lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2cccc(CC(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccccc3)c12
InChIKey: KAFNXHZVLAJBMX-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 463.49, ALogP 3.57, HBA 6, HBD 2, PSA 119, QED 0.44
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: COIXDGILCMEBAI-DEOSSOPVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.52, ALogP 4.09, HBA 6, HBD 2, PSA 119, QED 0.37
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(c1ccccc1)c1ccccn1
InChIKey: JAJKTVWESQDZDB-YANBTOMASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.51, ALogP 3.49, HBA 7, HBD 2, PSA 131.89, QED 0.37
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1c[nH]c2ccccc12
InChIKey: WSDQSIQOSIODCX-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.44, ALogP 2.59, HBA 6, HBD 3, PSA 134.79, QED 0.41
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCCC(N(C)C)C3)cc2c1=O
InChIKey: TVMWULMYUKTHDZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.02, ALogP 3.48, HBA 6, HBD 1, PSA 61.99, QED 0.6
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC(N(C)C)C3)cc2c1=O
InChIKey: PQVGMPPZJAKOKA-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.99, ALogP 3.09, HBA 6, HBD 1, PSA 61.99, QED 0.62
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC(CCN(C)C)CC3)cc2c1=O
InChIKey: JBVKIZVWNUYJTQ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.07, ALogP 4.11, HBA 6, HBD 1, PSA 61.99, QED 0.51
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC(N4CCCCC4)CC3)cc2c1=O
InChIKey: QSHITXWINJBTRP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.08, ALogP 4.4, HBA 6, HBD 1, PSA 61.99, QED 0.53
Compound (SMILES): CN1C(=O)[C@H]2C[C@]3([C@]45C[C@@H]6C(=O)N(C)[C@H](CO)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C(=O)[C@H]1CO
InChIKey: VTKYLQGBLDNDHY-CCYLHAPASA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of GST-tagged G9a after 1 hr by radioactive filter-binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.62, ALogP -0.77, HBA 8, HBD 4, PSA 145.76, QED 0.38
Compound (SMILES): CN1C(=O)[C@]23C[C@@]4([C@@]56C[C@]78SS[C@](CO)(C(=O)N7[C@@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey: PZPPOCZWRGNKIR-NNHHGWBYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of GST-tagged G9a after 1 hr by radioactive filter-binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 696.86, ALogP 1.33, HBA 12, HBD 4, PSA 145.76, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: JZJTZCFWEOWEKC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.42, ALogP 3.26, HBA 5, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): O=C(NCCO)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: ISYYUOIFGXXTHO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.33, ALogP 4.04, HBA 6, HBD 3, PSA 91.55, QED 0.39
Compound (SMILES): COCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: ACHGROLDLIHAFV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.36, ALogP 4.69, HBA 6, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): O=C(NCCCO)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: GLEFMTXRTZWMFI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.36, ALogP 4.43, HBA 6, HBD 3, PSA 91.55, QED 0.33
Compound (SMILES): CCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: YYACIMGRWZQTHT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 440.33, ALogP 5.06, HBA 5, HBD 2, PSA 71.32, QED 0.44
Compound (SMILES): O=C(NCc1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1)c1ccc(F)nc1
InChIKey: FQECDJFBKXFTIW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 392.4, ALogP 2.54, HBA 7, HBD 3, PSA 112.89, QED 0.43
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCCCC3)c3ccccc32)CC1
InChIKey: XTLNKZYASKPMLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.72, ALogP 3.76, HBA 7, HBD 0, PSA 66.61, QED 0.47
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCOCC3)c3ccccc32)CC1
InChIKey: CULSXUUODLMOSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.69, ALogP 2.61, HBA 8, HBD 0, PSA 75.84, QED 0.47
Compound (SMILES): CN(C)CCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: APPCPYUGJBDNJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 504.68, ALogP 3.23, HBA 7, HBD 0, PSA 66.61, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccccn4)cc3)NC(=O)NC1=O)C2
