lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C=C(\CCCCC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: UBCAIVYRVUIDHP-JDXLOGDQSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.7, ALogP 9.58, HBA 1, HBD 1, PSA 12.03, QED 0.32
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(I)cc3)CCC[C@@H]2C1
InChIKey: MMTJVNVOMHFWGP-GJZUVCINSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.45, ALogP 8.07, HBA 1, HBD 1, PSA 12.03, QED 0.29
Compound (SMILES): O=C(O)c1ccc(COc2ccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)cc2)cc1
InChIKey: PNGPMNXTYUTTTK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 = 2738 nM (pChEMBL 5.559999942779541)
Descriptors: MW 527.5, ALogP 7.43, HBA 4, HBD 1, PSA 76.49, QED 0.22
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: CLKJPEPFYDJWOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.51, ALogP 1.52, HBA 8, HBD 2, PSA 127.51, QED 0.65
Compound (SMILES): COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: AAOLDQJTTACKSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.45, ALogP 1.55, HBA 8, HBD 2, PSA 127.51, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1
InChIKey: FPVGIMJAYIADNO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 490.43, ALogP 3.81, HBA 7, HBD 1, PSA 90.24, QED 0.58
Compound (SMILES): O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: CGVPZCDKXSGKQA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.41, ALogP 3.47, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3cccc4ccccc34)CCC[C@@H]2C1
InChIKey: OJDPHGUYCGQPCV-VIZCGCQYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 8.62, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): CN(Cc1ccc(CC(=O)O)cc1)c1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIKey: TZRCVICHXMBFCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 540.59, ALogP 7.77, HBA 3, HBD 1, PSA 53.43, QED 0.22
Compound (SMILES): CC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cc(C)cc2C)s1
InChIKey: PDLUGBLZZAJWKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 317.41, ALogP 3.59, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1
InChIKey: DUOCMHSNSNZKRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 3.8, HBA 7, HBD 2, PSA 87.38, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1
InChIKey: GZGRBXHWGKYVRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 387.42, ALogP 2.46, HBA 7, HBD 2, PSA 110.44, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(OC(F)F)cc2o1
InChIKey: SWOGBCMCJSXRTN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.44, ALogP 3.52, HBA 7, HBD 1, PSA 90.24, QED 0.59
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: COLOFELGEFWPSM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 380.42, ALogP 3.33, HBA 4, HBD 1, PSA 62.55, QED 0.75
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c(F)c1
InChIKey: RASPHJGGIPBIMT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.44, ALogP 3.47, HBA 5, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCOc2ccc(CN3C(=O)C(=O)c4cc(S(=O)(=O)N5CCC[C@H]5COc5ccccc5)ccc43)cc2)cc1
InChIKey: RRBOQMCBPIXZCY-MHZLTWQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 690.8, ALogP 4.74, HBA 9, HBD 0, PSA 136.59, QED 0.11
Compound (SMILES): Cc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: SYOMYBAFMYPWKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.09, HBA 7, HBD 2, PSA 87.38, QED 0.63
Compound (SMILES): COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc(F)c(F)c1F
InChIKey: SNANURCXNCBFIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 459.45, ALogP 1.55, HBA 8, HBD 2, PSA 127.51, QED 0.49
Compound (SMILES): CCc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
InChIKey: DOYKZJFYZSSDTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.49, ALogP 3.48, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: HHCYCBKPWYJVEB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 424.43, ALogP 3.06, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): CCCCC(C)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: XQYQZKJQEBBBBS-PJISVWDJSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.56, ALogP 7.32, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: YAKODSHNCZYDPB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.53, ALogP 7.36, HBA 4, HBD 1, PSA 76.49, QED 0.21
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3C)c(N)n2)CC1
InChIKey: KKFAWSRIYBKLKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.45, ALogP 2.63, HBA 7, HBD 2, PSA 110.44, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccccc2o1
InChIKey: IZLJKNPYMLZCPG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.44, ALogP 2.92, HBA 6, HBD 1, PSA 81.01, QED 0.72
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: NKKHUNXEXXFYQF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 428.44, ALogP 3.47, HBA 5, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): CCCCCCCCC(C)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: YDRMRYPPHSNJNC-RVNDPTKZSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.67, ALogP 8.88, HBA 1, HBD 1, PSA 12.03, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: HGXMRTJYNJENOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S/Q148K double mutant
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.37, ALogP 2.55, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C
