lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)N(C)C)s3)c2cc1OC
InChIKey: CKYDKNBLVBVPCS-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.52, ALogP 5.4, HBA 7, HBD 0, PSA 65.82, QED 0.34
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(S(N)(=O)=O)cc6)ccc45)nc23)CC1
InChIKey: ZNVPPIGJBRRFCD-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.59, ALogP 3.17, HBA 6, HBD 3, PSA 124, QED 0.36
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7[nH]ccc7c6)ccc45)nc23)CC1
InChIKey: RNEFKROUXLVXSI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 447.55, ALogP 5.01, HBA 4, HBD 3, PSA 79.63, QED 0.36
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC7=CC=CNC7C=C6)ccc45)nc23)CC1
InChIKey: UPNHQTMDJHFYBK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 461.57, ALogP 4.22, HBA 5, HBD 3, PSA 75.87, QED 0.43
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7cn[nH]c7c6)ccc45)nc23)CC1
InChIKey: HREAUOIPHVQHLL-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 448.53, ALogP 4.4, HBA 5, HBD 3, PSA 92.52, QED 0.37
Compound (SMILES): COCCOc1ccc(N2CCN(CCNc3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIKey: KQDOPPPFRYWNIG-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 478.56, ALogP 2.23, HBA 11, HBD 2, PSA 119.21, QED 0.33
Compound (SMILES): COCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIKey: WFIRIJPVGZUJGN-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.58, ALogP 2.25, HBA 11, HBD 1, PSA 110.42, QED 0.33
Compound (SMILES): CC(C)NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: GAXJSGLKTKGDQV-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 366.46, ALogP 2.94, HBA 6, HBD 3, PSA 117.35, QED 0.46
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCC2CC2)no1)NO
InChIKey: SJSLPFGXTJRLHN-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.47, ALogP 2.94, HBA 6, HBD 3, PSA 117.35, QED 0.43
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1)NO
InChIKey: IXUAWIOCMPIPOM-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.51, ALogP 3.73, HBA 6, HBD 3, PSA 117.35, QED 0.4
Compound (SMILES): NC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ZFVXHCJYKWVCGU-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 323.39, ALogP 2.5, HBA 5, HBD 3, PSA 118.45, QED 0.5
Compound (SMILES): CN(C)C(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: XCNVYYDGOWJOOG-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 351.45, ALogP 3.11, HBA 5, HBD 2, PSA 95.67, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(Br)c1O
InChIKey: NGBVBJQUJJKRGF-NSCUHMNNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.08, ALogP 2.26, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2)cc(Br)c1O
InChIKey: WMDPELMZFUPRCA-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.23, ALogP 3.96, HBA 4, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)cc(Br)c1O
InChIKey: WCROFLNXVAMUFW-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.32, ALogP 4.93, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): COc1c(O)ccc(/C=C/C(=O)O)c1[N+](=O)[O-]
InChIKey: IPGDTZGEJFMZNF-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.18, ALogP 1.41, HBA 5, HBD 2, PSA 109.9, QED 0.47
Compound (SMILES): COc1c(O)ccc(/C=C/C(=O)OCCc2ccccc2)c1[N+](=O)[O-]
InChIKey: LMRGUKFMOBFUOZ-CSKARUKUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.34, ALogP 3.11, HBA 6, HBD 1, PSA 98.9, QED 0.36
Compound (SMILES): COc1c(O)ccc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)c1[N+](=O)[O-]
InChIKey: ZERAGDHGZNCIMG-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 4.08, HBA 6, HBD 1, PSA 98.9, QED 0.36
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1Cl)c1cc(Br)c2cccnc2c1O
InChIKey: RSVOLQXJMABCEQ-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.78, ALogP 5.64, HBA 4, HBD 2, PSA 71.45, QED 0.36
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: PZGYPDNJITYKKY-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.88, ALogP 4.79, HBA 6, HBD 2, PSA 114.59, QED 0.3
Compound (SMILES): Cc1cc(C(NC(=O)COc2ccccc2)c2cccc([N+](=O)[O-])c2)c(O)c2ncccc12
InChIKey: JSDDRNJWKMWYJP-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 443.46, ALogP 4.44, HBA 6, HBD 2, PSA 114.59, QED 0.32
Compound (SMILES): Cc1cc(C(NC(=O)COc2ccccc2)c2ccccc2Cl)c(O)c2ncccc12
InChIKey: ZFPLFDYMSDERSK-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 = 2420 nM (pChEMBL 5.619999885559082)
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\c1cccc2ccccc12
InChIKey: IRNPEZOYEXGJGN-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 384.57, ALogP 5.76, HBA 4, HBD 0, PSA 24.83, QED 0.58
