363.44, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): CCCCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: JDUPATOWYGPGEY-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCCCC[C@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: JDUPATOWYGPGEY-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CC(C)CCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: FSUQYSZUGAWOGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 281.4, ALogP 3.28, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCCCC(CC)CNC(=O)OCCCc1c[nH]cn1
InChIKey: LCRAAWGCGKXFMG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SF9 cells coexpressing Galphai2, Gbeta1gamma2
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 281.4, ALogP 3.28, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): CCCCCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: CUJVKLOJXOTLLG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 281.4, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1
InChIKey: LHZWKWCEAXQUMX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin) by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 360.41, ALogP 3.05, HBA 7, HBD 0, PSA 90.58, QED 0.83
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LQEDBCPJDGQHCR-DHZHZOJOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 511.65, ALogP 6.14, HBA 5, HBD 2, PSA 101.88, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: PHDOQFYDQFLEMJ-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 526.67, ALogP 4.73, HBA 6, HBD 2, PSA 105.12, QED 0.36
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CS(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: XOTNYFMXYDWFEU-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 526.67, ALogP 4.73, HBA 6, HBD 2, PSA 105.12, QED 0.36
Compound (SMILES): CCc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: QFUNVSAPMCROCD-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 410.45, ALogP 3.39, HBA 8, HBD 1, PSA 99.28, QED 0.66
Compound (SMILES): N#Cc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: COXSGVQUHDKWRZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.41, ALogP 2.7, HBA 9, HBD 1, PSA 123.07, QED 0.68
Compound (SMILES): N#Cc1cccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1
InChIKey: UJNZQTHLMCMQDQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.41, ALogP 2.7, HBA 9, HBD 1, PSA 123.07, QED 0.68
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccccc4F)ncn3)CC2)ncc1F
InChIKey: ITFBUKUWLRQVQH-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.39, ALogP 2.97, HBA 8, HBD 1, PSA 99.28, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIKey: JPMPZOSFYWJSOX-QPWUGHHJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 318.84, ALogP 4.86, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]12
InChIKey: FBBUVYMNJTXJOH-IDLUEMFASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.43, ALogP 4.22, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Fc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: BUHWXYZRRBOVCK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): COC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: OFEDNGDWONMNKH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 391.45, ALogP 4.19, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: DOVACETXYXXOTL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.56, ALogP 3.7, HBA 6, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: MUVYYVZAJFICKR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: NIAJEEMQNUPFJB-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.69, ALogP 5.04, HBA 6, HBD 2, PSA 105.12, QED 0.34
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(CS(=O)(=O)N2CCN(C)CC2)c1
InChIKey: ZQKCTEOSJBBWBB-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 540.69, ALogP 5.04, HBA 6, HBD 2, PSA 105.12, QED 0.34
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1cc2c(N)ncnc2s1
InChIKey: NTRDNLUCOPAXFK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 307.38, ALogP 3.34, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: BQSRSVIDXMZSEP-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.87, ALogP 3.79, HBA 8, HBD 1, PSA 99.28, QED 0.65
Compound (SMILES): COc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(C#N)c1
InChIKey: HPOBIKVPYLJFHG-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.44, ALogP 2.71, HBA 10, HBD 1, PSA 132.3, QED 0.61
Compound (SMILES): Cc1c(Oc2ccccc2C#N)ncnc1N1CCC(Oc2ncc(F)c(N)n2)CC1
InChIKey: NKGMWVBXJYDXSK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.44, ALogP 3.01, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): Cc1nc(Oc2ccccc2C#N)cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)n1
InChIKey: OWBUUUHFHNGXRU-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.44, ALogP 3.01, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: QNPPKDKWSZVWSH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 364.43, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIKey: QUMAYKINOQNINW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.48, ALogP 4.36, HBA 5, HBD 1, PSA 71.11, QED 0.53
Compound (SMILES): COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
InChIKey: IDOWTHOLJBTAFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.31, ALogP 3.78, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NNAIYOXJNVGUOM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): Fc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FQRFQQLJZXACCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3methoxy-5-(pyridin-2-ylethynyl)pyridine from rat mGluR5
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 318.15, ALogP 4.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1
InChIKey: LRVWWMYFXPCSOS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.37, ALogP 2.74, HBA 7, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: OHHYMRXMQDCMJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 373.88, ALogP 4.35, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)c1
InChIKey: CAGGJQMNJSBPME-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.88, ALogP 4.35, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: JAWSBANLAJSGJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: GUEWKXBGUZVNEZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: LRXRNLQJXRYLBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 380.83, ALogP 4.85, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(C[C@H]1C/C=C/CCCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: IOZQUAOEHCYANX-NKEDHYFDSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.91, ALogP 3.14, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=C(C[C@H]1C/C=C/CCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: PIGMXBSUAPIWMM-BGTMTDRBSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.86, ALogP 2.36, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): O=C(C[C@H]1C/C=C/CCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: XOSBLLGXOWRWPW-BCMPFUBYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 392.88, ALogP 2.75, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: PIGMXBSUAPIWMM-YLSAJCSVSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance
