lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4nccnn4)sc3c2)c(C)c1
InChIKey: NOZSYSDCEXNMKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.47, ALogP 4.4, HBA 7, HBD 2, PSA 92.69, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(N)n3)sc2c1
InChIKey: UHLYZIUKXJIXGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.9, ALogP 5.23, HBA 6, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): CCCCc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(CCCC)n1
InChIKey: YCHJOPRWSUDIDH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.56, ALogP 5.46, HBA 5, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): CCCCc1nc(Cl)c2n1[C@H](c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CC[C@@H]2N1C(=O)CCC1=O
InChIKey: JRCVIBWLJIQPOI-VXKWHMMOSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.03, ALogP 5.3, HBA 7, HBD 1, PSA 109.66, QED 0.33
Compound (SMILES): CCCCCN1C(=O)N(CCCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: MQXUJTOWJYVUBG-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.67, ALogP 5.05, HBA 3, HBD 2, PSA 64.01, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4cccnc4)sc3c2)c(C)c1
InChIKey: IQHYJPBUMYKVNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 388.5, ALogP 5.61, HBA 5, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4ccccc4)sc3c2)c(C)c1
InChIKey: KEVOJXSQAZFYKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 387.51, ALogP 6.22, HBA 4, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): COc1ccc(OC)c(C(O)CN)c1
InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; value ranges from (1.6 -2.5)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 197.23, ALogP 0.7, HBA 4, HBD 2, PSA 64.71, QED 0.75
Compound (SMILES): C=CCNc1cccnc1/C=N/N=C(/N)S
InChIKey: CTRQQWTUQMYCCQ-VGOFMYFVSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 235.32, ALogP 1.26, HBA 4, HBD 3, PSA 75.66, QED 0.24
Compound (SMILES): CNc1ccc(/C=N/N=C(/N)S)nc1
InChIKey: HATRZKILWMWULA-LFYBBSHMSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 209.28, ALogP 0.7, HBA 4, HBD 3, PSA 75.66, QED 0.3
Compound (SMILES): CCCNc1ccc(/C=N/N=C(/N)S)nc1
InChIKey: QKRCJKBFPOAADI-VGOFMYFVSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.33, ALogP 1.48, HBA 4, HBD 3, PSA 75.66, QED 0.31
Compound (SMILES): O=C1N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(F)cc1
InChIKey: UWMAWECJLCRQTB-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 542.63, ALogP 5.35, HBA 3, HBD 2, PSA 64.01, QED 0.32
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc(CN4CCOCC4)ccn3)sc2c1
InChIKey: DRFVSDPRAAXLDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.02, ALogP 5.48, HBA 7, HBD 2, PSA 79.38, QED 0.37
Compound (SMILES): N/C(S)=N/Nc1ccc(N)c(C=O)n1
InChIKey: UDVMVKMKURVMCN-UHFFFAOYSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 211.25, ALogP 0.05, HBA 5, HBD 4, PSA 106.39, QED 0.19
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC3CC3)c2[nH]1
InChIKey: FCHJDFFKZXBXRA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 502.6, ALogP 0.84, HBA 9, HBD 1, PSA 122.53, QED 0.51
Compound (SMILES): CC(C)CCC1(C(=O)Nc2cc(Cl)ccc2SC(=O)C(C)(C)C)CCCCC1
InChIKey: TURBPAKUUPDMHO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 424.05, ALogP 7.33, HBA 3, HBD 1, PSA 46.17, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: HNNLSZAQRSQVDA-OBWLXNIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity was assessed using competitive binding assay labeled with [3H]DPDPE (6.3 nM) for Opioid receptor delta 1
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 738.89, ALogP -0.73, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): COc1cccc2c1CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: GBKQROVUDBQXSU-RZXYJJLSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human enzyme Coagulation factor X
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4nc[nH]n4)sc3c2)c(C)c1
InChIKey: QMEZDKCRXIPYPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 378.46, ALogP 4.34, HBA 6, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): C=C(C)N1C(=O)N(C(=C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: UGIQVPANQLCVSP-LWSSLDFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 406.53, ALogP 3.74, HBA 3, HBD 2, PSA 64.01, QED 0.77
Compound (SMILES): O=C(Nc1ncccn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ncccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KWIOWBKKSAFPTL-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 748.84, ALogP 5.15, HBA 9, HBD 4, PSA 173.77, QED 0.13
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4nccs4)sc3c2)c(C)c1
InChIKey: SDFWVABCSHGGHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 394.53, ALogP 5.67, HBA 6, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5cccc(C)n5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1
