lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)Nc1ccccc1)C(=O)O)C(=O)O
InChIKey: XNKGBYZPORNNFG-KOLCDFICSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 294.31, ALogP 0.91, HBA 4, HBD 4, PSA 129.72, QED 0.56
Compound (SMILES): CN(C)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: FIIQKOKSTDBCFV-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP -0.64, HBA 4, HBD 3, PSA 120.93, QED 0.55
Compound (SMILES): CCN(CC)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZGOACODHVDVPFP-BDAKNGLRSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 274.32, ALogP 0.14, HBA 4, HBD 3, PSA 120.93, QED 0.55
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)N1CCCCC1)C(=O)O)C(=O)O
InChIKey: SQAQCKBLWJVQAX-ZJUUUORDSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 286.33, ALogP 0.28, HBA 4, HBD 3, PSA 120.93, QED 0.62
Compound (SMILES): CC(C)(C)ONC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZVLQXZKBRAEEDB-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 0.12, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NOCc1ccccc1)C(=O)O)C(=O)O
InChIKey: ZKSKFGAGRKUTPH-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.33, ALogP 0.52, HBA 5, HBD 4, PSA 138.95, QED 0.46
Compound (SMILES): CN(O)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: YWTXUGAXXGHUOR-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 248.24, ALogP -0.88, HBA 5, HBD 4, PSA 141.16, QED 0.34
Compound (SMILES): CCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12
InChIKey: ZXKCYZJGHXORKJ-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.61, ALogP 5.82, HBA 3, HBD 1, PSA 20.2, QED 0.4
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1OC1CCNCC1
InChIKey: HUZCOELURBCGEQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Binding affinity to Plasmodium falciparum NMT using GSNKSKPKDASQRRR-NH2 as substrate after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.33, ALogP 2.74, HBA 5, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1OC1CCNCC1
InChIKey: SJGNCSDGZZSPDL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Binding affinity to Plasmodium falciparum NMT using GSNKSKPKDASQRRR-NH2 as substrate after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 305.4, ALogP 3.21, HBA 5, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C(OCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: KYSZDGRYJADZAK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Binding affinity to Plasmodium falciparum NMT using GSNKSKPKDASQRRR-NH2 as substrate after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.47, ALogP 4.39, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: XKXVKNXNCCZXMQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Binding affinity to Plasmodium falciparum NMT using GSNKSKPKDASQRRR-NH2 as substrate after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 366.49, ALogP 3.96, HBA 4, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): COc1cccc(COC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
InChIKey: GEVWCNOQZDSSIG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Binding affinity to Plasmodium falciparum NMT using GSNKSKPKDASQRRR-NH2 as substrate after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 397.5, ALogP 4.4, HBA 6, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
InChIKey: JIYBBXOIGKTWRF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Binding affinity to Plasmodium falciparum NMT using GSNKSKPKDASQRRR-NH2 as substrate after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.51, ALogP 3.97, HBA 5, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): CCCOC(=O)C1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: PMNMMXASLCMZRP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 3.44, HBA 5, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: HBFCBOSPBCTNOT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.05, HBA 5, HBD 0, PSA 58.97, QED 0.61
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: CYNWXFDDCZREMK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.57, ALogP 5.8, HBA 4, HBD 2, PSA 67.48, QED 0.35
Compound (SMILES): Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: ZGHTVVBYVVYAHB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 R263A mutant (unknown origin) by ITC assay
Measurement: Kd = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 461.59, ALogP 5.85, HBA 4, HBD 2, PSA 67.48, QED 0.27
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: BNTOBHKNATVJRV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 414.53, ALogP 5.44, HBA 4, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: KAVJRUFVDNKWQL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 442.58, ALogP 6.22, HBA 4, HBD 1, PSA 50.69, QED 0.4
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(Sc3ccc(OO)cc3)c3cccc2c13
InChIKey: OHUMWVDIZFUPRC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 478.57, ALogP 6.12, HBA 5, HBD 2, PSA 70.92, QED 0.18
