lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SDUAWRFBHRAFBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of N-arachidonoyl-dopamine-induced calcium influx by FLIPR assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.4, ALogP 4.17, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(O)c1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1
InChIKey: YTQSFJOJKVZOQU-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 411.89, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)c1cccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: KIIFBGJNZWAPBC-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 411.89, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1F
InChIKey: HJLPBBXICRRIRP-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.88, ALogP 4.84, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIKey: DZTWAOVNNLDWNH-AUWKULLQSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 29660 nM (pChEMBL 4.53000020980835)
Descriptors: MW 362.42, ALogP 2.22, HBA 6, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): COC(=O)c1cccc2c1C(=O)NC2
InChIKey: XWWXOIXNLPEQDH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.19, ALogP 0.72, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(O)c1cccc2c1C(=O)NC2
InChIKey: SONYZPKBPBFLSS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.63, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): COCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: GPFIKCYCCKWZTJ-DTQAZKPQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.47, ALogP 6.54, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COCC(C)NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C
InChIKey: CGGPQQYOXKBDOB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 366.47, ALogP 3.59, HBA 5, HBD 1, PSA 68.52, QED 0.72
Compound (SMILES): Cc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: UGGSFOBFUBTYAP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.51, ALogP 4.64, HBA 5, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): Cc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: YMFJEEDRPNEAGN-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 425.91, ALogP 5, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): COc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: IRWQJEBYCCPYPX-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.91, ALogP 4.7, HBA 5, HBD 3, PSA 88.02, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: KRDKLBROXABSCR-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 469.97, ALogP 5.48, HBA 5, HBD 3, PSA 88.02, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: LRPRUBMGKCLLID-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.94, ALogP 4.65, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3c4ccccc4C[C@H]3O)nn2)cc1
InChIKey: MEWAZRJLRMEJDV-FWGCVNADSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 663.8, ALogP 3.66, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: LYWRTXURSKLWCG-KNTRCKAVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.52, ALogP 7.74, HBA 2, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(F)cc1
InChIKey: MDBIUAHKJNWVHH-WOJGMQOQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.51, ALogP 7.88, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(OC)cc1
InChIKey: YHTKRDZQJNHQQN-XDHOZWIPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 452.55, ALogP 7.75, HBA 3, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(O)cc1
InChIKey: TVYDNXHHJPRCGC-WOJGMQOQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.52, ALogP 7.45, HBA 3, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O)c1ccccc1
InChIKey: AXWCBPMMNBRAME-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.01, ALogP 5.95, HBA 5, HBD 4, PSA 107.89, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: KSUHGFRCLCFQDZ-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.02, ALogP 5.68, HBA 5, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): O=C(O)c1cc(NC(=O)c2ccccc2)cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: JYOYGGGCNFBSLY-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.01, ALogP 5.95, HBA 5, HBD 4, PSA 107.89, QED 0.18
Compound (SMILES): O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)ccc1F
InChIKey: YCOKEYJAJQFCRF-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 396.42, ALogP 3.58, HBA 5, HBD 3, PSA 91.68, QED 0.48
Compound (SMILES): CC(NC(=O)C1(O)CCC(F)(F)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: HOUDLJVCDPVQIU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 498.87, ALogP 3.6, HBA 7, HBD 2, PSA 105.82, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C(=O)O)c1
InChIKey: ODBGJCNTAVPIQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: WFLQKKNSBAQKPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.93, ALogP 4.04, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BUSSTZHQFNNSKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.39, ALogP 4.15, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BZYLNONMQIRLBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.48, ALogP 3.52, HBA 4, HBD 2, PSA 103.78, QED 0.61
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)c2ccccc21
InChIKey: GHPUUPNFOOAKIE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY Y1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.25, ALogP 4.54, HBA 4, HBD 1, PSA 58.22, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3cccc(F)c3)CC2)c(F)c1
InChIKey: BJTJSPZJZKJEOQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.55, ALogP 4.2, HBA 5, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIKey: HKNZTEDDEHCQTQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 426.47, ALogP 2.4, HBA 7, HBD 0, PSA 88.39, QED 0.54
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIKey: GRHQSFQPVYEQRJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.47, ALogP 2.7, HBA 6, HBD 0, PSA 79.16, QED 0.57
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccccc2Cl)CC1
InChIKey: RJISPLJMWXHRML-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.89, ALogP 3.05, HBA 6, HBD 0, PSA 79.16, QED 0.55
Compound (SMILES): Clc1ccccc1-c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: OBSJEGDIGXCUGQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.87, ALogP 5.59, HBA 6, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): Clc1cccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)c1
InChIKey: ZYNRVENAGUBQCM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.87, ALogP 5.59, HBA 6, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): Fc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: NVHFCFINJLHLKY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 389.42, ALogP 5.07, HBA 6, HBD 1, PSA 76.58, QED 0.46