InChIKey: SMINLRKVPPXJGK-JTQLQIEISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 338.39, ALogP 0.65, HBA 5, HBD 0, PSA 83.99, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: CBUPUJHKQHRYSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.5, ALogP 2.79, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): CCOc1ccccc1C(=O)c1cnc(NC2CCN(C(C)=O)CC2)nc1N
InChIKey: OBDPIVSOXGXWQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 383.45, ALogP 2.11, HBA 7, HBD 2, PSA 110.44, QED 0.74
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Br)cc2o1
InChIKey: YHVMAQQCYJWINX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 485.33, ALogP 3.68, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: UGWKDYRCSUMLFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.41, ALogP 3.65, HBA 6, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): CC(=O)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: ZZCFQOGPJUCWRJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.46, ALogP 3.53, HBA 5, HBD 1, PSA 79.62, QED 0.64
Compound (SMILES): CC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: QRWWNFUBTNWMIM-NQIIRXRSSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 5.51, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: ZYOSSUMBVGPRRB-BVAGGSTKSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.56, ALogP 7.47, HBA 1, HBD 1, PSA 12.03, QED 0.48
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: OKLYWXAJDGCACQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase by strand transfer assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.36, ALogP 2.69, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCNCC2)nc1N
InChIKey: ZJMXSDPJDCXSAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 5841 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.39, ALogP 1.46, HBA 7, HBD 3, PSA 102.16, QED 0.71
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Cl)cc2o1
InChIKey: HJXJZSZXJNHUQH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.88, ALogP 3.57, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2c(Cl)cccc2o1
InChIKey: QBCUHKWADQSBQG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.88, ALogP 3.57, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: MHZCWVOMNJUVMC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.87, ALogP 3.71, HBA 6, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): c1ccc(N[C@@]23CCC[C@@H]2CC(C2CCCCC2)=C3c2ccccc2)cc1
InChIKey: NRKBJKAAJKZJBH-GJZUVCINSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.54, ALogP 7.08, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIKey: LQXYDGHSLQNYCW-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 544.75
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1ccccc1
InChIKey: VLCMRTMCMQJSKM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 377.37, ALogP 6.15, HBA 2, HBD 0, PSA 29.96, QED 0.4
Compound (SMILES): COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: GUIXSTPHOWGGTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 423.47, ALogP 1.27, HBA 8, HBD 2, PSA 127.51, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ITGIJXNVDRVUAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.34, ALogP 2.48, HBA 5, HBD 3, PSA 95.34, QED 0.69
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: ULYGADBUPXIMGK-DEOSSOPVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.82
Compound (SMILES): CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: YQPAFFIGFWEPLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 527.02, ALogP 5.03, HBA 9, HBD 1, PSA 87.2, QED 0.45
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-LSDHHAIUSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CC(C)C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZQCQFIFTSDGLPN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.28, ALogP 4.19, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1
InChIKey: NNSUHZUFQXKNRA-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 469.25, ALogP 3.79, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: NVIVPBQZQYVQSH-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.29, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: NEFOAUFJRACOBK-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: SMDSYGOZDYUQGQ-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 394.25, ALogP 4.01, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: KUIOIHQBUWMGSN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOC4)c23)c1
InChIKey: DWMMULHPJUKYRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.01, ALogP 4.3, HBA 9, HBD 1, PSA 87.2, QED 0.4
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2
InChIKey: FIKSNQFEVFIAAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.97, ALogP 5.33, HBA 9, HBD 1, PSA 96.85, QED 0.33
Compound (SMILES): CN1CCC(Oc2cc(OCCF)cc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1
InChIKey: KCOQHIMIYASHED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.92, ALogP 4.58, HBA 8, HBD 1, PSA 77.97, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: UATCHPJWMZDZFH-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist potency against human urotensin-2-induced contraction of rat aortic ring
Measurement: Kd = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1067.3
