lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](COc1cc(F)cc(F)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: GEMWRCXJLPOQSU-BLNBCHBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 823.96, ALogP 3.52, HBA 10, HBD 7, PSA 221.49, QED 0.1
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)C)cc1
InChIKey: MRZRLAFQWPGOFA-KWFXOABXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 865.95, ALogP 4.02, HBA 10, HBD 5, PSA 209.54, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: AHDGDEFMZAFTKB-UUXVCSEFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 851.93, ALogP 3.94, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: RRSQTXITGNXGOJ-AWMHAVFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 815.95, ALogP 3.66, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: ZZMNDKIJBBWBHI-KWFXOABXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 865.95, ALogP 4.07, HBA 9, HBD 6, PSA 220.54, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: QJQRVBQEIVDUTB-WROLNVFFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 829.97, ALogP 3.8, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: QJQRVBQEIVDUTB-UZMHVHBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 829.97, ALogP 3.8, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): COC(=O)c1cc(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)C)cc(C(=O)OC)c1
InChIKey: MCIILMHPQNXSOC-GANACDCKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 909.96, ALogP 4.13, HBA 12, HBD 5, PSA 235.84, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: XYKCBRCSBVZGIL-YGZSNBDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 881.91, ALogP 3.96, HBA 10, HBD 7, PSA 257.84, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: UIWWGBKSSHAJQP-XGTQTKKKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 895.94, ALogP 4.09, HBA 10, HBD 7, PSA 257.84, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: SUNYNMMLGQLECM-GXSFITMJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 859.96, ALogP 3.82, HBA 10, HBD 7, PSA 257.84, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](COCc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)C(C)C)c1
InChIKey: AHYSZUNTRRMUOZ-HSRBSRBISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 768.81, ALogP 4.47, HBA 8, HBD 6, PSA 211.67, QED 0.09
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](COCc2ccccc2)[C@@H](O)CC(=O)N[C@H](C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)C(C)C)c1
InChIKey: JKLSCCHJYLRBOA-HSRBSRBISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 732.83, ALogP 4.19, HBA 8, HBD 6, PSA 211.67, QED 0.1
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H](COCc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)C(C)C)cc(N(C)S(C)(=O)=O)c1
InChIKey: OGTYIEXTCALADQ-QMOZSOIISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 805.81, ALogP 1.96, HBA 10, HBD 7, PSA 257.84, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CC(=O)NC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: ZSJNKDSKAWTNOG-FWEOMDSASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 658.72, ALogP 3.06, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CC(=O)NCc2ccc(C(=O)O)cc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: DNZHYNGWAQMAQF-ZVMHSHCWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 752.79, ALogP 3.79, HBA 8, HBD 5, PSA 191.44, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CC(=O)NCC(=O)NCc2ccc(C(=O)O)cc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: WYJCIBRLASGGRM-RLDSBJTASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 809.85, ALogP 2.91, HBA 9, HBD 6, PSA 220.54, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: MQPKSUFTZQEZNO-GXSFITMJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 807.92, ALogP 4.24, HBA 8, HBD 5, PSA 183.24, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: AUBIUPWTRGPGHM-TWDTVJDVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 837.9, ALogP 4.26, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cccc(C(=O)N[C@H](C)c2ccccc2)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: OYSPDOPHXQTSCD-VYBYJOSASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 744.79, ALogP 4.54, HBA 7, HBD 6, PSA 183.16, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cccc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: ORHDRAHRSJWSKU-XEVVZDEMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 704.75, ALogP 2.44, HBA 8, HBD 5, PSA 191.44, QED 0.15
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4[nH]nc(-c5ccccc5)c4n3)cc2)CC1
InChIKey: HPOZHFRJHZDSHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CCCCCCc1ccc(CCN)cc1
InChIKey: GPEIEKRQHRLDTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 205.34, ALogP 3.31, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): NCC(c1ccccc1)c1ccc(Br)cc1
InChIKey: UFQBLLHPZKGJGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.18, ALogP 3.54, HBA 1, HBD 1, PSA 26.02, QED 0.91
Compound (SMILES): CCCCCCc1ccc(C(CN)c2ccccc2)cc1
InChIKey: YLFILDZOXRWMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.44, ALogP 4.9, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccc(C(F)(F)F)cc4)[C@@H]3C2)nc2cnccc21
InChIKey: VATWUHJOCAJJQN-SJPCQFCGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.42, ALogP 3.74, HBA 5, HBD 0, PSA 43.18, QED 0.65
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccccc4)[C@@H]3C2)nc2ccncc21
InChIKey: HVFROPAJLZNTBB-SJPCQFCGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 334.42, ALogP 2.73, HBA 5, HBD 0, PSA 43.18, QED 0.72
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4ccc(C(F)(F)F)cc4)[C@@H]3C2)nc2cccnc21
