lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21
InChIKey: IHHWRTZSIPTIAB-PIKADFDJSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.55, ALogP 2.85, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIKey: MMDCSDUKHMRAQD-PIKADFDJSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 461.55, ALogP 2.85, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)N(C)C
InChIKey: ANAIAONRHKYHOR-OBZTUIKSSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475.58, ALogP 3.2, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: MMDCSDUKHMRAQD-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 461.55, ALogP 2.85, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: GBVHHXVDFFODQX-QCSYZSNVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.52, ALogP 2.61, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: BFAXFMGLVFROAN-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 461.55, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: QXQRFIJGKARYPR-ISWURRPUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.52, ALogP 2.59, HBA 4, HBD 2, PSA 92.5, QED 0.74
Compound (SMILES): CC(C)(C)C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: VACJIGVPQNOKFI-QCSYZSNVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.55, ALogP 2.98, HBA 4, HBD 2, PSA 92.5, QED 0.71
Compound (SMILES): CN[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: BDLRFXCGYNTMSB-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 475.58, ALogP 3.24, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: FWGRGOSIHOXGMN-MNAPGUCWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 495.57, ALogP 3.05, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CC(C)N[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: VFERXZCIWTVZIB-SEVLPDGMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.63, ALogP 4.02, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): C[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)nc1
InChIKey: LPCZNZVTHJYCCU-CYBMUJFWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC-6 expressed in baculovirus expression system using acetyl-Gly-Ala-Lys(acetyl)-AMC as substrate after 2 hrs by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.41, ALogP 3.4, HBA 6, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): CCN(CC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)nc1
InChIKey: VOSBDRADKHZBAZ-SNVBAGLBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC-6 expressed in baculovirus expression system using acetyl-Gly-Ala-Lys(acetyl)-AMC as substrate after 2 hrs by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.36, ALogP 2.61, HBA 6, HBD 1, PSA 84.15, QED 0.81
Compound (SMILES): FC(F)(F)c1nc(-c2cnc(NCc3cccnc3)nc2)no1
InChIKey: ALZUIFJAXCAFHL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC-6 expressed in baculovirus expression system using acetyl-Gly-Ala-Lys(acetyl)-AMC as substrate after 2 hrs by fluorescence microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.25, ALogP 2.55, HBA 7, HBD 1, PSA 89.62, QED 0.79
Compound (SMILES): N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(NCCNC(=O)COc5ccc(CCCn6ncc7c6nc(N)n6nc(-c8ccco8)nc76)cc5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: UCABXKXQBWYRSX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor expressed in HEK293 cells by fluorescence polarization assay
Measurement: Kd = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1158.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCCCCNC(=O)CCC4=CC5Cc6c(C)cc(C)n6[B-](F)(F)[N+]5=C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KALGXDIVDLLYAP-BLFUEQJCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells coexpressing cAMP response element assessed as inhibition of agonist-induced response after 1 hr by SPAP reporter gene assay in presence of forskolin
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 768.68
Compound (SMILES): CC(=O)Oc1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SNDNSVZATMUVDI-XPABHHOTSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as 4-nitrophenol release from 4-nitrophenyl alpha-D-glucopyranoside preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 355.34, ALogP -1.82, HBA 8, HBD 5, PSA 145.55, QED 0.31
Compound (SMILES): CC(=O)Oc1cc(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC(C)=O)c1OC(C)=O
InChIKey: TVTKJGGUCHKSEU-IGKNDFSCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate assessed as D-glucose release from substrate preincubated for 15 mins measured after 60 mins
