lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2n2nnnc12
InChIKey: KEBDTWIJQBZJTD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 468.91, ALogP 3.63, HBA 9, HBD 1, PSA 126.09, QED 0.47
Compound (SMILES): COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2ccccc2n2nnnc12
InChIKey: VYCYQJITXAJCMW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.49, ALogP 2.63, HBA 10, HBD 1, PSA 128.6, QED 0.45
Compound (SMILES): COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(C)ccc2n2nnnc12
InChIKey: OSPYQHKLIVOIGI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 481.52, ALogP 2.94, HBA 10, HBD 1, PSA 128.6, QED 0.44
Compound (SMILES): COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(OC)ccc2n2nnnc12
InChIKey: VMPPAIQZJOHRHV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 497.52, ALogP 2.64, HBA 11, HBD 1, PSA 137.83, QED 0.42
Compound (SMILES): COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2n2nnnc12
InChIKey: ZYYJHCQYLROBNC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 501.93, ALogP 3.28, HBA 10, HBD 1, PSA 128.6, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2ccccc2n2nnnc12
InChIKey: HLJXQHQCDQKSKB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.52, ALogP 3.02, HBA 10, HBD 1, PSA 128.6, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(C)ccc2n2nnnc12
InChIKey: NPGBELHVYUDFLP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 495.54, ALogP 3.33, HBA 10, HBD 1, PSA 128.6, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(OC)ccc2n2nnnc12
InChIKey: MXEAILACTROCRJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.54, ALogP 3.03, HBA 11, HBD 1, PSA 137.83, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2n2nnnc12
InChIKey: NZCFZYLWOZGILT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged recombinant HER2 (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 515.96, ALogP 3.67, HBA 10, HBD 1, PSA 128.6, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccccc2)cc1F
InChIKey: WNPQUCQKSFDNDS-GJZGRUSLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.54, ALogP 3.39, HBA 7, HBD 2, PSA 93.21, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1F
InChIKey: HOGWTQOFGYMNOK-ZFWWWQNUSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.53, ALogP 3.53, HBA 7, HBD 2, PSA 93.21, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-ZFWWWQNUSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-UKRRQHHQSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)cc1F
InChIKey: PMQFDCUYRHLMLM-CHWSQXEVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.52, ALogP 3.67, HBA 7, HBD 2, PSA 93.21, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)c(F)c2)cc1F
InChIKey: VWHRVYJZRBRKQE-CHWSQXEVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.97, ALogP 4.18, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2CCNC[C@@H]2COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1
InChIKey: ZBELRVLBJKOYGL-HZPDHXFCSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.56, ALogP 3.7, HBA 7, HBD 2, PSA 93.21, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCC2(F)CNCCC2c2ccc(F)cc2)cc1F
InChIKey: YKHBPEAAJKQFPN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.52, ALogP 3.62, HBA 7, HBD 2, PSA 93.21, QED 0.48
Compound (SMILES): O=C1C[C@@H](c2ccc(F)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CN1
InChIKey: KPYUGBIVYQHLTI-JSGCOSHPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.51, ALogP 3.05, HBA 7, HBD 2, PSA 110.28, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CCNC[C@H]2c2ccc(F)cc2)cc1F
InChIKey: XSBUZAIFXFCWIN-ZFWWWQNUSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 484.53, ALogP 3.53, HBA 7, HBD 2, PSA 93.21, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CCCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: GTYPKNOGSILUOP-HOCLYGCPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 499.99, ALogP 5.62, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: LDZNFFGWKHAEMM-HOCLYGCPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 515.01, ALogP 4.38, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: LDZNFFGWKHAEMM-GDBMZVCRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.01, ALogP 4.38, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CN(CCF)CC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: LXZJEDQMTJCHFZ-RDJZCZTQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.02, ALogP 4.72, HBA 7, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CN(CC(F)(F)F)CC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OWHQKZMRBOBBBR-HOCLYGCPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 583, ALogP 5.32, HBA 7, HBD 1, PSA 84.42, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OGCZSSQTZGUXFG-ZFWWWQNUSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: VIKCAELOKQWDBV-YJBOKZPZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.95, ALogP 4.73, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: HGVRIBHCYYWMFY-RDJZCZTQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.95, ALogP 3.98, HBA 6, HBD 2, PSA 93.21, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: GUJMFDUXYXYBIE-RDJZCZTQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.95, ALogP 3.98, HBA 6, HBD 2, PSA 93.21, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: JLXFCNWPMMNUMM-YOEHRIQHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.94, ALogP 4.12, HBA 6, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: JLXFCNWPMMNUMM-RHSMWYFYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.94, ALogP 4.12, HBA 6, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1
