lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn4c5c(cccc5c1=O)OCC4c1ccccc1)(C3)C2
InChIKey: ADAWJIUDJGXERN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 468.6, ALogP 5.46, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn(c23)C1c1ccccc1
InChIKey: FXXPMGSAZPNOGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 402.49, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(c23)C1c1ccccc1
InChIKey: RQCZYNKUAQGUIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.57, ALogP 5.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC(c1ccccc1)C2c1ccccc1
InChIKey: ICUZNHDYUBYBGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 6.42, HBA 4, HBD 1, PSA 60.33, QED 0.34
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC5CCCCC5)cn2c34)cc1
InChIKey: MUXBVIPYURGQBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC56CC7CC(CC(C7)C5)C6)cn2c34)cc1
InChIKey: CRXFOCCUNRRJNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 454.57, ALogP 4.99, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): Cc1cc2c3c(c1)c(=O)c(C(=O)NC1CCCCC1)cn3C(c1ccccc1)CO2
InChIKey: LUTFEJUSDOPSHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: XWHZJJKASNBFIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: NKAXUSONPRDKMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.93
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: FKTORJCFBBTXPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): Fc1ccc(Nc2cc(NC3CCCNC3)nc3ccnn23)cc1Cl
InChIKey: DQHGXHGUNOSYSE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.82, ALogP 3.43, HBA 6, HBD 3, PSA 66.28, QED 0.66
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc3ccnn3c(Nc3ccc(F)c(Cl)c3)c2-c2ccccc2)CC1
InChIKey: DVBJHZDVRNGXLE-QAQDUYKDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.95, ALogP 5.61, HBA 6, HBD 3, PSA 80.27, QED 0.37
Compound (SMILES): CCCc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: VOEASXDMGAGUCL-HDJSIYSDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.93, ALogP 4.9, HBA 6, HBD 3, PSA 80.27, QED 0.53
Compound (SMILES): CCc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: KCTYPUKDSRNILF-JOCQHMNTSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.91, ALogP 4.51, HBA 6, HBD 3, PSA 80.27, QED 0.58
Compound (SMILES): Cc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: RVONHYLJCYPGQH-JOCQHMNTSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.88, ALogP 4.26, HBA 6, HBD 3, PSA 80.27, QED 0.62
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3ncc(Br)c3n2)CC1
InChIKey: CYNLHOIMJSFAKV-XYPYZODXSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 453.75, ALogP 4.71, HBA 6, HBD 3, PSA 80.27, QED 0.53
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3ncc(Cl)c3n2)CC1
InChIKey: AOSKHAXBGHJEBD-XYPYZODXSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.3, ALogP 4.6, HBA 6, HBD 3, PSA 80.27, QED 0.59
Compound (SMILES): N#Cc1cnn2c(Nc3ccc(F)c(Cl)c3)cc(N[C@H]3CC[C@H](N)CC3)nc12
InChIKey: NYDFVFWQQZXRJN-JOCQHMNTSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 399.86, ALogP 3.82, HBA 7, HBD 3, PSA 104.06, QED 0.62
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: ZDXQLMBSNKHXCJ-HAQNSBGRSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 374.85, ALogP 3.95, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): CCCCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIKey: OWGWQXYERIAGRG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.64, ALogP 5.02, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): COc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O
InChIKey: XMLGSGMGTMYMQE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.46, ALogP 4.04, HBA 5, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(O)cccc2C(=O)N1CCc1ccccn1
InChIKey: VIYGRMYFKBEEHI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 471.44, ALogP 3.74, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2cccc(F)c2C(=O)N1CCc1ccccn1
InChIKey: KQCXJCSQTNKAHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): COc1cccc2c1C(=O)N(CCc1ccccn1)C2C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: DNOVKLUWPXHIRA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.46, ALogP 4.04, HBA 5, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2cccc(O)c2C(=O)N1CCc1ccccn1
InChIKey: NEGUYMSGZYTTPG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 471.44, ALogP 3.74, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: FLMWTINNGMAPSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 474.41, ALogP 3.57, HBA 5, HBD 1, PSA 84.42, QED 0.53
Compound (SMILES): O=C(NCc1ccc(F)c(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: FRIPQARTFVEBSI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.4, ALogP 3.71, HBA 5, HBD 1, PSA 84.42, QED 0.51