InChIKey: KNPACJDWGFHMIF-RRHZFJGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 774.92, ALogP 6.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5ccc(C)cn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)nc1
InChIKey: NLVWCIHYQHCPFO-RRHZFJGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 774.92, ALogP 6.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): Cc1ccnc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5cc(C)ccn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)c1
InChIKey: VFYUAUUEVXEJCV-RRHZFJGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 774.92, ALogP 6.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): N/C(S)=N/Nc1nc(C=O)ccc1N
InChIKey: BBOGMFAWIKGMBX-UHFFFAOYSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 211.25, ALogP 0.05, HBA 5, HBD 4, PSA 106.39, QED 0.19
Compound (SMILES): NCc1ccc(/C=N/N=C(/N)S)nc1
InChIKey: AJHGKPUNGDQGHG-LFYBBSHMSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 209.28, ALogP 0.12, HBA 4, HBD 3, PSA 89.65, QED 0.29
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21
InChIKey: QQAAOKWECSCQJN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 476.56, ALogP 0.82, HBA 8, HBD 2, PSA 133.39, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2ccc(N)cc2)cc(OC)c1OC
InChIKey: MWXBWYJFAGYFKS-SNAWJCMRSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 285.34, ALogP 3.47, HBA 4, HBD 1, PSA 53.71, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCCc1ccccc1)C(N)=O
InChIKey: YLJYGDFUDXKLEN-CPCREDONSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 718.8, ALogP 3.05, HBA 9, HBD 5, PSA 212.45, QED 0.1
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccc(OCc4ccccc4)cc23)=C1O
InChIKey: FRLQVRFNRRCVIG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.35, ALogP 3.61, HBA 5, HBD 3, PSA 99.62, QED 0.62
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccc(Br)cc23)=C1O
InChIKey: YZOWNKYBEWKCLE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 334.12, ALogP 2.79, HBA 4, HBD 3, PSA 90.39, QED 0.7
Compound (SMILES): C=C(C)CN1C(=O)N(CC(=C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: RVNBWRQFBXXQCM-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 434.58, ALogP 3.82, HBA 3, HBD 2, PSA 64.01, QED 0.62
Compound (SMILES): CC(C)(C)CCN1C(=O)N(CCC(C)(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: VYSKDMAUVBQCBE-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 494.72, ALogP 5.54, HBA 3, HBD 2, PSA 64.01, QED 0.51
Compound (SMILES): CCN(CC)CC.N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: PVPOSUGQHVQKPC-DPRHAXGWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822.3, ALogP 4.79, HBA 8, HBD 8, PSA 229.76, QED 0.03
Compound (SMILES): CC(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: OGHMLYTYDAYJGU-RUKDTIIFSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 806.34, ALogP 8.29, HBA 6, HBD 6, PSA 174.64, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: OVDFWHHAHLPTKG-KRNATZFNSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 864.42, ALogP 9.68, HBA 7, HBD 6, PSA 183.87, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: ZWUSJSVXDLRIGK-DTXPUJKBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 722.74, ALogP 3.68, HBA 7, HBD 6, PSA 214.22, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CC(=O)O)c(O)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: IBWAESIVJOVKIR-DTXPUJKBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 702.76, ALogP 2.83, HBA 8, HBD 7, PSA 234.45, QED 0.11
Compound (SMILES): CCCNc1nc2ccccc2c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1C(=O)O
InChIKey: FAXQYAWLPSPPSM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.61, ALogP 6.39, HBA 6, HBD 2, PSA 92.93, QED 0.26
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4ncc[nH]4)sc3c2)c(C)c1
InChIKey: BWHIXEPFGXAVPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 377.47, ALogP 4.94, HBA 5, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(N(C)C)nc3ccccc23)cc1
InChIKey: CURMEZDKTSBASE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.58, ALogP 5.64, HBA 6, HBD 1, PSA 84.14, QED 0.34
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4c[nH]cn4)sc3c2)c(C)c1
InChIKey: ZODYUFPDGIKTAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 377.47, ALogP 4.94, HBA 5, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NCC4CC4)sc3c2)c(C)c1
InChIKey: ZOJBXCXSYUNBEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 365.5, ALogP 5.3, HBA 4, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: GXAPLVSEUWKRRY-AKSMSUJOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human enzyme Coagulation factor X
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 528.64, ALogP 0.25, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: VQWKJQIMZSXOOI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.61, ALogP 1.08, HBA 9, HBD 1, PSA 122.53, QED 0.51
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(CN4CCOCC4)n3)sc2c1
InChIKey: JLLIWLGVLORBKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.02, ALogP 5.48, HBA 7, HBD 2, PSA 79.38, QED 0.37