InChIKey: TYMFFISSODJRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by ADP-Glo kinase assay
Measurement: IC50 = 2728 nM (pChEMBL 5.559999942779541)
Descriptors: MW 419.87, ALogP 3.69, HBA 5, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): N=C(Nc1cccc(COC[C@@H](CN)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: KEUPBLDQGUHFOB-HSZRJFAPSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine substrate
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 519.7, ALogP 5.75, HBA 7, HBD 5, PSA 116.24, QED 0.12
Compound (SMILES): N=C(Nc1cccc(COC[C@H](CN)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: KEUPBLDQGUHFOB-QHCPKHFHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine substrate
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 519.7, ALogP 5.75, HBA 7, HBD 5, PSA 116.24, QED 0.12
Compound (SMILES): N=C(Nc1cccc(COC[C@@H]2C[C@@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-LOSJGSFVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine substrate
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): N=C(Nc1cccc(COC[C@H]2C[C@@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-JWQCQUIFSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine substrate
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): N=C(Nc1cccc(COC[C@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-RPBOFIJWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS using L-arginine substrate
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): N=C(Nc1cccc(COC[C@@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-DQEYMECFSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS using L-arginine substrate
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): N=C(Nc1cccc(O[C@H]2CN[C@H](COCc3cccc(F)c3)C2)c1)c1cccs1
InChIKey: POPRLCURNFTBSQ-PZJWPPBQSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS using L-arginine substrate
Measurement: Ki = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 425.53, ALogP 4.65, HBA 5, HBD 3, PSA 66.37, QED 0.36
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3c(C)n(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: UUVDAWSNWMUOLR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 472.55, ALogP 5.07, HBA 6, HBD 2, PSA 106.22, QED 0.35
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C)c(C)c34)cc2)c1C
InChIKey: BBSQELVBWDFXFL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.55, ALogP 5.07, HBA 6, HBD 2, PSA 106.22, QED 0.35
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4cc(C)c(C)cc34)cc2)c1C
InChIKey: YLVBIMOMDGQUJH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.55, ALogP 5.07, HBA 6, HBD 2, PSA 106.22, QED 0.35
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)OC)c4ccc(C)cc34)cc2)c1C
InChIKey: YKLPWYMECXBZAX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 472.55, ALogP 4.85, HBA 7, HBD 1, PSA 95.22, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N(C)C)c4cc(C)c(C)cc34)cc2)c1C
InChIKey: VUMJXVLBMLBKSZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.62, ALogP 5.08, HBA 6, HBD 1, PSA 89.23, QED 0.34
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(C)cc34)cc2)c1C.Cl
InChIKey: ONBHKLHUYQXFHE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 554.7, ALogP 4.76, HBA 7, HBD 1, PSA 92.47, QED 0.32
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C)cc34)cc2)c1C.Cl
InChIKey: DZMXUEOBHHOQQD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 540.67, ALogP 4.45, HBA 7, HBD 1, PSA 92.47, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N[C@H]4CCNC4)c4ccc(C)cc34)cc2)c1C
InChIKey: JSKVQBWLDKBSQH-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.64, ALogP 4.16, HBA 7, HBD 3, PSA 110.05, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N(C)CCNC)c4ccc(C)cc34)cc2)c1C
InChIKey: BSXBEWQFUIMPMF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 528.66, ALogP 4.36, HBA 7, HBD 2, PSA 101.26, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCN(C)C)c4ccc(C)cc34)cc2)c1C
InChIKey: FVKOJVJLHWEDJS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.66, ALogP 4.36, HBA 7, HBD 2, PSA 101.26, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCN4CCCC4)c4ccc(C)cc34)cc2)c1C
InChIKey: LQVZQNGIKHQFKD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 554.7, ALogP 4.89, HBA 7, HBD 2, PSA 101.26, QED 0.26
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N(C)CCN4CCCC4)c4ccc(C)cc34)cc2)c1C
InChIKey: BADWODUALRLBJL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 568.72, ALogP 5.23, HBA 7, HBD 1, PSA 92.47, QED 0.25
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCn4ccnc4)c4ccc(C)cc34)cc2)c1C
InChIKey: MDGCKRCPNWUDAA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 551.65, ALogP 4.69, HBA 8, HBD 2, PSA 115.84, QED 0.23
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NC(C)CN(C)C)c4ccc(C)cc34)cc2)c1C
InChIKey: UMLQRYMRGSHDNV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 542.68, ALogP 4.75, HBA 7, HBD 2, PSA 101.26, QED 0.27