Compound (SMILES): CSC(=O)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIKey: YDDYIKCCDDYARR-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 384.57, ALogP 6.31, HBA 4, HBD 0, PSA 32.67, QED 0.58
Compound (SMILES): CSC(=O)N1CC2(CCCCC2)CO/C1=N\c1cccc2ccccc12
InChIKey: RYYJPTMWMZQTTI-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 368.5, ALogP 5.59, HBA 4, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): CSC(=O)N1CC2(CCCCC2)CN/C1=N\c1cccc2ccccc12
InChIKey: QGYFKWAMDALPDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.52, ALogP 5.17, HBA 3, HBD 1, PSA 44.7, QED 0.76
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccccc1
InChIKey: CBZKYVHIDDIEHG-SDXDJHTJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 334.51, ALogP 4.6, HBA 4, HBD 0, PSA 24.83, QED 0.7
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccc(F)cc2C1
InChIKey: FQFOMCJJBJUMGO-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 337.35, ALogP 3.41, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccc(Cl)cc2C1
InChIKey: OMWZPRJUHLJDJF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.81, ALogP 3.92, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: YTTPBZOWLZFAGN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.39, ALogP 3.57, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: OPURQRDIBOFOLY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.37, ALogP 2.96, HBA 4, HBD 3, PSA 104.31, QED 0.66
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: DGYVIVHGBHLFLV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.44, ALogP 2.97, HBA 4, HBD 2, PSA 87.32, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: XXRHRPGYYNOBHO-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.45, ALogP 3.43, HBA 3, HBD 1, PSA 66.64, QED 0.76
Compound (SMILES): CCCC(CCC)(NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: ZUMUBJHONGJAGF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 489.62, ALogP 6.56, HBA 3, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CC2)c(C)c1
InChIKey: WLQGUZDUFXQXRB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 431.49, ALogP 4.76, HBA 3, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCC2)c(C)c1
InChIKey: VOCZPFOLARMCLO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.55, ALogP 5.54, HBA 3, HBD 4, PSA 107.53, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCC2)c(C)c1
InChIKey: ACJDCIRPPARZQQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.57, ALogP 5.93, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: OPWCLDMBLALICS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 536.25, ALogP 6.55, HBA 5, HBD 1, PSA 69.04, QED 0.29
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1Cl
InChIKey: WWSUIFXWPFYEPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 540.67, ALogP 7.2, HBA 4, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(Cl)cc1
InChIKey: NEGKWBFVVPQGGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 540.67, ALogP 7.2, HBA 4, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cc(F)ccc1F
InChIKey: GIBDUBNVECNSLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 542.2, ALogP 6.82, HBA 4, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: PALFOWFKWLOCDM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.58, ALogP 5.56, HBA 6, HBD 1, PSA 130.71, QED 0.34
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-VVBGOIRUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat brain cortex membrane
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1[C@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-HTMVYDOJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-HTKOBJQYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-SMDQHNSPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@@H]([C@@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-CSDGMEMJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@H]([C@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-WYUVZMMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@@H]([C@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-KATIXKQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CCC7C=COC7=C6)ccc45)nc23)CC1
InChIKey: VENFRXLUNURMMX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.55, ALogP 4.69, HBA 5, HBD 2, PSA 73.07, QED 0.47
Compound (SMILES): O=C(NC1CC1)c1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12
InChIKey: MTNUEJMJUDNRFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.22, ALogP 3.59, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2ncccc2c1
InChIKey: MPBVMNIUVWBOBF-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.43, ALogP 6.07, HBA 3, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc2ccccc2c1