Compound (SMILES): O=C(NCc1ccc(F)c(C(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: MDNRLFQBJXDLAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 476.4, ALogP 3.83, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2cccc(O)c2C(=O)N1CCc1ncc(F)cn1
InChIKey: LPQIVQULTGLWTO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.41, ALogP 3.28, HBA 6, HBD 2, PSA 104.65, QED 0.49
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccncc1
InChIKey: QMUDOESFACZEJE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccc(F)cn1
InChIKey: BTTKDIOGEICZEV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: FROGGFONBYACJB-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 308.42, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: RNVLUWRPULKASN-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 527.7, ALogP 2.94, HBA 10, HBD 3, PSA 129.96, QED 0.31
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CC3)n2)cc1
InChIKey: URLQNGAYIHTGNE-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 604.81, ALogP 5.08, HBA 10, HBD 3, PSA 125.03, QED 0.19
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCC#N)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIKey: LBWXQSGZOWXNEF-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 617.81, ALogP 4.83, HBA 11, HBD 3, PSA 148.82, QED 0.17
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: ZDDSIQGYVHATQX-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 650.78, ALogP 5.62, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: IIXODPXDUIIVAF-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 624.86, ALogP 5.56, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: MZFVSYXTBIQFNO-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 632.84, ALogP 5.76, HBA 11, HBD 3, PSA 125.03, QED 0.11
Compound (SMILES): CNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: JVBGFQFFBPVDIF-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.09, ALogP 4.23, HBA 5, HBD 2, PSA 77.57, QED 0.54
Compound (SMILES): CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: AOXSXQRGGNJIMQ-QGZVFWFLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 508.09, ALogP 4.16, HBA 6, HBD 2, PSA 86.8, QED 0.39
Compound (SMILES): CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1
InChIKey: KDARXVILVONBOM-MRXNPFEDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 528.51, ALogP 4.5, HBA 6, HBD 2, PSA 86.8, QED 0.37
Compound (SMILES): CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NC(C)C)nc2C)CC1
InChIKey: UKQKNLSWCMOIOV-HXUWFJFHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 558.75, ALogP 3.64, HBA 7, HBD 3, PSA 115.9, QED 0.36
Compound (SMILES): CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2Cl)CC1
InChIKey: RMGICGFOXRNYOB-QGZVFWFLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 519.07, ALogP 3.72, HBA 7, HBD 2, PSA 110.59, QED 0.39
Compound (SMILES): COCCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: JEEQEUWCFNPVRU-LJQANCHMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 552.14, ALogP 4.18, HBA 7, HBD 2, PSA 96.03, QED 0.23
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIKey: WVMWTHYWUBAMRF-OAQYLSRUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 612.2, ALogP 5.5, HBA 6, HBD 3, PSA 114.87, QED 0.25
Compound (SMILES): COCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: BUPUWXSDCRZSDH-GOSISDBHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 507.1, ALogP 4.06, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1
InChIKey: ALMMUBAXVULMLF-GOSISDBHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat cells expressing HIV-1 JRFLenv and HIV-1 Tat by beta-galactosidase activity based cell-cell fusion assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.08, ALogP 4.33, HBA 6, HBD 1, PSA 89.33, QED 0.52
Compound (SMILES): C[C@@H](O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: CEDDFIPODUBZLL-OAHLLOKOSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(C(C)(C)O)n4)c32)cc1
InChIKey: YXPNOSBVXAXYFT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 587.62, ALogP 6.13, HBA 8, HBD 2, PSA 121.45, QED 0.29
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(C(C)(C)O)n4)c32)cc1
InChIKey: HIXSHJGNHTVZHI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.3
Compound (SMILES): CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: YCHNUNUYYJFOCT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 599.51, ALogP 5.85, HBA 8, HBD 2, PSA 121.45, QED 0.28
Compound (SMILES): CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: GZDCFEWELSMBGZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 597.52, ALogP 5.43, HBA 9, HBD 2, PSA 130.68, QED 0.28