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: RRAOKGXYLVNIAW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.52, ALogP 6.2, HBA 3, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: XWZAPHLZFDMUHL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 R263A mutant (unknown origin) by ITC assay
Measurement: Kd = 19150 nM (pChEMBL 4.71999979019165)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 50.69, QED 0.37
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: UQGNXYDWNJQPQF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.59, ALogP 7.03, HBA 3, HBD 1, PSA 50.69, QED 0.28
Compound (SMILES): CC(C)NC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: CWXANDBCNUZYRJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.49, ALogP 3.45, HBA 4, HBD 1, PSA 44.7, QED 0.91
Compound (SMILES): O=C1N=C2C(=C1NCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13
InChIKey: MMWKBXDPQOBTNO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.53, ALogP 4.24, HBA 4, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): O=C1N=C2C(=C1NCCCCCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13
InChIKey: AOBCRGFVAZHASJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.64, ALogP 5.45, HBA 4, HBD 1, PSA 44.7, QED 0.45
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: VWXKRYCZXIHSPX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.51, ALogP 3.84, HBA 4, HBD 1, PSA 44.7, QED 0.8
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: WIAHPNNINQUXBH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 405.57, ALogP 4.62, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13
InChIKey: UIMDYSCARYVYQT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 439.58, ALogP 4.67, HBA 4, HBD 1, PSA 44.7, QED 0.57
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: SGWMAESMAPTEEP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 R263A mutant (unknown origin) by ITC assay
Measurement: Kd = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 399.52, ALogP 5.02, HBA 4, HBD 2, PSA 67.48, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIKey: JKMIKRDROJBJMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.65, ALogP 2.62, HBA 4, HBD 0, PSA 56.51, QED 0.77
Compound (SMILES): CCOC(=O)c1coc2ccccc2c1=O
InChIKey: CFIKEPHTXCZYMW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.97, HBA 4, HBD 0, PSA 56.51, QED 0.72
Compound (SMILES): O=c1c(CO)coc2ccccc12
InChIKey: CCUIZOSFSPCGLS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.17, ALogP 1.29, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCCOC(=O)c1cc(=O)c2ccccc2o1
InChIKey: VKCCONQDMWKUOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 2.36, HBA 4, HBD 0, PSA 56.51, QED 0.76
Compound (SMILES): CCCOC(=O)c1coc2ccccc2c1=O
InChIKey: WICZKLSUSHVKEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 2.36, HBA 4, HBD 0, PSA 56.51, QED 0.76
Compound (SMILES): Cc1ncn(-c2ccc(Oc3ncnc(N4C5CC6CC4CC(C5)N6C(=O)OC(C)(C)C)c3C)c(F)c2)n1
InChIKey: UAOJXKOJGNIAGM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 521.6, ALogP 4.72, HBA 9, HBD 0, PSA 98.5, QED 0.49
Compound (SMILES): Cc1ncccc1Oc1cc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)ncn1
InChIKey: FJNBZVDJJCYAQC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 3.85, HBA 7, HBD 0, PSA 80.68, QED 0.74
Compound (SMILES): Cc1ncccc1Oc1cc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)ncn1
InChIKey: XDURQOCJPFHYSI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 4.09, HBA 7, HBD 0, PSA 80.68, QED 0.74
Compound (SMILES): CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: DOWXMMWWWTZBDA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 437.54, ALogP 4.26, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: AZDUDBIUEWKFGT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.56, ALogP 4.41, HBA 7, HBD 0, PSA 80.68, QED 0.67
Compound (SMILES): CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: CVVUJYYXNRTOHV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.57, ALogP 4.65, HBA 7, HBD 0, PSA 80.68, QED 0.67
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)c1F
InChIKey: XSANSZWOJKRDEN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 3.98, HBA 7, HBD 0, PSA 80.68, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)c1F
InChIKey: WUCDOWYHHGDYTF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 > 3014 nM (pChEMBL 5.520999908447266)
Descriptors: MW 441.51, ALogP 4.23, HBA 7, HBD 0, PSA 80.68, QED 0.71
Compound (SMILES): COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: YGXXZFLKCGZDIF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.52, ALogP 3.71, HBA 8, HBD 0, PSA 89.91, QED 0.7
Compound (SMILES): COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: VGIOZQMDHCDIJC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 451.53, ALogP 3.85, HBA 8, HBD 0, PSA 89.91, QED 0.68
Compound (SMILES): COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: IUALNCAOZRGKHL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 453.54, ALogP 4.1, HBA 8, HBD 0, PSA 89.91, QED 0.68