InChIKey: FFCOSPGDDQANBL-SJPCQFCGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.42, ALogP 3.74, HBA 5, HBD 0, PSA 43.18, QED 0.65
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4cccc(Cl)c4)[C@@H]3C2)nc2ncccc21
InChIKey: GOWBAICYKZUMDP-SJPCQFCGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.87, ALogP 3.38, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4cccc(Cl)c4)[C@@H]3C2)nc2cnccc21
InChIKey: CIFLTVMHVNJKRH-SJPCQFCGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.87, ALogP 3.38, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CF)[C@@H]1CCC2=O
InChIKey: AOJSNVYXFKSKGH-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2999.16 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.41, ALogP 4.04, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C(Oc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KMBJGBORVZMBPG-BKCLIDBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1,2-3H]androstenedione as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.51, ALogP 5.49, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCC(N)CN.Cl.Cl
InChIKey: LKISVABMIOJMEF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of Sprague-Dawley rat MGL
Measurement: Ki = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 256.48, ALogP 4.36, HBA 2, HBD 2, PSA 52.04, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\CCCCCC[C@H](N)CN.Cl.Cl
InChIKey: RORIDYPNTSDHHX-FHAJEAJGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of Sprague-Dawley rat MGL
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 282.52, ALogP 4.92, HBA 2, HBD 2, PSA 52.04, QED 0.33
Compound (SMILES): CCCCCCCC/C=C\CCCCCC[C@@H](N)CN.Cl.Cl
InChIKey: RORIDYPNTSDHHX-JTISYIOMSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of Sprague-Dawley rat MGL
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 282.52, ALogP 4.92, HBA 2, HBD 2, PSA 52.04, QED 0.33
Compound (SMILES): CN(C(=O)C1CCC(F)(F)CC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: NVSGAXVEUPIOOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.53, ALogP 3.82, HBA 6, HBD 2, PSA 134.11, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KPWKCQJHMCGNLQ-MGEOPITOSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 4248.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KUHPGAJPCWMMRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: SUOVQWNJZQBPSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.55, ALogP 4.02, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: VNLOMGRFINWFNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.47, ALogP 3.2, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CN(C(=O)/C=C/c1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OJZXMIJRTCOCAJ-ZLBGLQFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 486.61, ALogP 3.5, HBA 5, HBD 2, PSA 73.24, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DSICSIFFXHDWFT-YDYXKFJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 543.49, ALogP 4.33, HBA 5, HBD 2, PSA 73.24, QED 0.59
Compound (SMILES): CN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UXLAXLSTSAUHPI-DHGWECEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 554.61, ALogP 4.52, HBA 5, HBD 2, PSA 73.24, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: USWZFZBUKBVRAS-FFMBPBDISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 554.61, ALogP 4.52, HBA 5, HBD 2, PSA 73.24, QED 0.53
Compound (SMILES): COc1cccc(/C=C/C(=O)N(C)[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: VYHBCZXTNSVBLC-TVOCXUCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 516.64, ALogP 3.51, HBA 6, HBD 2, PSA 82.47, QED 0.57
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC
InChIKey: CBHKWVNFZKJLIS-CGRGJDSMSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(C)=O)C(C)CC
InChIKey: WOYDDTBWSDVBRX-DOYOODFSSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 509.77, ALogP 7.27, HBA 5, HBD 1, PSA 81.7, QED 0.12
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCCN1C=O
InChIKey: GRWXJSVBCXVHND-CQJMVLFOSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.7, ALogP 6.34, HBA 5, HBD 0, PSA 72.91, QED 0.12
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCC(=O)N1
InChIKey: HXMBYVLPFPHKTR-ZJZGAYNASA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.68, ALogP 6, HBA 5, HBD 1, PSA 81.7, QED 0.19
Compound (SMILES): NC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: NFGYCDMEQBZTMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: OGWLBFFDIVAFSR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 421.52, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): Cl.NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: KKUVTOCRJBPIDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 421.52, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): CC(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1
InChIKey: XBGUWPHCZXONHE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 425.49, ALogP 4.39, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): CC(C)NC(=O)c1cn(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1=O
InChIKey: KNTBWHMWKIHMTO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 461.54, ALogP 3.59, HBA 6, HBD 1, PSA 98.13, QED 0.49
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccncc3)c2)c2ncccc2c1=O
InChIKey: RMLOAIHVDWDKRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 382.42, ALogP 3.34, HBA 5, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3cccnc3)c2)c2ncccc2c1=O