Measurement: Kd = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 378.86, ALogP 2.36, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1Br
InChIKey: HRNUXHORPBJFKD-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.31, ALogP 3.46, HBA 9, HBD 1, PSA 123.07, QED 0.58
Compound (SMILES): N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F
InChIKey: RBGDSRFSQFCMIQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.4, ALogP 2.84, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): COc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1
InChIKey: UDVBFHPKSIMPAJ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.42, ALogP 2.98, HBA 9, HBD 1, PSA 108.51, QED 0.63
Compound (SMILES): N#Cc1cccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c1
InChIKey: ZIKYOYRPXLQDNN-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.4, ALogP 2.84, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): COCCN(Cc1cccc(OC)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIKey: JOLYRRPJAITDGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 422.51, ALogP 3.98, HBA 6, HBD 1, PSA 80.34, QED 0.46
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: OMVMGDVRMSCTFN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 435.55, ALogP 3.9, HBA 6, HBD 1, PSA 74.35, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: RQQDYLFGRBOAIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.47, ALogP 6.32, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): CCCCOc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: HCGPTXKJCXPTFR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 489.47, ALogP 6.32, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SOLCZUBPADGMSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): c1ccc([C@@H]2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIKey: RGZGFOJOCZGGIT-NRFANRHFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]pig PPY from human NPY2 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.63, ALogP 6.6, HBA 6, HBD 2, PSA 49.31, QED 0.35
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: HZBVCRHOVMWXFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.22, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: VGCOQJLQONFPQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.22, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: KNOKPCYNPQUWTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.87, ALogP 4.72, HBA 4, HBD 0, PSA 45.67, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: IARQATBJLLWKHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.44, ALogP 4.72, HBA 4, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c1
InChIKey: KJEOTBXAEXGDDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.44, ALogP 4.72, HBA 4, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: XOSBLLGXOWRWPW-VQRJYJFOSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 392.88, ALogP 2.75, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: IOZQUAOEHCYANX-WVMJFEGXSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 406.91, ALogP 3.14, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=C(C[C@H]1C/C=C/CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: DRDSZZCLAHXSAE-VFEBWLMUSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): N#Cc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1
InChIKey: FSJHUUOWDQWGTB-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.4, ALogP 2.84, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): COc1ccc(C#N)cc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F
InChIKey: ICZHFMLNDKXYSL-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.43, ALogP 2.85, HBA 10, HBD 1, PSA 132.3, QED 0.59
Compound (SMILES): COc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c(C#N)c1
InChIKey: BEESLPAFNGNTIJ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.43, ALogP 2.85, HBA 10, HBD 1, PSA 132.3, QED 0.59
Compound (SMILES): N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3nccc(N)n3)CC2)c1F
InChIKey: COMIETSAYRNPPM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.41, ALogP 2.7, HBA 9, HBD 1, PSA 123.07, QED 0.68
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIKey: SOONLSMFDWIFKR-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to human IP receptor by radioligand displacement assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 566.39, ALogP 7.18, HBA 5, HBD 1, PSA 77.13, QED 0.24
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIKey: CYIZQJGLXPBOFM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST-tagged human recombinant PRMT1 expressed in Escherichia coli by microbeta counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.49, ALogP 3.14, HBA 6, HBD 3, PSA 80.21, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(SCCCOc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: QMWAICZHSKOZJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.69, ALogP 6.83, HBA 8, HBD 1, PSA 87.11, QED 0.14
Compound (SMILES): COc1ccc(-c2nc(SCCOc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: AXNJWHYVWXFMPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.66, ALogP 6.44, HBA 8, HBD 1, PSA 87.11, QED 0.16
Compound (SMILES): COc1ccc(-c2nc(SCc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: OQTSHZLNLKMCQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 6.56, HBA 7, HBD 1, PSA 77.88, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(Sc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: AWWBIVKEAWOPAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 6.42, HBA 7, HBD 1, PSA 77.88, QED 0.29
Compound (SMILES): CCCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YWIDYLVJAJCXGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.62, ALogP 7.91, HBA 7, HBD 1, PSA 87.11, QED 0.16
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: CTXSAOLIPRDNRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.59, ALogP 7.51, HBA 7, HBD 1, PSA 87.11, QED 0.2
Compound (SMILES): CCC(C)Oc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: OJSBHAFKMHNAMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.62, ALogP 7.9, HBA 7, HBD 1, PSA 87.11, QED 0.18
Compound (SMILES): Cc1cc(OC/C=C(\C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: NWQRCIMQYXJWJG-KGENOOAVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 545.35, ALogP 6.75, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2cc(Cl)cc(Cl)c2)c1
InChIKey: GCTNYGSNXGCPAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 511.36, ALogP 5.75, HBA 5, HBD 2, PSA 101.66, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(Sc3cccc(C(C)C(=O)O)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: ZSFPEKCUUMNHFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 477.61, ALogP 6.83, HBA 6, HBD 1, PSA 68.65, QED 0.3