Compound (SMILES): Cc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: FCMFGXVWZDKFCO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 451.5, ALogP 4.32, HBA 7, HBD 0, PSA 91.58, QED 0.68
Compound (SMILES): Cc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: QLFSWYDWDAUAJV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 465.53, ALogP 4.71, HBA 7, HBD 0, PSA 91.58, QED 0.65
Compound (SMILES): Cc1c(Oc2ccc(-n3ccnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: QVBUMEULLREINA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.55, ALogP 3.89, HBA 9, HBD 0, PSA 98.5, QED 0.55
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: XJVIXQWGMYJCSJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.54, ALogP 3.28, HBA 10, HBD 0, PSA 111.39, QED 0.55
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: UKKQBSXEAZYNQU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.55, ALogP 3.43, HBA 10, HBD 0, PSA 111.39, QED 0.53
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: PIBUAWQVXIVQAS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 518.61, ALogP 4.24, HBA 8, HBD 0, PSA 101.93, QED 0.59
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: NFRPMJYMEAPYRC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.58, ALogP 3.85, HBA 8, HBD 0, PSA 101.93, QED 0.61
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: OZYVKCFYXTTYJW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 516.6, ALogP 3.99, HBA 8, HBD 0, PSA 101.93, QED 0.59
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)C)c1C
InChIKey: ZBUTVWLKBMCCQB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 423.52, ALogP 4.01, HBA 7, HBD 0, PSA 80.68, QED 0.73
Compound (SMILES): CCOC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C
InChIKey: DSWDQJAIWAALIA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 5562 nM (pChEMBL 5.25)
Descriptors: MW 409.49, ALogP 3.62, HBA 7, HBD 0, PSA 80.68, QED 0.76
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)c1C
InChIKey: XQSTTXTWTQUSBJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 435.53, ALogP 4.15, HBA 7, HBD 0, PSA 80.68, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2CCC2)c1C
InChIKey: QXAYQFDXSWMLCM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.53, ALogP 4.15, HBA 7, HBD 0, PSA 80.68, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)c1C
InChIKey: ZPMKGEHDHOXJKW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.54, ALogP 4.4, HBA 7, HBD 0, PSA 80.68, QED 0.7
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OCC(C)C)c1C
InChIKey: URQTXDVCVHDJGR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.54, ALogP 4.26, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CC[C@@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C
InChIKey: CLTOWTVAGYCVSY-RANJNGMFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.54, ALogP 4.4, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CC[C@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C
InChIKey: CLTOWTVAGYCVSY-WMLOPIRWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.54, ALogP 4.4, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CCC2)c1C
InChIKey: KRTBFYXJYSKEBY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.56, ALogP 4.54, HBA 7, HBD 0, PSA 80.68, QED 0.68
Compound (SMILES): O=C(O)Cc1cs/c(=N\C(=O)CS(=O)(=O)Cc2ccc3ccccc3c2)n1O
InChIKey: QNCNQHCDQMPPGD-HNENSFHCSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 1.61, HBA 7, HBD 2, PSA 126.03, QED 0.58
Compound (SMILES): COc1ccccc1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): c1ccc(OCCNCC2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): c1ccc(OCCNC[C@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-DEOSSOPVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DLYCRJBHFXFNNZ-HPBYZVIZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nc(Br)cn1C)N(C)C
InChIKey: BLXVYQSFONFXJI-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.18, ALogP 1.9, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COC(=O)CC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: WPRKQIRWRMVZPA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 > 44500 nM (pChEMBL 4.3520002365112305)
Descriptors: MW 419.44, ALogP 2.06, HBA 7, HBD 2, PSA 120.49, QED 0.36
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: PYWVMKQJDLHKMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2cccnc12
InChIKey: ZQUOAIISQYYMQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: AROYESYOAIFFDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc2ccccc12
InChIKey: HNYKNGYYMXLUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: IJOWGZZHIHYYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 513.88, ALogP 4.69, HBA 5, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1
InChIKey: UNXSKPWKGQDDCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCCN(C)C)c(NC2CCCC2)n1
InChIKey: XRVJAGGPZDYDCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.59, ALogP 3.52, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1
