lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1conc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KJMYFGDZNNIFLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.44, ALogP 4.42, HBA 7, HBD 0, PSA 78.34, QED 0.52
Compound (SMILES): Cc1scnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: HRVCUISAJOBFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cn1nnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZAFFVUHUTAMYCX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.44, ALogP 2.65, HBA 9, HBD 0, PSA 95.91, QED 0.53
Compound (SMILES): Cn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZACQJMKEQBFUDN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.45, ALogP 3.25, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nccs5)nn23)C2CCC4CC2)cc1
InChIKey: OPBKSBGSKKJQAR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nc6ccccc6s5)nn23)C2CCC4CC2)cc1
InChIKey: GZMAYKNZWRXMFO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.54, ALogP 5.73, HBA 7, HBD 0, PSA 65.2, QED 0.36
Compound (SMILES): OCc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: SZDYQTCZTLGXBX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.49, ALogP 4.62, HBA 6, HBD 1, PSA 72.54, QED 0.52
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1C
InChIKey: MFZNONRIQYSLMZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nccc6ccccc56)nn23)C2CCC4CC2)cc1
InChIKey: SSJXJXJUHUAOQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 433.52, ALogP 5.67, HBA 6, HBD 0, PSA 65.2, QED 0.37
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: DKSWXNFPYZCJFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 387.45, ALogP 3.25, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccco5)nn23)C2CCC4CC2)cc1
InChIKey: DDBNDNXQPMWNBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 372.43, ALogP 4.72, HBA 6, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cscn5)nn23)C2CCC4CC2)cc1
InChIKey: NDFKYGUTDGWIHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cc1cc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)sn1
InChIKey: GFJMSLRUMDAFSY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): N#Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KSYVJHGNJMYDIQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 408.47, ALogP 4.39, HBA 7, HBD 0, PSA 88.99, QED 0.5
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccc6ccccc6n5)nn23)C2CCC4CC2)cc1
InChIKey: SGVYZSLDFHARFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.52, ALogP 5.67, HBA 6, HBD 0, PSA 65.2, QED 0.37
Compound (SMILES): CN(C)Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: LIIRYFLHPZDMEC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.56, ALogP 5.19, HBA 6, HBD 0, PSA 55.55, QED 0.41
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cccs5)nn23)C2CCC4CC2)cc1
InChIKey: JOGCXMKFTHLHLR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.5, ALogP 5.19, HBA 6, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CCCn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: BALGGUJCACDSLM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.5, ALogP 4.13, HBA 8, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): COC(=O)c1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: AZIRFKLEFANUIC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.49, ALogP 4.31, HBA 8, HBD 0, PSA 91.5, QED 0.43
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cnc6ccccc6n5)nn23)C2CCC4CC2)cc1
InChIKey: AKDSPRXIQQMVKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.5, ALogP 5.07, HBA 7, HBD 0, PSA 78.09, QED 0.39
Compound (SMILES): Cc1csc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZQWZTGULGCIKLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1noc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: SBEYFGRWTIYTGH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.43, ALogP 3.82, HBA 8, HBD 0, PSA 91.23, QED 0.52
Compound (SMILES): CSOc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: QFNLKRRCJPMHMC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.56, ALogP 5.78, HBA 7, HBD 0, PSA 61.54, QED 0.35
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccsc5)nn23)C2CCC4CC2)cc1
InChIKey: UHMKDOILYUOVOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.5, ALogP 5.19, HBA 6, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CCn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: RZOFEWOHNOOHND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 400.49, ALogP 4.34, HBA 7, HBD 0, PSA 70.13, QED 0.5
Compound (SMILES): Cc1nc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)no1
InChIKey: SHHPYNVQBLHDPA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.43, ALogP 3.82, HBA 8, HBD 0, PSA 91.23, QED 0.52
Compound (SMILES): CCCn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: ZQLPLWRQUVVKJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.5, ALogP 4.13, HBA 8, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): c1ccc(Cn2ccnc2COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: FTBGMXWQYKNAKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.56, ALogP 5.37, HBA 7, HBD 0, PSA 70.13, QED 0.34
Compound (SMILES): Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)s1
InChIKey: DLHLOWZPQSHARU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cn1nnnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KZSDRHSSHPIBAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.44, ALogP 2.65, HBA 9, HBD 0, PSA 95.91, QED 0.53