InChIKey: JMIRNYQKOOQOBS-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.45, ALogP 2.45, HBA 5, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cccnc4)cc3)NC(=O)NC1=O)C2
InChIKey: XMSHNXONZBWQTA-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 428.45, ALogP 2.45, HBA 5, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccncc4)cc3)NC(=O)NC1=O)C2
InChIKey: UNCBVXXZWZQBOV-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 428.45, ALogP 2.45, HBA 5, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccnc(N)c4)cc3)NC(=O)NC1=O)C2
InChIKey: BLBSVSQAGPCYLR-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.46, ALogP 2.03, HBA 6, HBD 3, PSA 126.65, QED 0.52
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: QMNIXPDBWAYAOR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.56, ALogP 3.9, HBA 6, HBD 0, PSA 50.08, QED 0.59
Compound (SMILES): CN1CCCN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: PGNIUXGQLVHGHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 380.47, ALogP 2.59, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CCN1CCCN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: ZFBMBXBBBNQNIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 394.5, ALogP 2.98, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: XNJRTGXZCIRPJA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 420.54, ALogP 3.51, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): CCN1C(=O)CC[C@@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: BMIVDFLLDZWXLU-GFCCVEGCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.75, ALogP 2.11, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CCC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: QEPQMYBPNDMUCJ-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 312.77, ALogP 2.5, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: BJEMSIVBBUBXMZ-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [11C]GSK1482160 from human recombinant P2X7 receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method based radioligand competitive binding assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.73, ALogP 2.6, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: UPMYXXWLKPRNBD-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of pH 7.4 buffer
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 634.04, ALogP 7.3, HBA 5, HBD 1, PSA 74.02, QED 0.17
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O.[Cl-]
InChIKey: QNHJJJPQCZNQAX-BJMORVNCSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 390.43, ALogP 4.57, HBA 3, HBD 0, PSA 39.41, QED 0.46
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.[Br-]
InChIKey: VYVYHMDSNBPUSG-BJMORVNCSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.43, ALogP 4.57, HBA 3, HBD 0, PSA 39.41, QED 0.46
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3C)cc1)C2=O.[Cl-]
InChIKey: CWFVWFMNCXGQPB-QLENHXGTSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.47, ALogP 4.74, HBA 3, HBD 0, PSA 39.41, QED 0.45
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(C)c3)cc1)C2=O.[Cl-]
InChIKey: LJKJOUOPEDTKEO-QLENHXGTSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 386.47, ALogP 4.74, HBA 3, HBD 0, PSA 39.41, QED 0.45
Compound (SMILES): O=C(O)CNc1nc(Cl)cn(C(C(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2)c1=O
InChIKey: AOCGFBPFIMESSO-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 664.02, ALogP 3.76, HBA 9, HBD 4, PSA 176.56, QED 0.2
Compound (SMILES): O=C(O)CNc1nc(Cl)c(-c2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: WQFWMBDIPLWUJW-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 664.02, ALogP 3.84, HBA 9, HBD 4, PSA 176.56, QED 0.2
Compound (SMILES): O=C(O)CNc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: RAUINXWYAUBXDE-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 678.05, ALogP 3.76, HBA 9, HBD 4, PSA 176.56, QED 0.18
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1coc2ccccc12
InChIKey: DAFSYFHOUCDOLO-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.42, ALogP 2.86, HBA 7, HBD 2, PSA 132.14, QED 0.46
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1csc2ccccc12
