lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(COc2cc(-n3cnc4ccccc43)sc2C(N)=O)c1
InChIKey: DSRCAFSFCNIHTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.44, ALogP 3.77, HBA 6, HBD 1, PSA 79.37, QED 0.55
Compound (SMILES): COc1ccc(COc2cc(-n3cnc4ccccc43)sc2C(N)=O)cc1
InChIKey: PTFWTMLTKFRZKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.44, ALogP 3.77, HBA 6, HBD 1, PSA 79.37, QED 0.55
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1Cl
InChIKey: RGXPTTVHZKAPKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.86, ALogP 4.42, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1cccc(Cl)c1
InChIKey: CGYQIDZVXVYVAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.86, ALogP 4.42, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccccn1
InChIKey: NGPBWAIYXSUHFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnccn1
InChIKey: VHCRREUNGWDYIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncnc1
InChIKey: RPPNHDGTMFGCPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CN(C)CCCc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)cc1
InChIKey: UUJLJBCADQREGB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 603.68, ALogP 7.23, HBA 7, HBD 2, PSA 87.45, QED 0.17
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIKey: XYQKWUPJOALDBD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 601.66, ALogP 7.33, HBA 7, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1
InChIKey: FVOSZWWLOFOCFP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.66, ALogP 7.33, HBA 7, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: CXJXRPHNFJSDRE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.43, ALogP 4.57, HBA 6, HBD 2, PSA 98.2, QED 0.42
Compound (SMILES): COCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5ccccc5)nn4c(N)n3)CC2)cc1
InChIKey: FSXLVZDXMKYYFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.62, ALogP 2.66, HBA 10, HBD 1, PSA 97.28, QED 0.33
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cccc(C#N)c3)nn2c(N)n1
InChIKey: ZPTQAAHWOAPCNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.53, ALogP 2.78, HBA 9, HBD 1, PSA 102.61, QED 0.44
Compound (SMILES): COCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5cccc(C#N)c5)nn4c(N)n3)CC2)cc1
InChIKey: CALAGWXXGJLXKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 527.63, ALogP 2.53, HBA 11, HBD 1, PSA 121.07, QED 0.31
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cnco3)nn2c(N)n1
InChIKey: IOXYCIDLLJVUPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 455.47, ALogP 1.9, HBA 10, HBD 1, PSA 104.85, QED 0.47
Compound (SMILES): CC(=O)c1ccc(OCC(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: XZQDKXCJHCQIHR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 505.91, ALogP 4.99, HBA 7, HBD 2, PSA 131.66, QED 0.2
Compound (SMILES): Cc1cc(OCC(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl
InChIKey: UAXMKKYXZZBCAQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.35, ALogP 5.75, HBA 6, HBD 2, PSA 114.59, QED 0.24
Compound (SMILES): O=C(COc1cc(Cl)cc(Cl)c1)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O
InChIKey: XTMRMWYVVZVGDB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.77, ALogP 6.09, HBA 6, HBD 2, PSA 114.59, QED 0.22
Compound (SMILES): Cc1ccc(OCC(=O)NC(c2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: PBEBMILMXGWHTQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.91, ALogP 5.19, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(N(C)C)c2ccccc12
InChIKey: AMKBEWIJKOTSFP-FLFQWRMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 427.64, ALogP 5.82, HBA 5, HBD 0, PSA 28.07, QED 0.56
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2c1CCCC2
InChIKey: RIWVQFSZYQSWCS-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.6, ALogP 5.48, HBA 4, HBD 0, PSA 24.83, QED 0.59
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2c1CCCC2
InChIKey: BCWJYROMIONJNF-NMWGTECJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.05, ALogP 6.14, HBA 4, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(C#N)c2c1CCCC2
InChIKey: PWUSKHRHXMPHEU-GFMRDNFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 413.61, ALogP 5.36, HBA 5, HBD 0, PSA 48.62, QED 0.58
Compound (SMILES): COc1cc(NC(=O)C2COc3ccc(C)cc3C2)ccc1-c1cn[nH]c1
InChIKey: UOXRTIKWBSTCSB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.42, ALogP 3.58, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(C)cc2C1
InChIKey: OMIVWOJQGZNENJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.42, ALogP 3.58, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: KPTLLDAXZGPLSV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 420.51, ALogP 3.52, HBA 5, HBD 2, PSA 79.48, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2O1
InChIKey: MCQBNMPALTYSES-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.34, ALogP 2.86, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1.Cl
InChIKey: UKMAJKMRIPLZAE-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.53, ALogP 2.6, HBA 4, HBD 1, PSA 83.71, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.Cl
InChIKey: FIMURXYEXKDNFQ-UTONKHPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.43, ALogP 0.86, HBA 4, HBD 1, PSA 83.71, QED 0.75
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: QCZBWUXFMVUSTM-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 500.5, ALogP 2.2, HBA 6, HBD 1, PSA 126.85, QED 0.35
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: QAKGKLAGPHROMT-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.46, ALogP 3.1, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C(C)C)c(C)c1
InChIKey: RAWZOYGRPWETBF-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 447.54, ALogP 5.25, HBA 3, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C(C)(C)C)c(C)c1
InChIKey: WELDJBWSWBTAQE-HSZRJFAPSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.56, ALogP 5.64, HBA 3, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: FZTWCIHSJDWTMS-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 447.54, ALogP 5.39, HBA 3, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: JEBJURUMASJIAQ-FYSMJZIKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.56, ALogP 5.64, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccc(Cl)cc1
InChIKey: APHCQWVQIPOIEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.86, ALogP 4.42, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1C(F)(F)F
InChIKey: ITAJXWHXKVYGCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.41, ALogP 4.78, HBA 5, HBD 1, PSA 70.14, QED 0.51
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1Br
InChIKey: BWZJWBWWGBNPLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.31, ALogP 4.53, HBA 5, HBD 1, PSA 70.14, QED 0.51
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1F
InChIKey: QBUKWINFURUTNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.41, ALogP 3.9, HBA 5, HBD 1, PSA 70.14, QED 0.58
Compound (SMILES): Cc1ccccc1COc1cc(-n2cnc3cc(Cl)ccc32)sc1C(N)=O
InChIKey: RGYLSTMWQZFYAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.89, ALogP 4.73, HBA 5, HBD 1, PSA 70.14, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(F)c2)cc1C(=O)Nc1cccnc1
InChIKey: UONACKMRGBYWKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 349.37, ALogP 4.03, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C)c(C(=O)Nc3cccnc3)c2)c1
InChIKey: RNGSSJVFTLSFGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.4, ALogP 4.2, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)C)c2)cc1C(=O)Nc1cccnc1
InChIKey: VMJVPXQOAFLBMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.46, ALogP 5.02, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1C(=O)Nc1cccnc1
InChIKey: OWBNNDBFOXLSDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.44, ALogP 3.96, HBA 4, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1C(=O)Nc1cccnc1
InChIKey: DVOQWWKVAUOPOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.82, ALogP 4.55, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
InChIKey: GQHZMYBJBYMECB-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.44, ALogP 4.59, HBA 4, HBD 1, PSA 36.75, QED 0.73
Compound (SMILES): CCNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
InChIKey: SVPTVRYTBHHYIF-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.47, ALogP 4.98, HBA 4, HBD 1, PSA 36.75, QED 0.71
Compound (SMILES): CCCNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
InChIKey: UEODIONXKHRVLZ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.5, ALogP 5.37, HBA 4, HBD 1, PSA 36.75, QED 0.67
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(F)c3)n2)c1
InChIKey: ZPXXFZZRERWBBL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 536.52, ALogP 6.87, HBA 6, HBD 2, PSA 84.21, QED 0.24
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: NPCWIWWZAAGQHQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.56, ALogP 6.5, HBA 8, HBD 2, PSA 102.67, QED 0.23