Compound (SMILES): Nc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: GIGAGIKYXUSDHJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.44, ALogP 4.52, HBA 7, HBD 2, PSA 102.6, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: BWURVMSADXYTFO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.42, ALogP 5.95, HBA 6, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): CCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MZRKRGQEXLPPNW-PMERELPUSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 521.65, ALogP 5.68, HBA 5, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): CCCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PKJFMEUKMLOSSK-HKBQPEDESA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 535.68, ALogP 6.07, HBA 5, HBD 0, PSA 36.02, QED 0.25
Compound (SMILES): C=CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VGJPOVXZFZAYNR-PMERELPUSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 519.64, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UVEPXJKVSPAGIJ-DHUJRADRSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 583.72, ALogP 6.51, HBA 5, HBD 0, PSA 36.02, QED 0.17
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against radioligand [3H]SCH-23390 binding to Dopamine receptor D1 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): COC[C@H](O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: DDNDFDDGMCJGHM-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 469.57, ALogP 2.61, HBA 9, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(N6CCNCC6)nn5)cc43)sc2C(=O)N1
InChIKey: AMEKXJGPLKONNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.61, ALogP 2.68, HBA 10, HBD 3, PSA 107.54, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ccc4c(c3)N(c3nc5c(s3)C(=O)NC(C)(C)C5)CCO4)nn2)CC1
InChIKey: SLVOAUDZJJTTLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 506.64, ALogP 3.02, HBA 10, HBD 2, PSA 98.75, QED 0.55
Compound (SMILES): Cc1cc(C)c(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: BMZAQBGIVVRCCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 436.54, ALogP 3.89, HBA 8, HBD 2, PSA 92.27, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UVUGBBNUQBSROH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cRaf/mek/Erk cascade assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.61, ALogP 5.36, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: DMTJDVSGJMJVRQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cRaf/mek/Erk cascade assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 481.6, ALogP 5.52, HBA 6, HBD 2, PSA 83.29, QED 0.39
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: WSZIRDQCNHJKBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VOSXYXQMEFDJMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(CCc3ccc4c(c3)NC(=O)CO4)CC2)c2ccc(C)nc2c1
InChIKey: DHKSBFZUOUSCJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.53, ALogP 3.55, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4cccc5nc(-c6ccccc6)ccc45)CC3)cc2N1
InChIKey: ZSANFFXRVWPAJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 464.57, ALogP 4.6, HBA 5, HBD 1, PSA 57.7, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BUDAGVDXUKCPGF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 504.49, ALogP 4.4, HBA 4, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: DLSHZTPFENINFK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.41, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1
InChIKey: HDDDAEIHJFNBGK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.46, ALogP 4.92, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: FEEXBZJKUGASDW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 442.5, ALogP 4.64, HBA 7, HBD 1, PSA 96.89, QED 0.43
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1
InChIKey: AQXFSOLTNZQWIK-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.62, ALogP 0.83, HBA 9, HBD 2, PSA 152.51, QED 0.4
Compound (SMILES): CC1(CN[C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: YGNQFXKRHBOPDC-CZYKHXBRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 453.54, ALogP 1.59, HBA 6, HBD 6, PSA 130.92, QED 0.25
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: YTFVFLULFAFNTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.51, ALogP 3.58, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): C=CCOc1cccc2oc(=O)ccc12
InChIKey: JYGUAPWLBSTNAB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12
InChIKey: BOSZJNSICHFHMA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARA-CoV-2 Main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc2cc[nH]c12
InChIKey: FDPMNGSSFLFBSI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4nccc5ccccc45)CC3)cc2N1
InChIKey: BPWHCSFECAFTAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2N1
InChIKey: RAKPJSOFWXNMNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): Cc1ncc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: MFXBZHUMNFXYOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 403.49, ALogP 2.63, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZSYIAUXMQLVKIL-BLTCOFLISA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.42, ALogP -0.61, HBA 6, HBD 4, PSA 147.82, QED 0.4
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: PHMPGOJWLISPFK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 399.52, ALogP 2.74, HBA 6, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=S(=O)(CCC(S)CS)c1ccc(Oc2ccccc2)cc1
InChIKey: VALKNOMNTXYCBM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 354.52, ALogP 3.87, HBA 5, HBD 2, PSA 43.37, QED 0.74
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1
InChIKey: VMTJQZUZINLEKC-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.51, ALogP 5.42, HBA 4, HBD 2, PSA 79.29, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@H](C)O)cc1
InChIKey: VMOSDDURWLNMNG-GXFFZTMASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.37, ALogP -0.38, HBA 6, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3c(C)noc3C)CC2)cc1
InChIKey: BBCCMNOZBPHYAJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 461.54, ALogP 2.26, HBA 8, HBD 2, PSA 121.97, QED 0.37
Compound (SMILES): CNCc1ccccc1Sc1ccc(C)cc1NC(=O)c1ccc(F)cc1
InChIKey: SAGAKZDNFJIHDD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR-12935 from human cloned DAT expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.49, ALogP 5.26, HBA 3, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: JAELRPUWEUXJPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCN1C(=O)COc2ccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cc21