InChIKey: UJKPMEDFLYSMFL-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.49, ALogP 3.33, HBA 7, HBD 2, PSA 119, QED 0.45
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1cccc2scnc12
InChIKey: LREIGQXNENNSDP-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.48, ALogP 2.72, HBA 8, HBD 2, PSA 131.89, QED 0.45
Compound (SMILES): COC(=O)C[C@H]1CCC[C@H]2CC(=O)N(OCC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccccc3)[C@@H]12
InChIKey: ZSYCMOKJFLTTCF-DDOIHHOZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 490.51, ALogP 1.84, HBA 8, HBD 2, PSA 148.54, QED 0.44
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC(N4CCCC4)CC3)cc2c1=O
InChIKey: YJZJDEYNSGXRJK-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 496.06, ALogP 4.01, HBA 6, HBD 1, PSA 61.99, QED 0.56
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N(C)C3CCN(C)CC3)cc2c1=O
InChIKey: UQPIMRMVNZNEAO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.02, ALogP 3.48, HBA 6, HBD 1, PSA 61.99, QED 0.6
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC4(CCCN4C)C3)cc2c1=O
InChIKey: HKIIZPBXUBBABL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.03, ALogP 3.62, HBA 6, HBD 1, PSA 61.99, QED 0.6
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCCC4(CCN(C)CC4)C3)cc2c1=O
InChIKey: WWPRJYZFGSAFTR-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 510.08, ALogP 4.26, HBA 6, HBD 1, PSA 61.99, QED 0.56
Compound (SMILES): CCCc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: QTNZNZVMIMWDCV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.45, ALogP 3.65, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: JWIMKSZPZLWASV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.47, ALogP 4.04, HBA 5, HBD 0, PSA 61.19, QED 0.56
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: XNWXFDCVKINATP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.5, ALogP 4.43, HBA 5, HBD 0, PSA 61.19, QED 0.4
Compound (SMILES): NC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: XUFMXQYXPMWXGH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.28, ALogP 4.41, HBA 5, HBD 2, PSA 85.31, QED 0.51
Compound (SMILES): Nc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)n2n1
InChIKey: PHPWUQRGOFVKLC-AWEZNQCLSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.4, ALogP 1.46, HBA 6, HBD 3, PSA 97.34, QED 0.67
Compound (SMILES): CNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)n2n1
InChIKey: BNLOSSVAJSTFPG-HNNXBMFYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.43, ALogP 1.92, HBA 6, HBD 3, PSA 83.35, QED 0.65
Compound (SMILES): CC(C)Nc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)n2n1
InChIKey: NPUFGTZUMWRJPQ-KRWDZBQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.48, ALogP 2.7, HBA 6, HBD 3, PSA 83.35, QED 0.61
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NC4CC4)nn23)cc1
InChIKey: YPTGGZAVFWQNCY-KRWDZBQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.46, ALogP 2.45, HBA 6, HBD 3, PSA 83.35, QED 0.62
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccccc3)c3ccccc32)CC1
InChIKey: IVUVZXDTPUJHFC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 509.65, ALogP 4.32, HBA 6, HBD 0, PSA 63.37, QED 0.39
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccccc3Cl)c3ccccc32)CC1
InChIKey: XQUSGRXUDTVJOI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 544.1, ALogP 4.98, HBA 6, HBD 0, PSA 63.37, QED 0.34
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3cccc(Cl)c3)c3ccccc32)CC1
InChIKey: YOMZERRKMCWALK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.1, ALogP 4.98, HBA 6, HBD 0, PSA 63.37, QED 0.34
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc(=O)[nH]c3)cc2)N1
InChIKey: NLIDMRJVJJLMCT-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 432.41, ALogP 1.87, HBA 4, HBD 3, PSA 111.37, QED 0.55
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3c[nH]c(=O)c(Cl)c3)cc2)N1
InChIKey: HAVNLPXQZUUFQA-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 466.86, ALogP 2.53, HBA 4, HBD 3, PSA 111.37, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cncnc4)cc3)NC(=O)NC1=O)C2
InChIKey: WYDYTZMGSQLLBJ-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 429.44, ALogP 1.84, HBA 6, HBD 2, PSA 113.52, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4nccs4)cc3)NC(=O)NC1=O)C2