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NC4CCN(C)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: BNPMHIJZHNZZMT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 554.7, ALogP 4.89, HBA 7, HBD 2, PSA 101.26, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N(C)C4CCN(C)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: RYRZRENMYITGMU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.7, ALogP 4.84, HBA 7, HBD 1, PSA 92.47, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NC4CCCN(C)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: VHCHHMQCTCIXEB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 554.7, ALogP 4.89, HBA 7, HBD 2, PSA 101.26, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N(C)CC4CCCN(C)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: WSZRNNLGVAOXKP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 582.75, ALogP 5.48, HBA 7, HBD 1, PSA 92.47, QED 0.25
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCN(C)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: MAEJHLCDEPWOPH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 554.7, ALogP 4.84, HBA 7, HBD 1, PSA 92.47, QED 0.31
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCC(N)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: GENRFUBUGXWJNT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.67, ALogP 4.63, HBA 7, HBD 2, PSA 115.25, QED 0.32
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCC(NC)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: NRBMBYXILLATME-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 554.7, ALogP 4.89, HBA 7, HBD 2, PSA 101.26, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCC(NC)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: ADOSOODASHKBNS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 540.67, ALogP 4.5, HBA 7, HBD 2, PSA 101.26, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCC(N(C)C)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: RYRBGIXYFZXZMP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 554.7, ALogP 4.84, HBA 7, HBD 1, PSA 92.47, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCC(N)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: FARXMEHYYWMCCY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 540.67, ALogP 4.63, HBA 7, HBD 2, PSA 115.25, QED 0.32
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCC(NC)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: CRMMQEVKRVZKCV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 554.7, ALogP 4.89, HBA 7, HBD 2, PSA 101.26, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCC(N(C)C)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: MQQQMEUUNLSUHC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 568.72, ALogP 5.23, HBA 7, HBD 1, PSA 92.47, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCCC4CN)c4ccc(C)cc34)cc2)c1C
InChIKey: OPMWQKMHURGSRY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 554.7, ALogP 5.02, HBA 7, HBD 2, PSA 115.25, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCCC4CN4CCCC4)c4ccc(C)cc34)cc2)c1C
InChIKey: CCIQVHZGLRYWLM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 608.79, ALogP 6.16, HBA 7, HBD 1, PSA 92.47, QED 0.22
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC5CCNC5C4)c4ccc(C)cc34)cc2)c1C
InChIKey: WGAPCDSWQVWORV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 552.68, ALogP 4.5, HBA 7, HBD 2, PSA 101.26, QED 0.31
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC5CCN(C)C5C4)c4ccc(C)cc34)cc2)c1C
InChIKey: WHTRZVJUZVJLBS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 566.71, ALogP 4.84, HBA 7, HBD 1, PSA 92.47, QED 0.31
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC5CNCC5C4)c4ccc(C)cc34)cc2)c1C
InChIKey: VEUVZWPUAYFUSI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 552.68, ALogP 4.36, HBA 7, HBD 2, PSA 101.26, QED 0.32
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC5CN(C)CC5C4)c4ccc(C)cc34)cc2)c1C
InChIKey: IAAHTPOTCBOKRX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 566.71, ALogP 4.7, HBA 7, HBD 1, PSA 92.47, QED 0.31
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: QHXPIGIAJMEOJE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 554.7, ALogP 4.84, HBA 7, HBD 1, PSA 92.47, QED 0.3
Compound (SMILES): CCCCN1CCN(C(=O)Cn2cc(C(=O)Nc3ccc(-n4ncc(C(=O)CCC)c4C)cc3)c3cc(C)ccc32)CC1
InChIKey: NWJAOIZKZJJXKV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 582.75, ALogP 5.62, HBA 7, HBD 1, PSA 92.47, QED 0.23
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCO)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: KKOKADSYNDTGQS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 570.69, ALogP 3.82, HBA 8, HBD 2, PSA 112.7, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCOC)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: GOVHPJGNBJKNDQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 584.72, ALogP 4.47, HBA 8, HBD 1, PSA 101.7, QED 0.26
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC5CC5)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: BWXLACRVVOIEGS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 580.73, ALogP 5.23, HBA 7, HBD 1, PSA 92.47, QED 0.26