Compound (SMILES): CCCCCCCNc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCC2
InChIKey: SGQCQXFGSNJUNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.46, ALogP 5.4, HBA 4, HBD 1, PSA 68.06, QED 0.4
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XUHVEOJQELBGLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.9, ALogP 6.15, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIKey: QVGOLNUEBCOLGS-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.7, ALogP 3.28, HBA 8, HBD 6, PSA 149.38, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCCC2)cc1
InChIKey: SMXHVRTWHDVNLR-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.61, ALogP 4.88, HBA 5, HBD 3, PSA 88.69, QED 0.39
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1C12CN3CC1C2C3
InChIKey: RGULZVLKCSFCSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.39, ALogP 1.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1
InChIKey: FXBXWJPMXQHOGD-UVTIVQHFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M1 required to produce half maximal effect
Measurement: ED50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1
InChIKey: KVLGOUWOJOAJTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human acetylcholinesterase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2
InChIKey: UBWZQILFMCCHFE-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit acetylcholinesterase isolated from human erythrocytes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCN2CCCC2)cc1
InChIKey: QYEHSHNAGORASG-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.65, ALogP 4.03, HBA 6, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): Clc1cc(Cl)cc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: XGQNOXOBJWAAST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.35, ALogP 3.8, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): Fc1cc(Cl)cc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: RXACNOPCOXTCRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.9, ALogP 3.29, HBA 5, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: MLDCBJPLHBPJET-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 291.44, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XSQCFMUHCKFSKA-IZVAWUQISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 836.95, ALogP 3.34, HBA 8, HBD 9, PSA 266.7, QED 0.05
Compound (SMILES): CC(Cc1ccc(O)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1
InChIKey: CEYDBBQFSNUMDN-AYFZRRGRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.64, ALogP 3.46, HBA 6, HBD 5, PSA 128.12, QED 0.34
Compound (SMILES): CC(Cc1ccc(Oc2ccccc2)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1
InChIKey: VHOQDNPOIXMPOB-DJZXVRBHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 598.74, ALogP 5.54, HBA 6, HBD 4, PSA 117.12, QED 0.23
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: OKSCENUJYGBZLG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.42, ALogP 2.98, HBA 3, HBD 1, PSA 60.85, QED 0.91
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(C)ccc13)CCCC2
InChIKey: KQKYQZVPBJYHCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.49, ALogP 5.8, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(Cl)c1
InChIKey: OHXHEHNTSIBWMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: FVWGKRAXWKLEHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 310.38, ALogP 4.07, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCN1CCC2CC1c1ccc(OC(=O)NC)cc12
InChIKey: SMRNNJFLKGLSBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human acetylcholinesterase
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 260.34, ALogP 2.66, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1
InChIKey: KDIDQSZYTUIGNY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human acetylcholinesterase
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 302.42, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCn2ccnc2)cc1
InChIKey: FFXFVLXCASZGIZ-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 493.61, ALogP 3.83, HBA 7, HBD 3, PSA 106.51, QED 0.29
Compound (SMILES): Fc1cccc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: SODRRRZUYQZNNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 343.45, ALogP 2.63, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCN(C)CC2)cc1
InChIKey: KSKVIZXIXFRARN-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.65, ALogP 4.03, HBA 6, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-MSOLQXFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity towards kappa opioid receptor using [3H](-)-U-69,593 in guinea pig ileum
Measurement: Ki = 2715 nM (pChEMBL 5.570000171661377)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIKey: LKBUTBMEKXPRLR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 402.54, ALogP 5.15, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: LYXUUEYLJQIAKO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.69, ALogP 6.03, HBA 5, HBD 0, PSA 51.54, QED 0.28
Compound (SMILES): c1ccc2nc3c(cc2c1)CCCC3
InChIKey: RXBYRTSOWREATF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase in mice at the dose of 6.6 mg/kg via intraperitoneal administration