Compound (SMILES): CN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c1
InChIKey: FIAQPPISVBLQLY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 605.65, ALogP 6.67, HBA 8, HBD 2, PSA 96.68, QED 0.18
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(CCN4CCOCC4)cc3)n2)c1
InChIKey: CBGHWZUASDJEQB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 631.69, ALogP 6.61, HBA 8, HBD 2, PSA 96.68, QED 0.19
Compound (SMILES): CN(C)C[C@H](O)COc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c1
InChIKey: IUBAGEWAWOROKE-VWLOTQADSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 635.68, ALogP 6.03, HBA 9, HBD 3, PSA 116.91, QED 0.16
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)n2)c1
InChIKey: NVKNRLYOPWKSFW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 684.79, ALogP 8.19, HBA 8, HBD 2, PSA 90.69, QED 0.17
Compound (SMILES): COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: GYHFAWCGOCYIPE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 714.82, ALogP 8.2, HBA 9, HBD 2, PSA 99.92, QED 0.15
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: ZAPNGIWMQBMSHT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 716.79, ALogP 7.04, HBA 10, HBD 2, PSA 109.15, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: RMAFRQFHWPJSJM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 700.79, ALogP 7.81, HBA 9, HBD 2, PSA 99.92, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CC[C@@H](F)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: KTTFYLAOPGCPOV-HHHXNRCGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 718.78, ALogP 7.75, HBA 9, HBD 2, PSA 99.92, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: ZKRCASJJSTVLLH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 729.84, ALogP 6.96, HBA 10, HBD 2, PSA 103.16, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: BOJLJYRVWHJBLQ-MKPDMIMOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 744.85, ALogP 7.82, HBA 10, HBD 2, PSA 109.15, QED 0.15
Compound (SMILES): COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: QORPEHDLGSODPU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 757.85, ALogP 6.87, HBA 10, HBD 2, PSA 120.23, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: HMXWMMRCKSDFCV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 793.9, ALogP 6.29, HBA 11, HBD 2, PSA 137.3, QED 0.16
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: SKFDSQFYKXYVPS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 821.95, ALogP 6.85, HBA 11, HBD 2, PSA 137.3, QED 0.14
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Inhibition of ActRIIB (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): Br.NCC[C@H]1CN=C(N)N1
InChIKey: GAJWZZKBCYSCQL-WCCKRBBISA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney by liquid scintillation counting
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 128.18, ALogP -1.38, HBA 4, HBD 3, PSA 76.43, QED 0.43
Compound (SMILES): Br.NCC[C@@H]1CN=C(N)N1
InChIKey: GAJWZZKBCYSCQL-PGMHMLKASA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 128.18, ALogP -1.38, HBA 4, HBD 3, PSA 76.43, QED 0.43
Compound (SMILES): Br.NCC[C@H]1CN=CN1
InChIKey: JDLZFYHKJDAKHN-JEDNCBNOSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 113.16, ALogP -0.66, HBA 3, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Br.NCC[C@@H]1CN=CN1
InChIKey: JDLZFYHKJDAKHN-NUBCRITNSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney by liquid scintillation counting
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 113.16, ALogP -0.66, HBA 3, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Cc1nccnc1-c1nc2cc(N(C)CCN3CCN(c4ccc(F)cc4F)CC3)nc(N)n2n1
InChIKey: KNLVCUBRKZFOEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 480.53, ALogP 2.01, HBA 10, HBD 1, PSA 104.6, QED 0.44
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: CSPPRPSFEHIVJS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 453.33, ALogP 5.53, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): CN(C)c1cccc(OCC(=O)NC(c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)c1