InChIKey: LEZMCLKOWSSSBV-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.43, ALogP 6.07, HBA 3, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CCN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: NNNNMFPJHIXPES-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 468.51, ALogP 2.89, HBA 9, HBD 1, PSA 91.96, QED 0.44
Compound (SMILES): CCN(CCN1CCN(c2ccc(OCCOC)cc2)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: KBIMGEJHWYCQBO-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 506.61, ALogP 2.64, HBA 11, HBD 1, PSA 110.42, QED 0.3
Compound (SMILES): COCCN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: IBTJXZMYRPSUKB-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 498.54, ALogP 2.52, HBA 10, HBD 1, PSA 101.19, QED 0.37
Compound (SMILES): COCCOc1ccc(N2CCN(CCN(CCOC)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIKey: YZQMIVUZSCWMIB-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 536.64, ALogP 2.27, HBA 12, HBD 1, PSA 119.65, QED 0.25
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccn2)no1)NO
InChIKey: QYMZESBXBCDLLC-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.49, ALogP 3.12, HBA 7, HBD 3, PSA 130.24, QED 0.4
Compound (SMILES): O=C(O)CNC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: RSGVORYAIGQYKC-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 382.42, ALogP 1.61, HBA 7, HBD 4, PSA 154.65, QED 0.35
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCCC2)no1)NO
InChIKey: BVHVBQPFFANDCW-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 378.47, ALogP 3.04, HBA 6, HBD 2, PSA 108.56, QED 0.53
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCCCC2)no1)NO
InChIKey: GIAVIYZYXMFIGR-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.5, ALogP 3.43, HBA 6, HBD 2, PSA 108.56, QED 0.52
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCOCC2)no1)NO
InChIKey: HLMFJGVJQBEIED-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.47, ALogP 2.27, HBA 7, HBD 2, PSA 117.79, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1[N+](=O)[O-])OCCc1ccccc1
InChIKey: HTWWDOZFJDDOEC-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.31, ALogP 2.81, HBA 6, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1[N+](=O)[O-])C2
InChIKey: DZJLZIATUZYNSZ-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 361.39, ALogP 3.78, HBA 6, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): COc1ccc(C(NC(=O)COc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: VFNLOGJXHYZRPQ-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 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 449.89, ALogP 4.28, HBA 6, HBD 2, PSA 93.57, QED 0.44
Compound (SMILES): COc1ccc(C(NC(=O)COc2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: LTYMSJUIMSJPOV-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 462.93, ALogP 5.2, HBA 5, HBD 2, PSA 80.68, QED 0.39
Compound (SMILES): COc1ccc(OCC(=O)NC(c2ccc(OC)cc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: YQZBWJNBIMZQMS-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 478.93, ALogP 4.9, HBA 6, HBD 2, PSA 89.91, QED 0.37
Compound (SMILES): COc1ccc(C(NC(=O)COc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: OOFDCGAGGKSFRB-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 491.98, ALogP 4.95, HBA 6, HBD 2, PSA 83.92, QED 0.36
Compound (SMILES): COc1ccccc1/N=C1\OCC2(CCCCC2)CN1C(=S)SC
InChIKey: RLEWYHQZCLUYGO-MNDPQUGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.54, ALogP 4.61, HBA 5, HBD 0, PSA 34.06, QED 0.72
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2nonc12
InChIKey: ABRYLIGMMJDXGN-SDXDJHTJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.51, ALogP 4.14, HBA 7, HBD 0, PSA 63.75, QED 0.69
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1nc(C(C)(C)C)cs1
InChIKey: NPFWJWIEKANQMB-HKWRFOASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.64, ALogP 5.36, HBA 6, HBD 0, PSA 37.72, QED 0.6
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cc(C(C)(C)C)no1
InChIKey: AASWZKUHCPCLMU-CYVLTUHYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 381.57, ALogP 4.89, HBA 6, HBD 0, PSA 50.86, QED 0.65
Compound (SMILES): CCC(CC)(CC)c1cc(/N=C2\OCC3(CCCCC3)CN2C(=S)SC)on1
InChIKey: XVMQWFQVWAELNC-PYCFMQQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 423.65, ALogP 6.06, HBA 6, HBD 0, PSA 50.86, QED 0.54
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: WFPIXXHOAALQOF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.54, ALogP 2.9, HBA 5, HBD 2, PSA 90.56, QED 0.58
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)CC(C(=O)Nc2ccc(-c4cn[nH]c4)cc2)CO3)CC1
InChIKey: BCRKOZGHEBYDJJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.52, ALogP 2.65, HBA 5, HBD 2, PSA 90.56, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: ROFMCPHQNWGXGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): COc1cc(NC(=O)C2COc3ccc(F)cc3C2)ccc1-c1cn[nH]c1