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-UCCAYHTDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Lineweaver-Burk plot assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-QDDAAPFESA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Lineweaver-Burk plot assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-WNNFBNMLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Lineweaver-Burk plot assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-LVEMJGIGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Lineweaver-Burk plot assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-DUDGHPDOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 by Dixon plot assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCO[C@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZFQRRHXIFUJNNT-NNFXLSMMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Lineweaver-Burk plot assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.42, ALogP -0.09, HBA 6, HBD 5, PSA 116.17, QED 0.38
Compound (SMILES): CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZSWGVOKCOVUZME-LTHXJSSOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Lineweaver-Burk plot assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 431.66, ALogP 2.98, HBA 6, HBD 5, PSA 104.39, QED 0.23
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: LSLSCWLXHGWMDU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 363.43, ALogP 5.43, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CCc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: SJFBPVGDUAXNQJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 377.46, ALogP 5.68, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: NIYUMCSDLCXDFC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 377.46, ALogP 5.74, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: ODIHLEYTPVYAPY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at GPR40 in rat INS-1E cells assessed as receptor activation by dynamic mass redistribution assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.6, ALogP 5.24, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive inhibition of human KDM2A expressed in Escherichia coli using 2-oxoglutarate by enzyme kinetic assay
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): C[N+](C)(C)NC(=O)CCC(=O)O
InChIKey: KROAGZBLPYISKS-UHFFFAOYSA-O
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.21, ALogP -0.41, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CNNC(=O)CCC(=O)O
InChIKey: MKCWLGSYLPUEKY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 146.15, ALogP -0.9, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): NNC(=O)CCC(=O)O
InChIKey: XRMBRQWBOICYRP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 132.12, ALogP -1.16, HBA 3, HBD 3, PSA 92.42, QED 0.26
Compound (SMILES): CN(C)N(C)C(=O)CCC(=O)O
InChIKey: AEZXJPDCQOVSHX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.2, ALogP -0.21, HBA 3, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): CC(C)NC(=O)CCC(=O)O
InChIKey: FZXVBVRIVMJAMV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.18, ALogP 0.38, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CN(C)OC(=O)CCC(=O)O
InChIKey: DHLVDJQBEXVPOQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 161.16, ALogP -0.13, HBA 4, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): CN(C)NC(=O)CCC(=O)NN(C)C
InChIKey: BVHAPSOHXGARKS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP -1.05, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): Cc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: YBVPWURHYFIQDS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 287.25, ALogP 1.84, HBA 3, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): O=CN(O)CCCP(=O)([O-])O.[Na+]
InChIKey: ZZPUYRHMTGOTEU-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIKey: AYSRHUJFCKXTHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.45, ALogP 3.98, HBA 7, HBD 3, PSA 104.21, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIKey: DDKYYGONUSXOMP-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)CC[C@@]3(O)[C@H]1C5
InChIKey: PQBNXKDLKCDZJQ-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 477.52, ALogP 2.44, HBA 7, HBD 3, PSA 125.17, QED 0.34
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC[C@@]3(O)[C@H]1C5
InChIKey: FQGKTZIDXYOEDG-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 516.52, ALogP 3.43, HBA 6, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc4ccccc4c2)CC[C@@]3(O)[C@H]1C5
InChIKey: WNDHDVZPRZERJH-ZHRQHTTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 482.58, ALogP 3.68, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc(-c4ccccc4)cc2)CC[C@@]3(O)[C@H]1C5
InChIKey: RWKVOVJVPRGGEW-RQZMOBKGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 25.79 nM (pChEMBL 7.590000152587891)
Descriptors: MW 508.62, ALogP 4.2, HBA 5, HBD 3, PSA 82.03, QED 0.45
