lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: COLOFELGEFWPSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
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: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.43, ALogP 3.06, HBA 6, HBD 1, PSA 81.01, QED 0.69
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: Agonist activity at human LXR beta receptor expressed in CHO cells by reporter assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 2166 nM (pChEMBL 5.659999847412109)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 428.44, ALogP 3.47, HBA 5, HBD 1, PSA 71.78, QED 0.67
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 integrase by strand transfer assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 5141 nM (pChEMBL 5.289999961853027)
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 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
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: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 422.46, ALogP 3.53, HBA 5, HBD 1, PSA 79.62, QED 0.64
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: ZYOSSUMBVGPRRB-BVAGGSTKSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
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: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 6266 nM (pChEMBL 5.199999809265137)
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: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 458.87, ALogP 3.71, HBA 6, HBD 1, PSA 81.01, QED 0.64
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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: Agonist activity at human LXR beta receptor expressed in CHO cells by reporter assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
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 strand transfer activity by gel-based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 606.82
Compound (SMILES): CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: YQPAFFIGFWEPLF-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 = 80 nM (pChEMBL 7.099999904632568)
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 = 501.19 nM (pChEMBL 6.300000190734863)
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 = 5.129 nM (pChEMBL 8.289999961853027)
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 = 2511.89 nM (pChEMBL 5.599999904632568)
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 = 75.86 nM (pChEMBL 7.119999885559082)
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 = 398.11 nM (pChEMBL 6.400000095367432)
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 = 186.21 nM (pChEMBL 6.730000019073486)
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 = 104.71 nM (pChEMBL 6.980000019073486)
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 = 1000 nM (pChEMBL 6)
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: 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 = 100 nM (pChEMBL 7)
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: 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 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: 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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.92, ALogP 4.58, HBA 8, HBD 1, PSA 77.97, QED 0.53
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 = 5.495 nM (pChEMBL 8.260000228881836)
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 = 154.88 nM (pChEMBL 6.809999942779541)
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 = 602.56 nM (pChEMBL 6.21999979019165)
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 after 45 mins
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 483.16, ALogP 4.22, HBA 5, HBD 1, PSA 68.12, QED 0.68
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 = 457.09 nM (pChEMBL 6.340000152587891)
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 after 45 mins
Measurement: IC50 = 1334 nM (pChEMBL 5.880000114440918)
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: 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 = 300 nM (pChEMBL 6.519999980926514)
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: 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 = 630 nM (pChEMBL 6.199999809265137)
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: 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 = 100 nM (pChEMBL 7)
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 = 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): CC(C)Oc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12
InChIKey: DVAZOVKPBNZYLL-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.98, ALogP 5.41, HBA 8, HBD 1, PSA 77.97, QED 0.4
Compound (SMILES): C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2
InChIKey: PAXKGQZKOJPPEG-OLZOCXBDSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
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: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOC from human ORL1 receptor expressed in HEK293 cells
Measurement: IC50 = 0.767 nM (pChEMBL 9.119999885559082)
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: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 536.79, ALogP 5.88, HBA 4, HBD 1, PSA 55.89, QED 0.5
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity at mu opioid receptor by GPI/LMMP assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
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 = 5011.87 nM (pChEMBL 5.300000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 540.71, ALogP 3.98, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MEVFKTVEGJUHHI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 380.49, ALogP 3.59, HBA 3, HBD 1, PSA 60.85, QED 0.76
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 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1808 nM (pChEMBL 5.739999771118164)
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 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 2854 nM (pChEMBL 5.539999961853027)
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 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 2433 nM (pChEMBL 5.610000133514404)
Descriptors: MW 354.48, ALogP 4.88, HBA 4, HBD 1, PSA 64.33, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl
InChIKey: BAKBIOFRSIUKMG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
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 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
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 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