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 471.42, ALogP -1.97, HBA 12, HBD 5, PSA 198.15, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccccc1)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RSQQQCBNBXRKSQ-OVKHREGHSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as 4-nitrophenol release from 4-nitrophenyl alpha-D-glucopyranoside preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.35, ALogP -1.34, HBA 6, HBD 5, PSA 119.25, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: GJNGKKXSDQXPSU-MRFAQVIFSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as 4-nitrophenol release from 4-nitrophenyl alpha-D-glucopyranoside preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 339.34, ALogP -1.64, HBA 7, HBD 6, PSA 139.48, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC(C)=O
InChIKey: ORWGLTVVJUYBTM-OEAFFKCNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Competitive inhibition of rat intestinal sucrase using sucrose as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 439.42, ALogP -1.49, HBA 10, HBD 5, PSA 171.85, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HMCKNCPUDMTPEK-MEBFFEOJSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as 4-nitrophenol release from 4-nitrophenyl alpha-D-glucopyranoside preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 283.32, ALogP -1.38, HBA 6, HBD 5, PSA 102.18, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(CNC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: FHHHHNGDKULFGU-MEBFFEOJSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as 4-nitrophenol release from 4-nitrophenyl alpha-D-glucopyranoside preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.32, ALogP -1.47, HBA 8, HBD 5, PSA 145.32, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C1NC(=S)N2CCCCN12
InChIKey: IGPLHCWYTLSZRG-BQYQJAHWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 304.38, ALogP 2.13, HBA 4, HBD 1, PSA 61.65, QED 0.52
Compound (SMILES): Cc1ccccc1C1NC(=S)N2CCCCN12
InChIKey: MDRSXWJOPJPTMI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 60260 nM (pChEMBL 4.21999979019165)
Descriptors: MW 247.37, ALogP 2.19, HBA 2, HBD 1, PSA 18.51, QED 0.77
Compound (SMILES): Cc1ccc(C2NC(=S)N3CCCCN23)cc1
InChIKey: VTGUDMRESLMOFN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 53230 nM (pChEMBL 4.269999980926514)
Descriptors: MW 247.37, ALogP 2.19, HBA 2, HBD 1, PSA 18.51, QED 0.77
Compound (SMILES): S=C1NC(c2ccccc2Cl)N2CCCCN12
InChIKey: ONQDNJZVYVBJKN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 62970 nM (pChEMBL 4.199999809265137)
Descriptors: MW 267.79, ALogP 2.54, HBA 2, HBD 1, PSA 18.51, QED 0.79
Compound (SMILES): S=C1NC(c2ccc(Cl)cc2)N2CCCCN12
InChIKey: IMEAXYQKJAAMFM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 57590 nM (pChEMBL 4.239999771118164)
Descriptors: MW 267.79, ALogP 2.54, HBA 2, HBD 1, PSA 18.51, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccccc1C1NC(=S)N2CCCCN12
InChIKey: OHVMAIHPAKLGPJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 278.34, ALogP 1.79, HBA 4, HBD 1, PSA 61.65, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(C2NC(=S)N3CCCCN23)c1
InChIKey: NYJAOUVWZVZSQH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 278.34, ALogP 1.79, HBA 4, HBD 1, PSA 61.65, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(C2NC(=S)N3CCCCN23)cc1
InChIKey: ZOAUPMWEKFNSLB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 278.34, ALogP 1.79, HBA 4, HBD 1, PSA 61.65, QED 0.51
Compound (SMILES): Oc1ccccc1C1NC(=S)N2CCCCN12
InChIKey: LIRSYJSBUZPLQU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 70030 nM (pChEMBL 4.159999847412109)
Descriptors: MW 249.34, ALogP 1.59, HBA 3, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): S=C1NC(c2cccc(Oc3ccccc3)c2)N2CCCCN12
InChIKey: BMJQFQXQDACGLQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 40190 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.44, ALogP 3.68, HBA 3, HBD 1, PSA 27.74, QED 0.87
Compound (SMILES): S=C1NC(/C=C/c2ccccc2)N2CCCCN12
InChIKey: QONLZBXYYTWJNS-CMDGGOBGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of iNOS-mediated NO production in IL-1beta/IFNgamma-stimulated rat RINmF cells by Griess reaction
Measurement: IC50 = 29890 nM (pChEMBL 4.519999980926514)
Descriptors: MW 259.38, ALogP 2.23, HBA 2, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccccc1)Nc1ccncc1
InChIKey: AZVZKBWWICYDKQ-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.27, ALogP 2.24, HBA 3, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccccc1O)Nc1ccncc1