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 183.25, ALogP 3.11, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc2cc(O)ccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RPNVENCCLVKRAM-GTKRZRNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 878, ALogP 4.06, HBA 9, HBD 8, PSA 262.35, QED 0.05
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(C)C2C1
InChIKey: KFWGKECULQNZER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human acetylcholinesterase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 316.45, ALogP 4.22, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCCNc1ccc(OCc2ccccc2)cc1
InChIKey: KALFEJDRRGDYIW-MHZLTWQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.63, ALogP 5.12, HBA 4, HBD 4, PSA 95.25, QED 0.2
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc([N+](=O)[O-])cc1
InChIKey: LLSUVHOZHQEGJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 325.35, ALogP 3.97, HBA 5, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)cc1Cl
InChIKey: MWSDOEQEOIKHRL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCCNc1ccc(OCC2CCCC2)cc1
InChIKey: PNKXLJDDFHZRNW-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.65, ALogP 5.11, HBA 4, HBD 4, PSA 95.25, QED 0.27
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(N(C)C)cc2)cc1)C3
InChIKey: VZQMDJANNYGGGA-XQNSMLJCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 430.59, ALogP 5.1, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C3
InChIKey: BYSMWZCBEVBFDX-KEBDBYFISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: OWBKZJDQODQYJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.57, ALogP 4.28, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): NCCOc1cccc2c1CC(=O)N2
InChIKey: JZOOPCSBOXTVMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 192.22, ALogP 0.52, HBA 3, HBD 2, PSA 64.35, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCCC3)c2)CC1
InChIKey: LAZZWNWLZKNZQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 449.64, ALogP 5.2, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCC3)c2)CC1
InChIKey: XRXBJPTUUYTFJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 407.56, ALogP 4.03, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Fc1ccc(C#CCSc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: DCPILGGEARJJCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.45, ALogP 2.63, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WALQYOULPGRLLM-NDEPHWFRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 487.64, ALogP 5.2, HBA 4, HBD 3, PSA 79.46, QED 0.29
Compound (SMILES): C(#Cc1ccccc1)CSc1nsnc1C12CN3CC1C2C3
InChIKey: YRHXYFPBQSSIPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 325.46, ALogP 2.49, HBA 5, HBD 0, PSA 29.02, QED 0.64
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(I)cc2)cc1)C3
InChIKey: KGJDXAAGCHWOKN-KGENOOAVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.42, ALogP 5.64, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ZWKOTPCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity towards kappa opioid receptor using [3H](-)-U-69,593 in guinea pig ileum
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccc([N+](=O)[O-])cc4)C[C@@H](C/C=C/C(=O)c4ccccc4)O3)c(Cl)c2c1
InChIKey: YVYPHNZEXMXKGA-QKOIFBEVSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 630.13, ALogP 7.2, HBA 10, HBD 0, PSA 112.62, QED 0.05
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccc([N+](=O)[O-])cc4)C[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c(Cl)c2c1
InChIKey: HYHQVZCMHBUAMA-SQJMNOBHSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 630.24
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N(C)C3CCCCC3)c2)CC1
InChIKey: OWAFKUCCSIAXDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 449.64, ALogP 5.2, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CCc1ccc(Cc2cnc(N)nc2N)cc1C(C)C
InChIKey: GWBRWFAQHGJNAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.38, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.9
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1
InChIKey: RNLWFDRAYXSZPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human acetylcholinesterase
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.5, ALogP 5, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)NC3CCCCC3)c2)CC1
InChIKey: QFEOODXDJUNLCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 435.61, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C)cc2)cc1
InChIKey: BMDHIXFGIMLKSR-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 397.52, ALogP 3.38, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: BCHIMBJKORTZTR-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 397.52, ALogP 3.38, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)cc1
InChIKey: CBACKTMMJCDOHA-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 383.49, ALogP 3.07, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)c(Cl)c1
InChIKey: AYVXSTQWLPUGKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C3
InChIKey: ZYHCYMHJNGYMOI-KGENOOAVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 3125 nM (pChEMBL 5.5)
Descriptors: MW 455.52, ALogP 6.05, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-VWPQPMDRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): CCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: QHPIGRYLFNRDAQ-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 411.55, ALogP 3.63, HBA 4, HBD 3, PSA 79.46, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Cc3ccc4ccccc4c3)[nH]n2)cc1OC