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 flop 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): 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 PTPN2
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.24, ALogP 2.75, HBA 6, HBD 4, PSA 150.23, QED 0.44
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 328.44, ALogP 4.28, HBA 4, HBD 1, PSA 66.02, QED 0.85
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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: Inhibition of EGFR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.91, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): CSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: XVQDUFDWJSXDDR-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
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 flop 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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 508.73, ALogP 5.31, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: NFIGPODJIQQYKF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 561.91, ALogP 7, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N[C@@H](C)C(C)C)C4)C3)cc2)cc1
InChIKey: XULKUYYYEVFEGD-ZGOJTZKKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.69, ALogP 4.89, HBA 3, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2nccs2)cc1
InChIKey: GPTAGXQUMBWLOQ-HUUCEWRRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cerebral cortex
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.43, ALogP 3.02, HBA 5, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CN4)cc12
InChIKey: KWXHTGARBNTADQ-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 589.58, ALogP 4.88, HBA 9, HBD 3, PSA 125.68, QED 0.27
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: NOCUEAHMDXYTOU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.39, ALogP 4.49, HBA 3, HBD 1, PSA 66.02, QED 0.77
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(C)cc3)cc2)c(C(=O)O)n1C
InChIKey: MOYFDFLARKLAIW-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 1647 nM (pChEMBL 5.78000020980835)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QOUARJFUWURIGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 580.37, ALogP 7.55, HBA 4, HBD 1, PSA 49.5, QED 0.31
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N[C@@H](C)COC)C4)C3)cc2)cc1
InChIKey: AXCSPVHNCJTTKX-KWTBFXGESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.66, ALogP 3.88, HBA 4, HBD 1, PSA 65.12, QED 0.61
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(C)c3)cc2)c(C(=O)O)n1C
InChIKey: ZYJSCAFPOOVDKY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 2133 nM (pChEMBL 5.670000076293945)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3C)cc2)c(C(=O)O)n1C
InChIKey: VRDVBFUJAXEECX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)OC)c1ccccc1
InChIKey: KNYJKOYEMDLHCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 435.36, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: VCUKKMIXURRDKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCCC5)C4)C3)s2)cc1
InChIKey: LOQGQTGDHJNCMM-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.71, ALogP 4.85, HBA 4, HBD 1, PSA 55.89, QED 0.62
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-MRXNPFEDSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(OC)cc3)cc2)c(C(=O)O)n1C
InChIKey: LCLAOPHWWQRJEX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(OC)c3)cc2)c(C(=O)O)n1C
InChIKey: RTLYHQVKSKQSSZ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)O)c1ccccc1
InChIKey: XBMKRWIORLIFDX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.34, ALogP 4.65, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)NC)c1ccccc1
InChIKey: HYMGUTROAWALBA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.38, ALogP 4.31, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COC)c1ccccc1
InChIKey: RTQPHBRRDAKJST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.38, ALogP 5.21, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCc1ccccc1)c1ccccc1
InChIKey: DHVMIPXODCJNOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 497.48, ALogP 6.78, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3OC)cc2)c(C(=O)O)n1C
InChIKey: BIFLCTAYAWDBGO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AHHXWYOHMGBGIR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 391.36, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)OC)c1ccccc1
InChIKey: KPCMZDDOZHFXBR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.42, ALogP 4.76, HBA 5, HBD 1, PSA 59, QED 0.42
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCCO)c1ccccc1
InChIKey: JALYOEQAGVCURF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 451.41, ALogP 4.58, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12
InChIKey: HSCKUOWMBQOWFF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity to human tPA
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 505.58, ALogP 4.64, HBA 9, HBD 1, PSA 108, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1
InChIKey: MXCAKGCIGZRYGJ-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 359.21, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: IUJVGMXTNWYJCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.8, ALogP 5.72, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BATZVQCOFGOVMF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.85, ALogP 6.64, HBA 4, HBD 1, PSA 49.5, QED 0.39
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: OWBWZSMKDNGWIL-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 566.77, ALogP 5.09, HBA 6, HBD 1, PSA 74.35, QED 0.55
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)O)c1ccccc1
InChIKey: JEJWNQZGLAXVKT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 465.39, ALogP 4.67, HBA 4, HBD 2, PSA 70, QED 0.53
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC)C4)C3)s2)cc1
InChIKey: SZQMWBHNRRWIFS-UXHICEINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.61, ALogP 3.54, HBA 4, HBD 1, PSA 55.89, QED 0.77
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 319.45, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: LFQPHKTUDTUJEA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 333.48, ALogP 2.66, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-YJNKXOJESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]beta-CIT from DAT in rat caudate homogenate
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12
InChIKey: POCPCDOLJIBGGA-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 547.62, ALogP 4.15, HBA 10, HBD 2, PSA 128.23, QED 0.33