InChIKey: PESSXKPMVDCNQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.46, ALogP 3.38, HBA 7, HBD 4, PSA 94.21, QED 0.47
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: LQMDBOVNAUGROB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 534.54, ALogP 4.5, HBA 7, HBD 3, PSA 85.42, QED 0.46
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCOCC2)CC1
InChIKey: VEUFFUITUAYLDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.41, ALogP 3.94, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CCCCNC2=O)CC1
InChIKey: XGMASFFIBAMSSU-IBGZPJMESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.44, ALogP 3.43, HBA 7, HBD 4, PSA 111.28, QED 0.48
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1C(=O)NC1CCN(C)CC1
InChIKey: DSXGDZUOCYHJFB-HNNXBMFYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.4, ALogP 3.53, HBA 7, HBD 4, PSA 102.41, QED 0.47
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCNCC2)on1
InChIKey: SFMKVXGJJGANQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 419.32, ALogP 4.65, HBA 7, HBD 3, PSA 87.9, QED 0.55
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) in presence of ATP
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1cccnc1
InChIKey: ALEHKALCLNFZHW-IAGOWNOFSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.28, ALogP 3.76, HBA 7, HBD 3, PSA 92.19, QED 0.58
Compound (SMILES): O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1ccc(F)cc1
InChIKey: SILARZJSHLLLPY-QZTJIDSGSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.29, ALogP 4.5, HBA 6, HBD 3, PSA 79.3, QED 0.55
Compound (SMILES): O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1Br
InChIKey: CYYFQJUQUMBOSB-VXGBXAGGSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.09, ALogP 3.46, HBA 6, HBD 3, PSA 79.3, QED 0.7
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCO)c(NC2CCCC2)n1
InChIKey: LXSBESSANKCKCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.5, ALogP 2.56, HBA 7, HBD 4, PSA 108.4, QED 0.45
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)N5CCNCC5)c4)c3)nn2CCCN2CCSCC2)C1
InChIKey: DDJHTMHHXPMIFZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 666.68, ALogP 4.18, HBA 7, HBD 2, PSA 99.73, QED 0.38
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIKey: XAIUZHJQTOFAGT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 760.77, ALogP 6.13, HBA 7, HBD 2, PSA 99.73, QED 0.13
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: NPRCZDOQTUHSCB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 673.71, ALogP 6.42, HBA 6, HBD 2, PSA 79.42, QED 0.2
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: TZUDZPIBLDXFKI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 701.72, ALogP 5.36, HBA 7, HBD 2, PSA 96.49, QED 0.18
Compound (SMILES): C[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(N)=O)C2
InChIKey: GOWDSSOIXLHAHJ-AREMUKBSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 671.67, ALogP 6.09, HBA 6, HBD 2, PSA 88.65, QED 0.21
Compound (SMILES): C[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIKey: JJZJEXQVGRSUNR-AREMUKBSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 699.68, ALogP 5.03, HBA 7, HBD 2, PSA 105.72, QED 0.19
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: QGHYOERHLJYUNO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 687.7, ALogP 6.06, HBA 6, HBD 2, PSA 96.49, QED 0.22
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NCc5cccnc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: IFCUEJZPEUAURM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 654.24, ALogP 4.8, HBA 7, HBD 2, PSA 109.38, QED 0.26
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCCN5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: UCEUFNZZNLVGCO-NDEPHWFRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 646.26, ALogP 3.96, HBA 7, HBD 3, PSA 108.52, QED 0.32
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(COCc5cccnc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: HZCOFZCUIMGIDW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 641.24, ALogP 5.59, HBA 7, HBD 1, PSA 89.51, QED 0.24
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(COCC5CNCCO5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: FYLPLEPPYZYOGQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.26, ALogP 3.98, HBA 8, HBD 2, PSA 97.88, QED 0.34
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NC[C@@H]5CCCN5)c4)c3)nn2CCCN2CCSCC2)C1
InChIKey: SFODVCALLDJFNP-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 680.71, ALogP 4.61, HBA 7, HBD 3, PSA 108.52, QED 0.3
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NCC5CCCNC5)c4)c3)nn2CCCN2CCSCC2)C1
InChIKey: VZLHTLDQRIGSNE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 694.73, ALogP 4.86, HBA 7, HBD 3, PSA 108.52, QED 0.29
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NCCN5CCOCC5)c4)c3)nn2CCCN2CCSCC2)C1
InChIKey: PKLVMMQQVRPJQX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 710.73, ALogP 4.19, HBA 8, HBD 2, PSA 108.96, QED 0.32