Compound (SMILES): C[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RSSKZVHNFBBSSO-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: IQBQBXMCAFMPMR-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 394.25, ALogP 4.35, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NC=O
InChIKey: RVUKPUNERJXZRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 327.81, ALogP 3.19, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1
InChIKey: YSLYDACFBBBZRX-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 483.16, ALogP 4.22, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)c1
InChIKey: UNJMEZAIQIBRQJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.89, ALogP 4.51, HBA 6, HBD 1, PSA 59.51, QED 0.68
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3ccc(OC)c(OC4CCN(C)CC4)c23)c1
InChIKey: IFPJZRSYKZXVBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.92, ALogP 4.52, HBA 7, HBD 1, PSA 68.74, QED 0.62
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-CPFSXVBKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC(=O)NC1C2C=C(C)CC1c1c(nc3cc(Cl)ccc3c1N)C2
InChIKey: SRBWAIWJMGLCDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.84, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): c1cc(Nc2ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2
InChIKey: IWGJMDXPSOGADO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.58, ALogP 4.52, HBA 9, HBD 1, PSA 87.2, QED 0.43
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(N4CCOCC4)c13)OCO2
InChIKey: PQDAMTCPPCKPFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.98, ALogP 4.07, HBA 9, HBD 1, PSA 81.21, QED 0.52
Compound (SMILES): CC(C)COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIKey: CFEJJQZWMZTARJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.98, ALogP 5.26, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: FMZZUVSALPJUJC-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC(C)Oc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12
InChIKey: DVAZOVKPBNZYLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 484.98, ALogP 5.41, HBA 8, HBD 1, PSA 77.97, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCN1CCOCC1
InChIKey: BIFFYWVZRGCPLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2
InChIKey: PAXKGQZKOJPPEG-OLZOCXBDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 403.44, ALogP 2.91, HBA 8, HBD 2, PSA 96.53, QED 0.47
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: JGXYOLQIFQNEAN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.77, ALogP 5.68, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CCN(Cc1cscn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DBCGQWBJSYJXSD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.35, ALogP 4.48, HBA 4, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-OWHMEISOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]MLA binding to alpha-7 nAChR in rat brain membrane
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-HTNBDEJSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat hippocampal synaptosomes
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: VAARYSWULJUGST-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(Cl)c3F)c1NC2
InChIKey: ZLHZFUUZIUVWJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WBBBVZGQADABSU-RERZDIOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 939.13, ALogP -2.42, HBA 12, HBD 14, PSA 412.97, QED 0.02
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LFOJHJKDMPMMQY-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 577.57, ALogP 3.84, HBA 6, HBD 2, PSA 115.69, QED 0.38
Compound (SMILES): CCN(Cc1cscn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: OSFMRGZJJJLNPN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.79, ALogP 5.14, HBA 4, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): CCN(Cc1ccccn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DKNJQXGMJWCWEW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.32, ALogP 4.42, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: SNEDKHAEXHCVBN-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 536.79, ALogP 5.88, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cc(Cl)ccc3F)c1NC2
InChIKey: WCMSKFSDZXTGKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): O=C(CCNC(=O)C(F)(F)F)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: LBTODCUSAJWMJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.5, ALogP 3.8, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: JFWGDNMHRRUUTG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.57, ALogP 3.44, HBA 3, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WTPXLBTVBOBEDI-JURIQKAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor by MVD assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CCN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FWZYPDLJUKHKNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.32, ALogP 4.42, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): CCN(Cc1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OLIMPPLJAGRECO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.32, ALogP 4.42, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: CDCAONXIZIKXEJ-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 538.76, ALogP 5.32, HBA 5, HBD 1, PSA 65.12, QED 0.54