InChIKey: UCDUYUHBSRPAQF-OQLLNIDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 256.26, ALogP 1.94, HBA 4, HBD 3, PSA 86.61, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)Nc1ccncc1
InChIKey: KYHXKWDXJRGIMV-OVCLIPMQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Non competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 72680 nM (pChEMBL 4.139999866485596)
Descriptors: MW 272.26, ALogP 1.65, HBA 5, HBD 4, PSA 106.84, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccncc2)cc1
InChIKey: ZZYHSQUEYLZWSM-MHWRWJLKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 35460 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.29, ALogP 2.25, HBA 4, HBD 2, PSA 75.61, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccncc2)cc1OC
InChIKey: BUYKIHNWCJPNLT-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10254 nM (pChEMBL 4.989999771118164)
Descriptors: MW 300.32, ALogP 2.25, HBA 5, HBD 2, PSA 84.84, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2ccncc2)ccc1O
InChIKey: JOPUUEPBDBDCNF-CXUHLZMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 20520 nM (pChEMBL 4.690000057220459)
Descriptors: MW 286.29, ALogP 1.95, HBA 5, HBD 3, PSA 95.84, QED 0.59
Compound (SMILES): O=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccncc1
InChIKey: GYGIBXHJGSWTKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 16820 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.36, ALogP 3.66, HBA 3, HBD 2, PSA 66.38, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)Nc1ccncc1)c1ccc(O)cc1
InChIKey: KODLYXQOPZUKPJ-LICLKQGHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.29, ALogP 2.33, HBA 4, HBD 3, PSA 86.61, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)OCO[C@H]1[C@@H](O)[C@H](n2cnc3ncnc(N)c32)O[C@@H]1COP(=O)(O)O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)O[C@@H]2[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)O[C@@H]3[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4ncnc(N)c43)O[C@H]2n2cnc3ncnc(N)c32)O[C@H]1n1cnc2ncnc(N)c21
InChIKey: ZGZOHSWPKRSAKP-IJPNEKOLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human recombinant RNase L endonuclease activity using 6-FAM-UUA UCA AAU UCU UAU UUG CCC CAU UUU UUU GGU UUA-BHQ-1 as substrate assessed as substrate cleavage measured for 50 mins by FRET assay
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1951.39
Compound (SMILES): CC(C)(C)C(=O)OCO[C@H]1[C@@H](O)[C@H](n2cnc3ncnc(N)c32)O[C@@H]1COP(=O)(O)O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)O[C@@H]2[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3ncnc(N)c32)O[C@H]1n1cnc2ncnc(N)c21
InChIKey: AWVBHWYDJPPLHH-WLTVTEBQSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human recombinant RNase L endonuclease activity using 6-FAM-UUA UCA AAU UCU UAU UUG CCC CAU UUU UUU GGU UUA-BHQ-1 as substrate assessed as substrate cleavage measured for 50 mins by FRET assay
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1508.03
Compound (SMILES): Nc1ncnc2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@@H]6[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]6n6cnc7ncnc(N)c76)O[C@H]5n5cnc6ncnc(N)c65)O[C@H]4n4cnc5ncnc(N)c54)[C@@H](O)[C@H]3O)c12
InChIKey: JKYYBAUTGPWQDT-HKIDEBSPSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human recombinant RNase L endonuclease activity using 6-FAM-UUA UCA AAU UCU UAU UUG CCC CAU UUU UUU GGU UUA-BHQ-1 as substrate assessed as substrate cleavage measured for 50 mins by FRET assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1494.81
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)CC2
InChIKey: XABGQJPIXOCGOY-PNEFNFSBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Non-competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.52, ALogP -0.23, HBA 7, HBD 5, PSA 122.49, QED 0.35
Compound (SMILES): O=C(CC1c2ccccc2-c2ccccc21)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SSALNGJMPHAYKJ-PEISPCAHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.54, ALogP 0.84, HBA 6, HBD 5, PSA 113.26, QED 0.39
Compound (SMILES): O=C(NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCc2ccccc2C1
InChIKey: SYQRNTJYAAQKGH-DGDSNLKDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 392.5, ALogP -0.55, HBA 6, HBD 5, PSA 113.26, QED 0.4
Compound (SMILES): O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: QDXHUVWMIIQUEJ-RGTFROLJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.65, ALogP 2.07, HBA 6, HBD 5, PSA 113.26, QED 0.2
Compound (SMILES): O=C(COc1ccc(Cl)c(Cl)c1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: PACMVUIFERIFEK-CYGHRXIMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 437.32, ALogP 0.03, HBA 7, HBD 5, PSA 122.49, QED 0.35