InChIKey: BZGQOJQWGPGJSX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 382.42, ALogP 3.34, HBA 5, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): Cc1nc2ccncc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: UEABDGOZLNPBSU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.49, ALogP 3.48, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1nc2cnccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: AWUZLCXWWVAKEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 390.49, ALogP 3.48, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1nc2ncccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LHUNZVQAXSCSBJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 390.49, ALogP 3.48, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1cccc2nc(C)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(=O)c12
InChIKey: LCORHUWUZKGEHY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 403.53, ALogP 4.4, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O
InChIKey: NGASNWUKBBDWEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from SERT in rat cerebral cortex synaptosome membrane
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.54, ALogP 3.82, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CCCC1=O
InChIKey: SKYIZGBNQOMMFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5-HT from human SERT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.52, ALogP 3.06, HBA 5, HBD 0, PSA 56.75, QED 0.56
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCN1C(=O)c2ccccc2C1=O
InChIKey: SDGHUAVDABDNPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5-HT from human SERT
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.51, ALogP 3.43, HBA 5, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: ZFBYBMSLWDHRKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from SERT in rat cerebral cortex synaptosome membrane
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.61, ALogP 4.23, HBA 5, HBD 0, PSA 56.75, QED 0.49
Compound (SMILES): Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CO)ccc23)cc1Cl
InChIKey: NWGABBLZOUJPIL-NSCUHMNNSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.95, ALogP 5.39, HBA 7, HBD 2, PSA 86.76, QED 0.41
Compound (SMILES): Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCO)ccc23)cc1Cl
InChIKey: SBRROLLITZORDY-DUXPYHPUSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.98, ALogP 5.78, HBA 7, HBD 2, PSA 86.76, QED 0.36
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCO
InChIKey: JHSZPNHCJKIYES-HWKANZROSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492, ALogP 5.79, HBA 8, HBD 2, PSA 95.99, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: XXUXXCZCUGIGPP-WLRTZDKTSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.21, ALogP 1.47, HBA 10, HBD 2, PSA 204.25, QED 0.43
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O
InChIKey: DVAYUYCZMIQXLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.57, ALogP 3.77, HBA 6, HBD 2, PSA 110.32, QED 0.57
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O
InChIKey: GJFNMUWEVMCZTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.49, ALogP 2.7, HBA 7, HBD 2, PSA 136.35, QED 0.58
Compound (SMILES): Cc1ccc2c(OCC(C)N3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: NTBBSTMZDUINTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.56, ALogP 4.6, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): Cc1ccc2c(OC(C)CN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: MYQPEMWGPYOTRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.56, ALogP 4.6, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): Cc1ccc2c(OCCN3CC(COc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1
InChIKey: KSOPDOUFXUISHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.48, ALogP 3.26, HBA 6, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): Cc1ccc2c(OCCCN3CC(COc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1
InChIKey: FLDHGZLVJPCEQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.51, ALogP 3.65, HBA 6, HBD 1, PSA 72.92, QED 0.55
Compound (SMILES): Cc1cccc(/C=C/C(=O)N(C)[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: POOFQLQPMSQKAT-TVOCXUCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 500.64, ALogP 3.81, HBA 5, HBD 2, PSA 73.24, QED 0.61
Compound (SMILES): CN(C(=O)/C=C/c1cccc(F)c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: BRCVIAIMZSNCOG-DHGWECEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 504.6, ALogP 3.64, HBA 5, HBD 2, PSA 73.24, QED 0.61
Compound (SMILES): CN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLYCPEOLAKVVFI-DHGWECEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 531.61, ALogP 3.4, HBA 7, HBD 2, PSA 116.38, QED 0.33
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIKey: YJFCVBOCBISACX-KRCBVYEFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.76, ALogP 7.08, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BBLCVDTXBNVQBU-ZYADHFCISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 635.89, ALogP 9.26, HBA 6, HBD 1, PSA 90.93, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(O)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: GKAZPCATGVRFSI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 420.34, ALogP 5.2, HBA 4, HBD 1, PSA 57.84, QED 0.57
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccc(O)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: HFZURTFCXRAFDW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 406.31, ALogP 4.81, HBA 4, HBD 1, PSA 57.84, QED 0.64
Compound (SMILES): CN(C(=O)Cc1c(-c2ccc(O)cc2)nc2c(Cl)cc(Cl)cn12)c1ccccc1
InChIKey: VCWCTWCTLHIDMW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 426.3, ALogP 5.22, HBA 4, HBD 1, PSA 57.84, QED 0.49
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1n[nH]c(N)c1C#N