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WUNPBVOUZWDDSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 540.71, ALogP 3.98, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: GIFRDPGHVDVPRL-CVDCTZTESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 488.65, ALogP 3.81, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(S(C)(=O)=O)c2C#N)cc1
InChIKey: LJUFNIFNORSETG-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.46, ALogP 3.69, HBA 5, HBD 1, PSA 95.23, QED 0.9
Compound (SMILES): CN(C)c1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: OLCMVCLJBGXVTE-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 328.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.33, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(N3CCCC3)c2C#N)cc1
InChIKey: VOLVHVOAIIZMJZ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 354.48, ALogP 4.88, HBA 4, HBD 1, PSA 64.33, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(NCc3ccc(F)c(Cl)c3)c1NC2
InChIKey: UAMSEIYEHHABIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.86, ALogP 4.57, HBA 7, HBD 3, PSA 80.33, QED 0.56
Compound (SMILES): COc1cccc(CNc2ncnc3c2NCc2cc(OC)c(OC)cc2N3)c1
InChIKey: RDWCIHJLPRFOAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.45, ALogP 3.78, HBA 8, HBD 3, PSA 89.56, QED 0.58
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2NCc2cc(OC)c(OC)cc2O3)c1
InChIKey: IGRBIMXHNRBCQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.94, HBA 7, HBD 2, PSA 77.53, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(Br)cc3)c1NC2
InChIKey: JUHZTQQKQKFEMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.27, ALogP 4.72, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl
InChIKey: BAKBIOFRSIUKMG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.74, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: PTRJVLCUGFRMIG-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 313.42, ALogP 4.84, HBA 3, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(C(F)(F)F)c2C#N)cc1
InChIKey: IEKNNRQNPQYALN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.37, ALogP 5.3, HBA 3, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(SC)c(C#N)c1-c1ccc(C(C)(C)C)cc1
InChIKey: ITBKXYIQENUVSN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.52, ALogP 5.48, HBA 5, HBD 0, PSA 50.09, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(NCc3ccccc3)c1NC2
InChIKey: SLYLBACSXAVTAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.42, ALogP 3.78, HBA 7, HBD 3, PSA 80.33, QED 0.64
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)CC(=O)O)cc2)c1Br
InChIKey: UYGDTHQGIZMLJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.24, ALogP 2.75, HBA 6, HBD 4, PSA 150.23, QED 0.44
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCO1
InChIKey: JZPVDDNAUOMUOJ-ORYQWCPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 485.55, ALogP 4.14, HBA 5, HBD 3, PSA 88.69, QED 0.46
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCO1
InChIKey: JZPVDDNAUOMUOJ-NDXORKPFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 485.55, ALogP 4.14, HBA 5, HBD 3, PSA 88.69, QED 0.46
Compound (SMILES): OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: MUUGHUBMRJKYSW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.3, ALogP 5.57, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CSc1c(C#N)c(-c2ccc(C(C)(C)C)cc2)c(C(=O)O)n1C
InChIKey: IOZCLHVNQRARRL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.44, ALogP 4.28, HBA 4, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: CKKMHIDCPGJNCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.63, ALogP 5.49, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: ULLWLUHPSGMYNC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.54, ALogP 4.36, HBA 4, HBD 3, PSA 93.45, QED 0.47
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3cccnc3)cc2)c1Br
InChIKey: PTBNMQSAVVUNTG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.29, ALogP 3.99, HBA 6, HBD 3, PSA 125.82, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1
InChIKey: DIBGTMXGHUALIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.91, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(F)cc3)c1NC2
InChIKey: VXNUNRFSHHUSIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.37, ALogP 4.09, HBA 7, HBD 2, PSA 77.53, QED 0.72
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOC1
InChIKey: KCZCASKMAMEQLV-PGHIUSFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.55, ALogP 3.99, HBA 5, HBD 3, PSA 88.69, QED 0.47
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1
InChIKey: ZWWCAZDZUZLYET-NDXORKPFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 501.55, ALogP 4.36, HBA 6, HBD 3, PSA 97.92, QED 0.44
Compound (SMILES): CSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: XVQDUFDWJSXDDR-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.43, ALogP 4.65, HBA 4, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C#N)csc2C(=O)O)cc1
InChIKey: LXGOZTHYUCARGI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 285.37, ALogP 4.28, HBA 3, HBD 1, PSA 61.09, QED 0.9
Compound (SMILES): CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: KIBPLVVEBAJZRG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.84, ALogP 7.66, HBA 4, HBD 1, PSA 49.5, QED 0.31
Compound (SMILES): CN(C(=O)c1ccc(-c2ccccc2)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: YUTOYRGOUOLGGU-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.73, ALogP 5.31, HBA 4, HBD 1, PSA 55.89, QED 0.6