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YDYYFEGGTZWTEO-CYGHRXIMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 488.43, ALogP 0.92, HBA 6, HBD 5, PSA 113.26, QED 0.27
Compound (SMILES): O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: BGVTUNXMBJSZRS-XQQPTAJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 518.65, ALogP 2.07, HBA 6, HBD 5, PSA 113.26, QED 0.19
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)C(O)Cc1ccc(O)cc1
InChIKey: KRSNVUPLMVRORR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human norepinephrine transporter by ligand displacement assay
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 295.34, ALogP 2.59, HBA 3, HBD 3, PSA 73.32, QED 0.68
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1R (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 21760 nM (pChEMBL 4.659999847412109)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 38.64 nM (pChEMBL 7.409999847412109)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CN(C)CCc1cc(O)c(O)c2c1ccc1ccccc12
InChIKey: KDGLPBJRODNQHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 38.55 nM (pChEMBL 7.409999847412109)
Descriptors: MW 281.36, ALogP 3.51, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GYRSNJHDXDSICK-YPOOPGCJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP BIR3-domain (unknown origin)
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 594.71, ALogP 0.11, HBA 7, HBD 6, PSA 196.95, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C
InChIKey: MRZHVEOOXLFXGL-KKASSDGMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP BIR3-domain (unknown origin)
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 608.74, ALogP 0.37, HBA 7, HBD 6, PSA 182.96, QED 0.18
Compound (SMILES): Cl.N[C@@H]1C[C@H]1CC(=O)O
InChIKey: TXHWYCAFUCZXHZ-RFKZQXLXSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 115.13, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CC(C)C(O)CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(C)CCC(O)C(C)CCC(O)C(C)C
InChIKey: QDLTWIOGPLJXQJ-OJZOHNMOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1381.86
Compound (SMILES): CC(C)C(O)CCC(C)C(O)CCC(C)C(CCC(O)C(C)CCC(O)C(C)CCC(OCCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(C)C)OCCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1
InChIKey: SDCXHZWWIVATCT-DXPBVPIUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 2244.9
Compound (SMILES): CCCCc1cn(CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1
InChIKey: IDGVULGQFHSPQT-NLGMLVJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1194.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MWVQSTGUKQDQFU-SUSIORCISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1711.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc2cn(CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OGBNOURGIRHAGY-IFDXIUSCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2903.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: OWNAHMUULQHDLL-YRGXULDVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1744
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HAFZNLXHOKDVCC-FGURVUBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2342.95
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc2cn(CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)C(C)C)nn2)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QKVBALZBVSGDPV-IQHWBRAFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 4167.07
Compound (SMILES): CC(=O)NCCCC(CCCNC(C)=O)(NC(=O)CNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(=O)NCCC(N)=O
InChIKey: MMXGLOIIDJMFFA-DEXNBPDVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1207.37
Compound (SMILES): CC(=O)NCC(=O)NC(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(=O)NCCC(N)=O
InChIKey: GOIGVIXTKCXTKQ-AAIUOORRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1972.22
Compound (SMILES): COc1cc(C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: QBWUMDIDUYZQRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 4.79, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(F)cc3)[nH]2)ccc1-n1cnc(C)c1
InChIKey: IKCLWBGAOUNCME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.37, ALogP 3.78, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: KUOHWTCUNBPJRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)nn2C)ccc1-n1cnc(C)c1