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(CN(C)C)n3)sc2c1
InChIKey: WRAFACGJDBYILN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.98, ALogP 5.71, HBA 6, HBD 2, PSA 70.15, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4ccccn4)sc3c2)c(C)c1
InChIKey: CNHFTAAQEDIVBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 388.5, ALogP 5.61, HBA 5, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4cccc(C)n4)sc3c2)c(C)c1
InChIKey: HOOSONNRGCETAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.52, ALogP 5.92, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C1N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(Br)cc1
InChIKey: ICAZGZKNGRQKPM-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 664.44, ALogP 6.59, HBA 3, HBD 2, PSA 64.01, QED 0.22
Compound (SMILES): CCCCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCCCC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: ZBAREFVKRAICLD-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.424 nM (pChEMBL 9.369999885559082)
Descriptors: MW 704.91, ALogP 6.13, HBA 5, HBD 4, PSA 122.21, QED 0.1
Compound (SMILES): CCCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCCC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: LNHVJOYDAOVTNP-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.359 nM (pChEMBL 9.449999809265137)
Descriptors: MW 676.86, ALogP 5.35, HBA 5, HBD 4, PSA 122.21, QED 0.14
Compound (SMILES): Cc1ccc(Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)nc1
InChIKey: VXWFPDLQJXBGTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.52, ALogP 5.92, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): Cc1ccc2[nH]cc(C3=C(O)C(O)=CC(=O)C3=O)c2c1
InChIKey: YPFCLHDBTDQFJF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 269.26, ALogP 2.34, HBA 4, HBD 3, PSA 90.39, QED 0.55
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1cccc(C)c1)CC(=O)NO)C(C)(C)C
InChIKey: PJKBQUWSOBIDMI-VQIMIIECSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.54, ALogP 2.33, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: LOLIBGWHMDKFOE-FSEITFBQSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 848.84, ALogP 5.39, HBA 8, HBD 6, PSA 223.45, QED 0.05
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC2(CCCc3ccccc32)CC1
InChIKey: MULZPIOQULINQG-JWQCQUIFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.638 nM (pChEMBL 9.199999809265137)
Descriptors: MW 516.47, ALogP 4.6, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCCc3ccccc32)CC1
InChIKey: KOIJWARRGDEZPX-JWQCQUIFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.856 nM (pChEMBL 9.069999694824219)
Descriptors: MW 516.47, ALogP 4.6, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): O[C@@H]1CCN(Cc2ccccc2I)C[C@H]1N1CCC2(CCCc3ccccc32)CC1
InChIKey: WVSGZIOZPOCDOF-JWQCQUIFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 516.47, ALogP 4.6, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(NC)nc3ccccc23)cc1
InChIKey: CFKCMOXRJNHAFP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.56, ALogP 5.61, HBA 6, HBD 2, PSA 92.93, QED 0.34
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: GXVFHVRMEQNXBP-GARJMBETSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human enzyme Coagulation factor X
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 480.59, ALogP -0.72, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): Cc1ccnc(Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)c1
InChIKey: UORALWJDAKMZIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.52, ALogP 5.92, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCOCc1ccccc1)CC(=O)NO
InChIKey: MJERYQQJZATKQA-RTWAWAEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.53, ALogP 1.97, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: XIDUWWLBJHWZQK-CHQNGUEUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 704.78, ALogP 3.01, HBA 9, HBD 5, PSA 212.45, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: LLYJTSQEQHRKSW-QXUSSCGESA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 792.89, ALogP 4.62, HBA 9, HBD 5, PSA 212.45, QED 0.08
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(C=Cc3c(Br)cccc32)CC1
InChIKey: GHVUCNXWUFIXCI-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.212 nM (pChEMBL 9.670000076293945)
Descriptors: MW 410.36, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CC1)C(Br)=Cc1ccccc12
InChIKey: QAVMATCJPBGTSO-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 410.36, ALogP 4.3, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(CCCc3ccccc32)CC1
InChIKey: RFCNHGNHAMPZOO-JWQCQUIFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 2.638 nM (pChEMBL 8.579999923706055)
Descriptors: MW 408.56, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): COCCN1C(=O)N(CCOC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: MFPWTYXTECUSIK-LWSSLDFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.56, ALogP 1.96, HBA 5, HBD 2, PSA 82.47, QED 0.59