InChIKey: QJAQLNKXPMIWDB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.38, ALogP 3.41, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCNCC1)Cc1cc(F)c(F)cc1F
InChIKey: IOWVGVILVVPYNF-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 315.34, ALogP 1.19, HBA 3, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccccc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: GDOXUPJKYXJNBW-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 419.45, ALogP 2.74, HBA 3, HBD 1, PSA 66.64, QED 0.76
Compound (SMILES): CC(=O)N1CCCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.Cl
InChIKey: YJHXRLUPMPTABB-BTQNPOSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 357.38, ALogP 1.44, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1)Cc1cc(F)c(F)cc1F
InChIKey: QQCXUNPCOVMAPG-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 463.46, ALogP 2.47, HBA 5, HBD 1, PSA 85.1, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCCC2)c(C)c1
InChIKey: VAJWMCGTGCHONC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 487.6, ALogP 6.32, HBA 3, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCCCC2)c(C)c1
InChIKey: DRZBABLGPAMBFG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.63, ALogP 6.71, HBA 3, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCCCCCC2)c(C)c1
InChIKey: MPLHHHQTYRDVCF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.68, ALogP 7.49, HBA 3, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCC(=O)CC2)c(C)c1
InChIKey: ZUUGDISHVJEEMF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 487.56, ALogP 5.11, HBA 4, HBD 4, PSA 124.6, QED 0.4
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)Nc1ccccc1
InChIKey: OIHLAEIHISDJGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 251.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.19, ALogP 6.86, HBA 4, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@H]([C@@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-PKKHVXKMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1
InChIKey: UKMFNYMKFVWNPN-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 349.42, ALogP 3.76, HBA 5, HBD 1, PSA 70.14, QED 0.6
Compound (SMILES): Cc1ccccc1COc1cc(-n2cnc3ccccc32)sc1C(N)=O
InChIKey: WDCZFVDKEGZRSJ-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 363.44, ALogP 4.07, HBA 5, HBD 1, PSA 70.14, QED 0.58
Compound (SMILES): Cc1cccc(COc2cc(-n3cnc4ccccc43)sc2C(N)=O)c1
InChIKey: UGQFNSQKIGSKJD-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 363.44, ALogP 4.07, HBA 5, HBD 1, PSA 70.14, QED 0.58
Compound (SMILES): Cc1ccc(COc2cc(-n3cnc4ccccc43)sc2C(N)=O)cc1
InChIKey: LGVVNIMZHUYDAQ-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.44, ALogP 4.07, HBA 5, HBD 1, PSA 70.14, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc2ccccc2n1
InChIKey: HDBRBTGPQSFYFE-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 450.42, ALogP 5.46, HBA 4, HBD 2, PSA 83.98, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nccnc2c1
InChIKey: YQNXQORCAFTQPU-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 = 1 nM (pChEMBL 9)
Descriptors: MW 450.42, ALogP 5.46, HBA 4, HBD 2, PSA 83.98, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccncc1
InChIKey: KUQAFPIBXZKZON-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 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): Nc1nc(N(CCN2CCN(c3ccc(F)cc3F)CC2)CC2CC2)cc2nc(-c3ccco3)nn12
InChIKey: UUUUCFGJWJWDEN-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 494.55, ALogP 3.28, HBA 9, HBD 1, PSA 91.96, QED 0.4
Compound (SMILES): COCCOc1ccc(N2CCN(CCN(CC3CC3)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIKey: DKTSTJQGCYJNIY-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 532.65, ALogP 3.03, HBA 11, HBD 1, PSA 110.42, QED 0.27
Compound (SMILES): COCCOc1ccc(N2CCN(CCOc3cc4nc(-c5ccc(Cl)o5)nn4c(N)n3)CC2)cc1
InChIKey: KJQHWCLBOHLQRT-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.99, ALogP 2.85, HBA 11, HBD 1, PSA 116.41, QED 0.32
Compound (SMILES): CN1CCN(CN(C)C(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)CC1
InChIKey: ZHPLZQUODUBTCW-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 450.58, ALogP 2.08, HBA 8, HBD 2, PSA 115.04, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: JRIDLXYLYGFXAV-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.53, ALogP 4.07, HBA 6, HBD 2, PSA 108.56, QED 0.44
Compound (SMILES): Cc1oc([C@H](CCCC2CCCCC2)CC(=O)NO)nc1C(N)=O
InChIKey: LZWSPBRKBXLFSK-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.42, ALogP 2.81, HBA 5, HBD 3, PSA 118.45, QED 0.5
Compound (SMILES): Cc1oc([C@H](CCCC2CCCCC2)CC(=O)NO)nc1C(=O)N(C)C