InChIKey: LRWFOCKAIANSCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(C)n(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ULDVTZVRDDAQRX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.4, ALogP 3.88, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(Cc3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: DFWJIDMYRGARJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.42, ALogP 3.71, HBA 6, HBD 0, PSA 57.76, QED 0.53
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KXQWLNWCPYKMGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.46, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCc1ccccc1
InChIKey: MLGPKWUKOQAAGI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 345.57, ALogP 6.78, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: FIQGQTITXPTKIY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.6, ALogP 6.79, HBA 2, HBD 1, PSA 38.33, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1
InChIKey: IXODJGLAVBPVSW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 373.62, ALogP 7.56, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: ZMKZIKHBSPDWEF-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.64, ALogP 7.35, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: YJWLCIANOBCQGW-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 369.59, ALogP 7.12, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): Fc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: SBONIOISLSSPAT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 264.3, ALogP 3.87, HBA 2, HBD 0, PSA 25.78, QED 0.72
Compound (SMILES): FC(F)(F)c1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: QLDCQMQOZTWXGF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.31, ALogP 4.75, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): COc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: CMSQNLDQTGRNCM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 276.34, ALogP 3.74, HBA 3, HBD 0, PSA 35.01, QED 0.73
Compound (SMILES): Oc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: NYYKVRQYEZLJQF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 262.31, ALogP 3.44, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): c1ccc(-c2cncc(Cc3ccc(-c4ccccc4)nc3)c2)cc1
InChIKey: GVIQYPDPVMBMME-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 322.41, ALogP 5.4, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): c1ccc(-c2ccc(Oc3cccnc3)cn2)cc1
InChIKey: RBBDOLIQPHVADY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 248.29, ALogP 3.94, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): c1ccc(-c2ccc(Nc3cccnc3)cn2)cc1
InChIKey: UQEPBYOPDRZWME-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.3, ALogP 3.89, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CC(c1ccc(-c2ccccc2)nc1)n1ccnc1
InChIKey: FXEVLBPOBBGUKB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.32, ALogP 3.55, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCC(c1ccc(-c2ccccc2)nc1)n1ccnc1
InChIKey: HKIJRPFJYWOWOI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 263.34, ALogP 3.94, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1ccc(-c2ccc(C(C3CC3)n3ccnc3)cn2)cc1
InChIKey: RYRXUQCFPUTTCL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 275.36, ALogP 3.94, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC(C)C(c1ccc(-c2ccccc2)nc1)n1ccnc1
InChIKey: OHJKAZOYLPCFSM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.37, ALogP 4.19, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): c1ccc(-c2ccc(C(c3ccco3)n3ccnc3)cn2)cc1
InChIKey: NVZQDUKXBDWFDM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 301.35, ALogP 4.18, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cn2)cc1
InChIKey: KSDCTOSTPCSIPT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.39, ALogP 4.58, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CC(c1ccc(-c2ccsc2)nc1)n1ccnc1
InChIKey: PFSBZWQJDUUIAA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.35, ALogP 3.62, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): c1cn(C(c2ccc(-c3ccsc3)nc2)C2CC2)cn1
InChIKey: KIMDFMHBHQIIJZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 281.38, ALogP 4.01, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC(c1ccc(-c2cccc3ccccc23)nc1)n1ccnc1
InChIKey: ZSGQKBWJAXFBSD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 299.38, ALogP 4.71, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc2c(-c3ccc(C(C4CC4)n4ccnc4)cn3)cccc2c1
InChIKey: HNRDWGMIZLZSQA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.42, ALogP 5.1, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)nn2)cc1
InChIKey: WHEQGRNZXYQYLX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 4539 nM (pChEMBL 5.340000152587891)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7