InChIKey: UIYHETGIGOJOLX-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.48, ALogP 2.51, HBA 6, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCCC3)CC2)cc1
InChIKey: JPKXYHFSWDFHJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.56, ALogP 3.9, HBA 6, HBD 0, PSA 50.08, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)CCN1C1CCC1
InChIKey: VJPGHPQDCLUTIG-FKSKYRLFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 420.54, ALogP 3.51, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): C[C@@H]1CN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)C[C@H](C)N1C1CCC1
InChIKey: ZICGCWZRKDXTNP-QRQCMCJISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 434.56, ALogP 3.9, HBA 6, HBD 0, PSA 50.08, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)CCN1
InChIKey: IGSWQBFZXGXSDN-NYRJJRHWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 1761 nM (pChEMBL 5.75)
Descriptors: MW 366.44, ALogP 2.24, HBA 6, HBD 1, PSA 58.87, QED 0.75
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O.[Cl-]
InChIKey: DCWZVAPSSTYOJY-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.42, ALogP 3.96, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O.[Br-]
InChIKey: SEGQVGGFLXQGNK-YDHFHHHVSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.42, ALogP 4.04, HBA 3, HBD 0, PSA 39.41, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O.[Cl-]
InChIKey: ZHPUSYHREZNXME-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.41, ALogP 4.18, HBA 3, HBD 0, PSA 39.41, QED 0.5
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O.[Cl-]
InChIKey: XMHYCBQDYPLFDH-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 376.41, ALogP 4.18, HBA 3, HBD 0, PSA 39.41, QED 0.5
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.[Br-]
InChIKey: LFUAWMOFTDONAI-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 376.41, ALogP 4.18, HBA 3, HBD 0, PSA 39.41, QED 0.5
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)s1
InChIKey: LHMAHIKDKLBEPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 544.9, ALogP 6.96, HBA 8, HBD 0, PSA 74.31, QED 0.24
Compound (SMILES): CC1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CC1
InChIKey: ZSSRUEITPKPQOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 542.88, ALogP 6.71, HBA 8, HBD 0, PSA 74.31, QED 0.24
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CC1
InChIKey: OMTNSTLCWWWNGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 596.85, ALogP 7.25, HBA 8, HBD 0, PSA 74.31, QED 0.21
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: VWGSYATZAOMKDD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 610.88, ALogP 7.64, HBA 8, HBD 0, PSA 74.31, QED 0.2
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1CCCC1=O
InChIKey: FTVMJSPOTNPNDW-ZDUSSCGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 87200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 364.35, ALogP 0.88, HBA 6, HBD 2, PSA 122.24, QED 0.67
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1C(=O)C[C@@H]2CCCC[C@@H]21
InChIKey: XEGCIXXHXOFOMO-ULQDDVLXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 418.45, ALogP 2.05, HBA 6, HBD 2, PSA 122.24, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1C(=O)C[C@@H]2CCCC[C@H]21
InChIKey: XEGCIXXHXOFOMO-YESZJQIVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 418.45, ALogP 2.05, HBA 6, HBD 2, PSA 122.24, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1C(=O)Cc2ccccc21
InChIKey: BSGKMZVMFKUQAD-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 412.4, ALogP 1.85, HBA 6, HBD 2, PSA 122.24, QED 0.64
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC4(CCN(C)C4)CC3)cc2c1=O
InChIKey: FAWFLXYIEZFWCM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.06, ALogP 3.87, HBA 6, HBD 1, PSA 61.99, QED 0.58
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC4(CC3)CNC4)cc2c1=O
InChIKey: VYVBDDCCTCQFCD-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468, ALogP 3.14, HBA 6, HBD 2, PSA 70.78, QED 0.6
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC4(CC3)CN(C)C4)cc2c1=O
InChIKey: MOTFIZSRRIQVSY-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.03, ALogP 3.48, HBA 6, HBD 1, PSA 61.99, QED 0.61