InChIKey: WDLQTOOHRAJTSJ-YRNVUSSQSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of ATPase activity in human recombinant DDX3 expressed in Escherichia coli by luciferase-based luminescence assay in presence of ATP
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 346.31, ALogP 3.1, HBA 7, HBD 2, PSA 158.56, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: XRIBIYDLZXHJGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 453.53, ALogP 4.6, HBA 3, HBD 2, PSA 57.36, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: XRIBIYDLZXHJGK-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 453.53, ALogP 4.6, HBA 3, HBD 2, PSA 57.36, QED 0.55
Compound (SMILES): COC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: JFVMDYGLVSOAPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 454.52, ALogP 5.02, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cn1
InChIKey: QKSKLWMWPVDYJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 460.52, ALogP 2.74, HBA 7, HBD 1, PSA 111.02, QED 0.49
Compound (SMILES): CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cn1
InChIKey: VKEGWFZBNIKAFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 440.5, ALogP 3.57, HBA 6, HBD 2, PSA 97.11, QED 0.49
Compound (SMILES): CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIKey: GVABMKVKGRIEOY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 456.5, ALogP 2.81, HBA 6, HBD 2, PSA 111.16, QED 0.35
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(C#Cc3cccnc3)c2)c2ncccc2c1=O
InChIKey: JQKSFYBCJSWDGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 406.45, ALogP 3.07, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZWUFGBNOUKQGBR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 457.5, ALogP 5.11, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CN)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VWHDAPLZPAOSHZ-OUIOXYPCSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 592.55, ALogP -5.01, HBA 15, HBD 10, PSA 280.18, QED 0.11
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: AXZSCROULWUEOF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from SERT in rat cerebral cortex synaptosome membrane
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 414.51, ALogP 3.43, HBA 5, HBD 0, PSA 56.75, QED 0.46
Compound (SMILES): Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1
InChIKey: ITMLWGWTDWJSRZ-PXLXIMEGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 384.44, ALogP 4.04, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCCC4)ccc23)cc1Cl
InChIKey: KJIKEFFIRMLEEQ-SNAWJCMRSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 501.06, ALogP 6.5, HBA 7, HBD 1, PSA 69.77, QED 0.31
Compound (SMILES): CN1CCN(C/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: BRMIOYQVOPIYKU-ONEGZZNKSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 530.1, ALogP 5.65, HBA 8, HBD 1, PSA 73.01, QED 0.33
Compound (SMILES): CCN1CCN(C/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: UOBIZDUYULVHIL-SNAWJCMRSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 544.13, ALogP 6.04, HBA 8, HBD 1, PSA 73.01, QED 0.29
Compound (SMILES): CCN(CC)CC/C=C/c1ccc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2c1
InChIKey: WSLGMJCREGOFAH-SOFGYWHQSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 517.1, ALogP 7.13, HBA 7, HBD 1, PSA 69.77, QED 0.24
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N/N=C/c2ccco2)cc1
InChIKey: UTZLHNIXQYJGDE-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.37, ALogP 3.63, HBA 5, HBD 1, PSA 73.06, QED 0.52
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccnc1)n2CCC(N)=O
InChIKey: GWPQJRDWVXCIBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.53, ALogP 3.1, HBA 6, HBD 2, PSA 123.21, QED 0.57
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccco1)n2CCC(N)=O
InChIKey: DTEATKAMUSGFKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.5, ALogP 3.3, HBA 6, HBD 2, PSA 123.46, QED 0.59
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccncc1)n2CCC(N)=O
InChIKey: UOGKOLZEFSRTAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.53, ALogP 3.1, HBA 6, HBD 2, PSA 123.21, QED 0.57
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O
InChIKey: SISCSFVXUVITFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.54, ALogP 3.71, HBA 5, HBD 2, PSA 110.32, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCCN3CC(Oc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1
InChIKey: KBKIOLUGZFJQBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.48, ALogP 3.41, HBA 6, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): Cc1ccc2c(OC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: BSIMRAQOAKLGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 3.92, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Cc1ccc2c(OCC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: HKIASIHBZFIJOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.51, ALogP 4.17, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): Cc1ccc2c(OC3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: GPSNGZQIELJYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 417.51, ALogP 3.96, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): CN(C(=O)/C=C/c1cccs1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CREYUPGJHVPMCU-NUINQRJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 492.64, ALogP 3.56, HBA 6, HBD 2, PSA 73.24, QED 0.62
Compound (SMILES): CN(C(=O)/C=C/c1ccsc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NMVCGSYVHPSFKU-UEZBDDGYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 492.64, ALogP 3.56, HBA 6, HBD 2, PSA 73.24, QED 0.62