InChIKey: HFPMFXUJDFZECD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PRYHARAEUCUVIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1cc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2[nH]1
InChIKey: FXJMAIABWURTRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 390.49, ALogP 3.17, HBA 4, HBD 2, PSA 60.6, QED 0.72
Compound (SMILES): CC1(C)Cc2cccc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)c2O1
InChIKey: SPYRKRZLYSXVFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 407.51, ALogP 3.1, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: YLYRPYGRRKBVPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 393.45, ALogP 4.26, HBA 7, HBD 2, PSA 94.54, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: OLHVMYLPYPPJJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat recombinant adenosine A1 receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 530.57, ALogP 6.46, HBA 7, HBD 3, PSA 109.65, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1
InChIKey: MGXGEFQCJBBKND-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.36, ALogP 4.32, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIKey: ZYMUNTZVOUBQAI-JSAVKQRWSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a chromogenic substrate assessed as inhibition of LPS-iduced procoagulant activity incubated for 1 hr prior to LPS-challenge measured after 5 hr by spectrophotometric analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 334.42, ALogP 4.92, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIKey: CETXDHNPPYXEOF-OZNQKUEASA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 5.52, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: KLJBPOPFORASKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.39, ALogP 4.15, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)O)c1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: VLWDFMZBUNIJCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: VSJKLRGRUBVDOK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1
InChIKey: GEBUDDVQSUDCAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.93, ALogP 3.74, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c1
InChIKey: GLWIPFBFVQOOGK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 426.47, ALogP 2.4, HBA 7, HBD 0, PSA 88.39, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c1
InChIKey: JDEXXQDVENFKPI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.47, ALogP 2.7, HBA 6, HBD 0, PSA 79.16, QED 0.57
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: LMTIBCIPVVPFGB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.89, ALogP 3.05, HBA 6, HBD 0, PSA 79.16, QED 0.55
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FNYCDBJNXBYBCH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.44, ALogP 3.41, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): OCc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: DTTAJUIKFSBXFJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.45, ALogP 4.43, HBA 7, HBD 2, PSA 96.81, QED 0.45
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: NCPSMBVBKJXJPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.45, ALogP 4.03, HBA 7, HBD 2, PSA 119.67, QED 0.45
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: OEQLILQNMUXCHV-XFWGSAIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 343.42, ALogP 1.77, HBA 5, HBD 2, PSA 70, QED 0.86
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SSOXZAQUVINQSA-BTJKTKAUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ccc(CCN3CCOCC3)cn2)ncn1
InChIKey: QKOSSPWEUIPRQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of TEL fused Lyn-mediated proliferation of TEL-Lyn transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 541.06, ALogP 5.53, HBA 9, HBD 2, PSA 93.02, QED 0.27
Compound (SMILES): Cc1nc(Nc2cc(-n3c(Nc4c(C)cccc4Cl)nc4ccccc43)ncn2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZFGRQAXIHZXQBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of TEL fused Lyn-mediated proliferation of TEL-Lyn transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 571.09, ALogP 4.48, HBA 11, HBD 3, PSA 120.15, QED 0.25
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: FVKXOARNHRLXBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.42, ALogP 2.57, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CNc1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIKey: KJPNZAVCWIDJKT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 348.45, ALogP 4.24, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1
InChIKey: CKWQDBSKPNIZBB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.62, ALogP 3.59, HBA 7, HBD 2, PSA 103.17, QED 0.62
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: YGPSKVNTXPFUTN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.59, ALogP 3.2, HBA 7, HBD 2, PSA 103.17, QED 0.67
Compound (SMILES): CNC(=O)c1c(NCCC2CCCC2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: ZEJPZPGMAWZAJD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 400.53, ALogP 2.42, HBA 7, HBD 2, PSA 103.17, QED 0.69
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)C)CC1
InChIKey: QAGVIYYHBWIDBH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.65, ALogP 3.98, HBA 7, HBD 2, PSA 103.17, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1ccc2cc3c(cc21)CCNCC3
InChIKey: CEVYRUFPINJHBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: UFAYJVYELGRGFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cc4c(cc32)CCNCC4)c1
InChIKey: XPTXBBCZWWFNRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 356.45, ALogP 2.58, HBA 5, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccn1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: HQMMZOJQYXBMCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 327.41, ALogP 1.96, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=S(=O)(c1ccsc1)n1ccc2cc3c(cc21)CCNCC3
InChIKey: CZBRRHLYIHWSOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 332.45, ALogP 2.63, HBA 5, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccc2cc(-c3cccc(N(C)C)c3)cc(CCNC(C)=O)c2c1
InChIKey: YRYMDLWIIIPERP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 362.47, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): COc1ccc2cc(-c3ccccc3)cc(CCNC(C)=O)c2c1
InChIKey: YJZBNOXVCJWRGJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 319.4, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(CCO)CC1
InChIKey: PUFJEFSFBMWBSG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.62, ALogP 2.56, HBA 8, HBD 3, PSA 123.4, QED 0.5
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1
InChIKey: JGCPFQZBGQMKLG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.57, ALogP 2.86, HBA 7, HBD 3, PSA 111.96, QED 0.61