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(C)=O)CC[C@@]3(O)[C@H]1C5
InChIKey: QBLACOWJHXDTQA-GQHLEUQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 370.45, ALogP 1.24, HBA 5, HBD 3, PSA 82.03, QED 0.7
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)CCCCCC)CC[C@@]3(O)[C@H]1C5
InChIKey: DEIYKJORPVFGSX-HFXSLSFNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 9.15 nM (pChEMBL 8.039999961853027)
Descriptors: MW 440.58, ALogP 3.19, HBA 5, HBD 3, PSA 82.03, QED 0.43
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)CCCCCCCCCCCC)CC[C@@]3(O)[C@H]1C5
InChIKey: MIDDSWPZLRVFPC-ZPTMYRRBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 524.75, ALogP 5.53, HBA 5, HBD 3, PSA 82.03, QED 0.22
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): Cc1ccccc1-c1cccc(N2CCNCC2)c1
InChIKey: ZPCWKQFBWBASPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 252.36, ALogP 3.07, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): c1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIKey: MHBONQZDOYFHIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 238.33, ALogP 2.76, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Fc1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIKey: HCWCAEZRJRWHCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.32, ALogP 2.9, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: GJCDKKZASRZMHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIKey: UFVZPBOIBRLDHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 58.41, QED 0.69
Compound (SMILES): c1ccc(-c2cccc(N3CCNCC3)c2)nc1
InChIKey: LFAWTONXNIRJDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 239.32, ALogP 2.16, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): COc1cccc(OC)c1-c1cccc(N2CCNCC2)c1
InChIKey: YXMRXBWDIUXJQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 298.39, ALogP 2.78, HBA 4, HBD 1, PSA 33.73, QED 0.94
Compound (SMILES): O=C(c1cccc2ccccc12)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: NWFGLAPRAYASEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 14.01 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.56, ALogP 5.67, HBA 3, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): O=C(c1cnc2ccccc2n1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: SOVXXZTYMJJWTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 435.53, ALogP 4.46, HBA 5, HBD 0, PSA 62.22, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc3ccccc3c2)c2ccccn2)CC1
InChIKey: ZDHWQNDDDURZGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 466.59, ALogP 4.71, HBA 5, HBD 0, PSA 48.91, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2cccc3ccccc23)c2ccccn2)CC1
InChIKey: SWWAJKICKBHVHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 466.59, ALogP 4.71, HBA 5, HBD 0, PSA 48.91, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2cnc3ccccc3n2)c2ccccn2)CC1
InChIKey: WMHMRZFMWZZEED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 468.56, ALogP 3.5, HBA 7, HBD 0, PSA 74.69, QED 0.41
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: QJFWBEXGRNKZIY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha1B receptor by radioligand binding assay
Measurement: Ki = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: DOJOVBDBXSAJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 16.29 nM (pChEMBL 7.789999961853027)
Descriptors: MW 436.56, ALogP 4.7, HBA 4, HBD 0, PSA 39.68, QED 0.44
Compound (SMILES): O=C(c1cccc2ccccc12)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: DPXHZGTXADEJLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 35.85 nM (pChEMBL 7.449999809265137)
Descriptors: MW 436.56, ALogP 4.7, HBA 4, HBD 0, PSA 39.68, QED 0.44
Compound (SMILES): O=C(c1cnc2ccccc2n1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: INOMEJQJASDKAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 36.19 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.54, ALogP 3.49, HBA 6, HBD 0, PSA 65.46, QED 0.46
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: YUOLKUGHNOWKJF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha1B receptor by radioligand binding assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 389.54, ALogP 4.78, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: NZWVPPWETNVVNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 8.36 nM (pChEMBL 8.079999923706055)
Descriptors: MW 433.56, ALogP 5.67, HBA 3, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): Cc1cccc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)n1
InChIKey: FNGXQPVWYXMHOW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.46, ALogP 4.34, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCCc1ccccn1
InChIKey: GJIRLHHTNZRIPN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 469.46, ALogP 4.43, HBA 4, HBD 1, PSA 71.53, QED 0.53