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2c1
InChIKey: RPZCFPLDPHTRPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.96, ALogP 5.05, HBA 7, HBD 4, PSA 99.17, QED 0.31
Compound (SMILES): C[N+](C)(CCCCCCCCc1ccccc1)CCCCS(=O)(=O)[O-]
InChIKey: QMLRWOFQXSIXIW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat hepatic squalene synthase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.57, ALogP 3.97, HBA 3, HBD 0, PSA 57.2, QED 0.28
Compound (SMILES): Oc1ccc2[nH]cc([C@H]3CC[C@H](CCN4CCN(c5ccccn5)CC4)CC3)c2c1
InChIKey: GQXBPSLBHRQMDR-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 404.56, ALogP 4.75, HBA 4, HBD 2, PSA 55.39, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc([C@H]3CC[C@H](CCN4CCN(c5ccccn5)CC4)CC3)c2c1
InChIKey: YFHRSRHMFPVJQU-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.59, ALogP 5.06, HBA 4, HBD 1, PSA 44.39, QED 0.61
Compound (SMILES): C1=C(c2cccs2)CCN(CC[C@H]2CC[C@H](c3c[nH]c4ccccc43)CC2)C1
InChIKey: LNRNEKDKLOZZSJ-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.6, ALogP 6.68, HBA 2, HBD 1, PSA 19.03, QED 0.51
Compound (SMILES): Cc1ccccc1Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: UFCYUULATUNWPM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.38, ALogP 3.93, HBA 4, HBD 3, PSA 90.39, QED 0.49
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c(Cc4ccccc4)cccc23)=C1O
InChIKey: JXGUBCOORRQLPI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.35, ALogP 3.62, HBA 4, HBD 3, PSA 90.39, QED 0.63
Compound (SMILES): O=C(Nc1ccncc1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccncc4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: QERMHAOACKVOPG-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 746.87, ALogP 6.36, HBA 7, HBD 4, PSA 147.99, QED 0.11
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCc4ccccc4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: IVLGUQXISOUHPG-NLBJKKAISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 772.95, ALogP 6.93, HBA 5, HBD 4, PSA 122.21, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: MGQVKBCOMTVQOO-GNUCVDFRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 459.59, ALogP 6.99, HBA 4, HBD 3, PSA 90.39, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cccnc2)c1
InChIKey: BUXFCBUNWSSKQW-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 562.8, ALogP 7.46, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccncc2)c1
InChIKey: GGVFLXSCFPVLMS-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at rat GnRH receptor by whole cell binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 562.8, ALogP 7.46, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): CN1C(=O)N(C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: AJVZFVAMCBQKPD-ZRNYENFQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.45, ALogP 1.93, HBA 3, HBD 2, PSA 64.01, QED 0.88
Compound (SMILES): CCN1C(=O)N(CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: ITHMKJIOEXGHDG-CZYKHXBRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 382.5, ALogP 2.71, HBA 3, HBD 2, PSA 64.01, QED 0.81
Compound (SMILES): Cc1coc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5nc(C)co5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1
InChIKey: OMUXFMWDWOOQFU-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 754.84, ALogP 6.17, HBA 9, HBD 4, PSA 174.27, QED 0.11
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: CJGRPCBFIYJMOR-WWNGRIQCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 481.39, ALogP 5.99, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Fc1ccc(N2CCN(CC[C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)cc1
InChIKey: YWTJNSVGZBZMGU-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.56, ALogP 5.79, HBA 2, HBD 1, PSA 22.27, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)[nH]c(=O)n(CC(C)C)c2[nH]1
InChIKey: ISAZQINXKTVKTG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 490.59, ALogP 1.07, HBA 8, HBD 2, PSA 133.39, QED 0.51
Compound (SMILES): CCCN(CCC)C1Cc2ccccc2[C@H](O)C1
InChIKey: NYBWBNYARFYGIA-BZSJEYESSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its affinity to Dopamine receptor D1 labelled with [3H]-SCH- 23390 in rat striatal membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.38, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)=CCc1c(Cl)cc(Cl)c2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: FIGXHPJXGJVIHV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.24, ALogP 4.85, HBA 4, HBD 3, PSA 90.39, QED 0.4
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc(N)ncn3)sc2c1
InChIKey: ZAKHQWBHSVESPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.89, ALogP 4.63, HBA 7, HBD 3, PSA 105.82, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: SGETWGXIQQHWOQ-BZFYIXCDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 863.97, ALogP 1.4, HBA 9, HBD 10, PSA 302.29, QED 0.06