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C5CC5)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: WEIOJAZJELWSIH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 566.71, ALogP 4.99, HBA 7, HBD 1, PSA 92.47, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCCC5C4)c4ccc(C)cc34)cc2)c1C
InChIKey: CSYLHEUBOVRMNX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 566.71, ALogP 4.99, HBA 7, HBD 1, PSA 92.47, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C(C)C)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: GQEOEKDVKQMUMJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 568.72, ALogP 5.23, HBA 7, HBD 1, PSA 92.47, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCNC(C)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: LFFYHIJIYZDTGH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 540.67, ALogP 4.5, HBA 7, HBD 2, PSA 101.26, QED 0.32
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)C(C)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: PGESQWKNQQUBOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 554.7, ALogP 4.84, HBA 7, HBD 1, PSA 92.47, QED 0.31
Compound (SMILES): CN(C)CCn1c(Cc2ccc(Cl)c(Cl)c2)nc2cc(C(F)(F)F)ccc21
InChIKey: GCHBDURRMCNJKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.27, ALogP 5.51, HBA 3, HBD 0, PSA 21.06, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)c(C)c1
InChIKey: ZLSFRTASDHSFNL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 282.39, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1-n1nc(C)c2c1CC(C)(C)CC2=O
InChIKey: YIZANQZQNWTPOP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 302.8, ALogP 4.3, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Cl)c2c1C(=O)CC(C)(C)C2
InChIKey: MXIFDEWABPGBOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.22, ALogP 4.64, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: IXQVTUGHVSDDBK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.12, ALogP 4.86, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: FBBHGPDDCYKEJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.67, ALogP 4.75, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)c(Br)c1
InChIKey: NQJOKWLIXAPJRW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 347.26, ALogP 4.41, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): CC1(C)CC(=O)c2c(C3CC3)nn(-c3ccc(Cl)cc3Cl)c2C1
InChIKey: MXTSGGCTZUXABK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.26, ALogP 5.21, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZHIVKEAQDLRABF-FZFNOLFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 472.71, ALogP 6.19, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCN(C)CC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: UEVINHQDOKZMCM-PCLIKHOPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 442.53, ALogP 3.03, HBA 9, HBD 2, PSA 94.7, QED 0.36
Compound (SMILES): Cc1nn(-c2ccccc2)c(OC2CCCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: NZGOUMAHKNZUIT-MFKUBSTISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 428.5, ALogP 4.6, HBA 8, HBD 2, PSA 97.45, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: WWNUJJQXWCKCJX-LPYMAVHISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.45, ALogP 3.34, HBA 8, HBD 2, PSA 91.46, QED 0.4
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(Cc3ccccc3)c(Cl)c2c1
InChIKey: IGBFRJGBHUMYIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 508.84, ALogP 6.8, HBA 4, HBD 1, PSA 50.94, QED 0.27
Compound (SMILES): OC(c1ccncc1)(c1ccc2nc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2c1)c1cncs1
InChIKey: IHLATMKKENEVMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 512.85, ALogP 6.92, HBA 5, HBD 1, PSA 58.9, QED 0.26
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)c2c1
InChIKey: WHRLSFGQEUBSBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 590.57, ALogP 5.19, HBA 9, HBD 1, PSA 129.23, QED 0.28
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@](O)(c2ccccc2)CC1
InChIKey: JUUXBSSXSLHJHP-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 295.43, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@](O)(CCc2ccccc2)CC1.Cl
InChIKey: SMYCVBFCVBQSTI-WHXBIKBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 323.48, ALogP 4.38, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](OCc2ccccc2)CC1.Cl
InChIKey: VEMHTZKVFHEIDQ-HBUVDCARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.45, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@H](OCc2ccccc2)CC1.Cl
InChIKey: VEMHTZKVFHEIDQ-XKFLBXONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.45, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCc2ccccc2)CC1.Cl.Cl
InChIKey: NBQQDZBPBMNOJF-OPPVHOIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.47, ALogP 4.18, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4CCN(C2=O)[C@@H]13
InChIKey: LTQINICYLGNLHN-IMDACWRGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 382.46, ALogP 2.79, HBA 4, HBD 1, PSA 71.63, QED 0.83
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@@H]4O[C@@]56[C@@H]7C[C@@]4(CN5c4c(OC)cccc4[C@@]64CCN5CC[C@@H]6OCC[C@]6(C7)[C@H]54)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: RZBFPDQKWUWUCK-SFUBKHQQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 716.88, ALogP 4.53, HBA 10, HBD 1, PSA 84.97, QED 0.45