InChIKey: RZJNBRSBAGXJNV-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 365.47, ALogP 3.41, HBA 5, HBD 2, PSA 95.67, QED 0.54
Compound (SMILES): COc1ccc(C(NC(=O)COc2ccc(NC(C)=O)cc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: PISJWYJSKCMTJD-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 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 505.96, ALogP 4.85, HBA 6, HBD 3, PSA 109.78, QED 0.32
Compound (SMILES): COc1ccc(C(NC(=O)COc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: RNNIXVAWQNHZMR-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 497.38, ALogP 5.85, HBA 5, HBD 2, PSA 80.68, QED 0.34
Compound (SMILES): COc1ccc(C(NC(=O)COc2ccc(Oc3ccccc3)cc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: GDWYSXVODJRTDX-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 541, ALogP 6.68, HBA 6, HBD 2, PSA 89.91, QED 0.22
Compound (SMILES): O=C(COc1cccnc1)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O
InChIKey: NVJZGLURRLARGB-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 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 464.87, ALogP 4.18, HBA 7, HBD 2, PSA 127.48, QED 0.31
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cc(C(C)(C)C)on1
InChIKey: DJEZZMNZUHBGHH-CYVLTUHYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.57, ALogP 4.89, HBA 6, HBD 0, PSA 50.86, QED 0.65
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(F)c2ccccc12
InChIKey: LFYNJSCSZFJKFZ-NMWGTECJSA-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 402.56, ALogP 5.9, HBA 4, HBD 0, PSA 24.83, QED 0.55
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2ccccc12
InChIKey: CZNZAYFZVJFITK-NMWGTECJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 419.02, ALogP 6.41, HBA 4, HBD 0, PSA 24.83, QED 0.5
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(C#N)c2ccccc12
InChIKey: AJDTVHHXNKJGAN-GFMRDNFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 409.58, ALogP 5.63, HBA 5, HBD 0, PSA 48.62, QED 0.57
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: DEELNHPAZIFZKZ-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 429.57, ALogP 5.67, HBA 6, HBD 0, PSA 67.97, QED 0.35
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(F)cc2C1
InChIKey: XGZZOAPITWLKJY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.38, ALogP 3.41, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(F)cc2C1
InChIKey: DSPGFBKVTVUENE-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 424.48, ALogP 3.35, HBA 5, HBD 2, PSA 79.48, QED 0.61
Compound (SMILES): COc1cc(NC(=O)C2COc3ccc(Cl)cc3C2)ccc1-c1cn[nH]c1
InChIKey: AHRBXUXOSXBPRZ-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 383.84, ALogP 3.93, HBA 4, HBD 2, PSA 76.24, QED 0.72
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1
InChIKey: GLFYTVZQZCEWEJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.84, ALogP 3.93, HBA 4, HBD 2, PSA 76.24, QED 0.72
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1
InChIKey: AYNMCJOEQAZMQI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.93, ALogP 3.86, HBA 5, HBD 2, PSA 79.48, QED 0.58
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cccnc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: NZWCOMSBSKSHHN-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.44, ALogP 2.13, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: XQVMZMBEHMLXLF-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 449.47, ALogP 3.23, HBA 4, HBD 1, PSA 75.87, QED 0.69
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: VNANBSBHVVHTGF-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 434.46, ALogP 3.13, HBA 3, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): CN1CCN(C(=O)N2CCCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)CC1.Cl
InChIKey: JKSDLGYWDXHVFT-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.5, ALogP 1.27, HBA 4, HBD 1, PSA 73.12, QED 0.71
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3ccccc3cc2NC(=O)Nc2c(C)cc(C)cc2C)(C(=O)O)CC1
InChIKey: VHBBOCHQPJCAGP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 546.62, ALogP 5.21, HBA 5, HBD 4, PSA 137.07, QED 0.33
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)Cc3ccccc3C2)c(C)c1
InChIKey: XAXCGSHRQAWXRM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 507.59, ALogP 5.76, HBA 3, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCc3ccccc3C2)c(C)c1
InChIKey: ZWWWJKRNSRHDLG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.62, ALogP 6.15, HBA 3, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): COc1ccccc1COc1cc(-n2cnc3ccccc32)sc1C(N)=O
InChIKey: DHVZYFGOAOVOBJ-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 379.44, ALogP 3.77, HBA 6, HBD 1, PSA 79.37, QED 0.55