InChIKey: ILVQPUIRTIFTRS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 479.94, ALogP 5.08, HBA 5, HBD 2, PSA 74.69, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(OCC(=O)NC(c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: RBGMULYHHYNGPN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 493.92, ALogP 4.98, HBA 5, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): O=C(COc1cccnc1)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: VVEUHZMRADBOCX-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.86, ALogP 4.41, HBA 5, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): CS(=O)(=O)Cc1cccc2c1CCC2c1ncc[nH]1
InChIKey: UDVRTLPQTDFHHA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 276.36, ALogP 2.03, HBA 3, HBD 1, PSA 62.82, QED 0.93
Compound (SMILES): COCc1cccc2c1CC[C@H]2c1ncc[nH]1
InChIKey: JWBITSJEDCQDHU-CYBMUJFWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 228.29, ALogP 2.63, HBA 2, HBD 1, PSA 37.91, QED 0.88
Compound (SMILES): CCOCc1cccc2c1CCC2c1ncc[nH]1
InChIKey: VNPMWPRPDVXRGM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 242.32, ALogP 3.02, HBA 2, HBD 1, PSA 37.91, QED 0.89
Compound (SMILES): COCCc1cccc2c1CCC2c1ncc[nH]1
InChIKey: NNKSQAHRFKMBLQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 242.32, ALogP 2.68, HBA 2, HBD 1, PSA 37.91, QED 0.89
Compound (SMILES): FC(F)(F)CNCc1cccc2c1CCC2c1ncc[nH]1
InChIKey: SFHYZESYKRBMLG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 295.31, ALogP 3.14, HBA 2, HBD 2, PSA 40.71, QED 0.91
Compound (SMILES): FC1(F)CN(Cc2cccc3c2CCC3c2ncc[nH]2)C1
InChIKey: NRUIPECSHDXYIS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 289.33, ALogP 2.94, HBA 2, HBD 1, PSA 31.92, QED 0.94
Compound (SMILES): NS(=O)(=O)Nc1nncs1
InChIKey: TXIIDPYBTNXTDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 180.21, ALogP -0.85, HBA 5, HBD 2, PSA 97.97, QED 0.62
Compound (SMILES): CCc1nnc(NS(N)(=O)=O)s1
InChIKey: HVRGNGCSIVHKLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 208.27, ALogP -0.28, HBA 5, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): CC(C)(C)c1nnc(NS(N)(=O)=O)s1
InChIKey: JJBJNTIFYMQMKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 236.32, ALogP 0.45, HBA 5, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): NS(=O)(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: OACDKBCLUXHEPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 248.21, ALogP 0.17, HBA 5, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): CSc1nnc(NS(N)(=O)=O)s1
InChIKey: AJEMPSSJQSOJKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 226.31, ALogP -0.12, HBA 6, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): CCSc1nnc(NS(N)(=O)=O)s1
InChIKey: CHUOTDNKSODBJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 240.34, ALogP 0.27, HBA 6, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): NS(=O)(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: AYAZOMSTWAJWHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 256.31, ALogP 0.82, HBA 5, HBD 2, PSA 97.97, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(NS(N)(=O)=O)s2)cc1
InChIKey: QSHUVOXSBUMLSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 286.34, ALogP 0.83, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): CCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.Cl
InChIKey: HJEMOXHMCGRLFW-BTQNPOSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.39, ALogP 1.92, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(c2ncccn2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LIUYDMCRBOVIMM-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.41, ALogP 1.89, HBA 5, HBD 1, PSA 75.35, QED 0.79
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(c2cnccn2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: BJHFDXVWHFMPFG-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.41, ALogP 1.89, HBA 5, HBD 1, PSA 75.35, QED 0.79
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1
InChIKey: XGDKLKWSGQTMTH-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 461.56, ALogP 5.64, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: XPIDIBFCJYTFNR-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 461.56, ALogP 5.78, HBA 3, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(CCCC(F)(F)F)C(=O)O)c(C)c1
InChIKey: LKYWLZDWXVGLMW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 515.53, ALogP 6.32, HBA 3, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CCCCCC(NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: OYKMUKPYVKVTGY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 475.59, ALogP 6.17, HBA 3, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): Cc1ccccc1COc1cc(-n2cnc3ccc(Cl)cc32)sc1C(N)=O
InChIKey: ILPWOGVVNMOKPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.89, ALogP 4.73, HBA 5, HBD 1, PSA 70.14, QED 0.53
Compound (SMILES): NC(=O)c1sc(-n2cnc3cc(C(F)(F)F)ccc32)cc1OCc1ccccc1Br
InChIKey: BXJGJFDHPWFFFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 496.31, ALogP 5.55, HBA 5, HBD 1, PSA 70.14, QED 0.39
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccc(C(F)(F)F)cc32)cc1OCc1ccccc1Br
InChIKey: LOKKVFGDJAVMLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.31, ALogP 5.55, HBA 5, HBD 1, PSA 70.14, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1
InChIKey: RTQWRFHQGAJDII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.5, ALogP 4.19, HBA 7, HBD 1, PSA 104.28, QED 0.43
Compound (SMILES): [Cl-].c1ccc([I+]c2ccccc2)cc1
InChIKey: RSJLWBUYLGJOBD-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.12, ALogP -0.18, HBA 0, HBD 0, PSA 0, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1C(=O)Nc1cccnc1
InChIKey: TTWDGZVSFNXYLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.46, ALogP 4.68, HBA 4, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OCC(C)C)c2)cc1C(=O)Nc1cccnc1
InChIKey: QHAUVGUPQQFAJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.48, ALogP 4.93, HBA 4, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cccnc1
InChIKey: SYWCMLLHOZNRIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.47, ALogP 4.7, HBA 4, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1C(=O)Nc1cccnc1
InChIKey: OOQSNMCXBVUVRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.39, ALogP 3.77, HBA 4, HBD 2, PSA 94.88, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1C(=O)Nc1cccnc1
InChIKey: CNWHCXBNPHMXFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.47, ALogP 3.3, HBA 5, HBD 2, PSA 105.23, QED 0.67
Compound (SMILES): c1ccc(C2=NC(c3cccs3)C(NC3CC3)=Nc3ccccc32)cc1
InChIKey: OJOYNAWULBNFKO-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.48, ALogP 5.12, HBA 4, HBD 1, PSA 36.75, QED 0.69
Compound (SMILES): COCCNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
InChIKey: OQKJLKQVFPWQEN-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 375.5, ALogP 4.61, HBA 5, HBD 1, PSA 45.98, QED 0.66
Compound (SMILES): OC1CN(C2=Nc3ccccc3C(c3ccccc3)=NC2c2cccs2)C1
InChIKey: BKSGACYTXOQQNI-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.48, ALogP 4.05, HBA 5, HBD 1, PSA 48.19, QED 0.74
Compound (SMILES): c1ccc(C2=NC(c3cccs3)C(N3CCCC3)=Nc3ccccc32)cc1
InChIKey: YWXNSZGNQAQTDK-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.51, ALogP 5.47, HBA 4, HBD 0, PSA 27.96, QED 0.59
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1c1cccs1
InChIKey: FNPOKSXSTSXKHN-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 365.89, ALogP 5.24, HBA 4, HBD 1, PSA 36.75, QED 0.66
Compound (SMILES): Br.CN(C)CC[C@H]1CN=C(N)N1
InChIKey: KXQWAKMCMMHBPM-RGMNGODLSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney by liquid scintillation counting
Measurement: IC50 = 44850 nM (pChEMBL 4.349999904632568)
Descriptors: MW 156.23, ALogP -0.78, HBA 4, HBD 2, PSA 53.65, QED 0.56
Compound (SMILES): COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: MFIHSKBTNZNJIK-RZTYQLBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.47, ALogP 3.8, HBA 7, HBD 0, PSA 64.61, QED 0.68
Compound (SMILES): CN(C)c1cccc(OCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)c1
InChIKey: MLWHNGAUZRVXSM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 496.39, ALogP 5.6, HBA 5, HBD 2, PSA 74.69, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(OCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: LAWBPUSHCLQFNV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 510.38, ALogP 5.49, HBA 5, HBD 3, PSA 100.55, QED 0.31
Compound (SMILES): Cc1cc(OCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)ccc1Cl
InChIKey: BQWPDTKCNRXHRG-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.8, ALogP 6.49, HBA 4, HBD 2, PSA 71.45, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: VRHSHIZKNVOQQA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.43, ALogP 6.83, HBA 4, HBD 2, PSA 71.45, QED 0.3
Compound (SMILES): COCc1c(F)ccc2c1CC[C@H]2c1ncc[nH]1
InChIKey: NEABEQDKTHRKNB-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 246.28, ALogP 2.77, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): COCc1cc(F)cc2c1CCC2c1ncc[nH]1
InChIKey: NGXJYXCPTRYKNN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 246.28, ALogP 2.77, HBA 2, HBD 1, PSA 37.91, QED 0.9