InChIKey: MWDDVVWQCWTAJY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.44, ALogP 4.43, HBA 4, HBD 2, PSA 76.24, QED 0.51
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KSEULEJGJDECHB-ACQHGOFLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 838.96, ALogP 3, HBA 9, HBD 7, PSA 255.01, QED 0.05
Compound (SMILES): CC(=O)Oc1ccc2cc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc3ccccc3)C(N)=O)ccc2c1
InChIKey: UFHHKCDGLUBGJY-MFDNGWNGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 920.03, ALogP 4.28, HBA 10, HBD 7, PSA 268.42, QED 0.03
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCC3CCCC3)cc2)cc1
InChIKey: YIEQKSSVMDZCNO-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 481.64, ALogP 4.64, HBA 5, HBD 3, PSA 88.69, QED 0.36
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(OC)cc2)cc1)C3
InChIKey: AMHYXJZDPUGVJV-PXLXIMEGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.55, ALogP 5.04, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: GOIYUNROIAKNAE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 360.5, ALogP 5.01, HBA 2, HBD 1, PSA 28.26, QED 0.65
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(COC(=O)CSc1nnnn1C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: PMPTYOUJFOJQFI-WRYRMAMHSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 475.46, ALogP -2.25, HBA 13, HBD 1, PSA 187.95, QED 0.19
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccc([N+](=O)[O-])cc4)C[C@@H](CO)O3)c(Cl)c2c1
InChIKey: NIGBHMKCIQBGKS-OXJNMPFZSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 515.98, ALogP 4.36, HBA 10, HBD 1, PSA 115.78, QED 0.23
Compound (SMILES): CCCCN(CCCC)C(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: MPYXUZCMIJMANC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.68, ALogP 5.84, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccccc4[N+](=O)[O-])C[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c(Cl)c2c1
InChIKey: BVQARVWGGBGRSW-NBGIEHNGSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 630.24
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](COC(=O)c4ccco4)[C@@H](OC(=O)c4ccco4)[C@H]3OC(=O)c3ccco3)c(Cl)c2c1
InChIKey: RFXHLDFRFCKXCR-FLKHEUMLSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 662.01, ALogP 5.54, HBA 14, HBD 0, PSA 167.49, QED 0.14
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: PWARHDUWOJUADN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.24, ALogP 1.46, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): CCC(C)C1NC(=O)C(NC(=O)c2c3nc4c(C(=O)NC5C(=O)NC(C(C)CC)C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC5C)ccc(C)c4oc-3c(C)c(=O)c2N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O
InChIKey: XLGPRYUFOGVPMM-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of GST-Grb2 Tyrosine kinase SH2 domain binding to [3H]labeled-phosphopeptide (Ac-SpYVNK-NH-C(O)-CH2CH2H3)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1283.49
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: SHFZELZOQAXTFF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 525.14, ALogP 6.3, HBA 6, HBD 1, PSA 51.55, QED 0.28
Compound (SMILES): O=C(c1ccncc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FCFIXKIPVHSFDC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 335.41, ALogP 2.67, HBA 3, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2c1
InChIKey: JNSFETXMWXPRFP-VEVNFNBLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 866.97, ALogP 3.35, HBA 9, HBD 9, PSA 275.93, QED 0.05
Compound (SMILES): C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: XZQRONZZBGMCAL-OKOOVYLRSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 455.4, ALogP -1, HBA 9, HBD 4, PSA 195.81, QED 0.18
Compound (SMILES): CCCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC(N)CC
InChIKey: LRQQXHAERBCTNC-WMCAAGNKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Binding affinity in Cholecystokinin type A receptor binding assay (iv) in mice
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 317.43, ALogP 1.99, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: OISRDGHGSAOFKW-HQMOCYJASA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.47, ALogP 0.47, HBA 9, HBD 3, PSA 171.4, QED 0.22
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: LXDHZRTUYAIKTN-REVAVSARSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.38, ALogP -0.16, HBA 7, HBD 1, PSA 130.94, QED 0.43
Compound (SMILES): Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIKey: APRRQJCCBSJQOQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 319.32, ALogP 0.62, HBA 6, HBD 4, PSA 154.99, QED 0.46
Compound (SMILES): Cc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: HFKXVGCPIICBSU-SFHVURJKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 343.85, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CCc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: XQPXBKQHMJVIHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 228.3, ALogP 1.79, HBA 4, HBD 2, PSA 77.82, QED 0.84
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: XTHNRGZLGVFIMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 378.9, ALogP 4.85, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): O=c1c(-c2ccc(F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: OVYHMFCSGFXUKP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 362.45, ALogP 4.34, HBA 3, HBD 0, PSA 25.24, QED 0.67