Compound (SMILES): COc1ccc(OC(C)CNC(C)=O)cc1
InChIKey: XCJZKGNGRLWXRE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1ccccc1OC(C)CNC(C)=O
InChIKey: GHYPONWHGMHKQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CC(=O)NCC(C)Oc1ccccc1
InChIKey: VZVZEVWCYZKVFB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 193.25, ALogP 1.59, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1cccc(OC(C)CNC(C)=O)c1
InChIKey: DXQIPFAQUUACNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: LEERWRJVJRNYSA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.46, ALogP 4.37, HBA 5, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cn4ccccc4n3)c2)o1)C1CCCCC1
InChIKey: QRMOUDIUZGKDLX-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.6, ALogP 3.95, HBA 6, HBD 3, PSA 117.74, QED 0.33
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(C)=O)c2)o1)C1CCCCC1
InChIKey: CEVYCPKDAIYJCG-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.5, ALogP 3.01, HBA 4, HBD 3, PSA 100.44, QED 0.65
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VDTACYBUGLTWCI-SFHVURJKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 390.49, ALogP 2.7, HBA 6, HBD 3, PSA 83.35, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: YYQOJLBYBFIUTF-NRFANRHFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 426.52, ALogP 3.49, HBA 6, HBD 3, PSA 83.35, QED 0.42
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)cc1
InChIKey: ZDRUVHBRKQJQIU-NRFANRHFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.97, ALogP 4.14, HBA 6, HBD 3, PSA 83.35, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCCO)nn23)cc1
InChIKey: MGNSUPXUXVZWOI-INIZCTEOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 380.45, ALogP 1.28, HBA 7, HBD 4, PSA 103.58, QED 0.49
Compound (SMILES): O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)s2)nc2c(N3CCCS3(=O)=O)cc(N3CCOCC3)cn12
InChIKey: JOMOIXVBAURLGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 557.63, ALogP 2.63, HBA 10, HBD 1, PSA 117.34, QED 0.4
Compound (SMILES): O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)s2)nc2ccc(N3CCOCC3)cn12
InChIKey: FBHOZTRRKYTTHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.48, ALogP 3.09, HBA 8, HBD 1, PSA 79.96, QED 0.53
Compound (SMILES): O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)s2)nc2c(Br)cc(N3CCOCC3)cn12
InChIKey: SYXPFHAWSHIXAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 517.38, ALogP 3.85, HBA 8, HBD 1, PSA 79.96, QED 0.44
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccc(Cl)cc3)c3ccccc32)CC1
InChIKey: JCMLBHBSAUYDRL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 544.1, ALogP 4.98, HBA 6, HBD 0, PSA 63.37, QED 0.34
Compound (SMILES): COc1cccc(Cn2c(=O)n(C3CCN(C(=O)C4CCN(Cc5ccncc5)CC4)CC3)c3ccccc32)c1
InChIKey: LJHSDTNRTCEUNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 539.68, ALogP 4.33, HBA 7, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): COc1ccc(Cn2c(=O)n(C3CCN(C(=O)C4CCN(Cc5ccncc5)CC4)CC3)c3ccccc32)cc1
InChIKey: RJIDHAYRLDHKFI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 539.68, ALogP 4.33, HBA 7, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cnccn4)cc3)NC(=O)NC1=O)C2
InChIKey: MTFUHJWNZKKUJR-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 429.44, ALogP 1.84, HBA 6, HBD 2, PSA 113.52, QED 0.6
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3cccnc3)cc2)N1
InChIKey: OWSBNVAFVUJPAH-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 416.41, ALogP 2.58, HBA 4, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc([C@]2(CN3Cc4ccc(F)cc4C3=O)NC(=O)NC2=O)cc1
InChIKey: VGUBUIARGUEDGV-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.43, ALogP 2.79, HBA 5, HBD 2, PSA 104.54, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cnn(C)c4)cc3)NC(=O)NC1=O)C2
InChIKey: JHADKVOWWKZBNS-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 431.45, ALogP 1.79, HBA 6, HBD 2, PSA 105.56, QED 0.6
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2C[C@@H]3C[C@H]2CN3C2CCC2)cc1
InChIKey: QJZHGLMHUFXFNJ-OJSMNCEXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.52, ALogP 3.26, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2C[C@H]3CC[C@@H](C2)N3C2CCC2)cc1
InChIKey: KYRLBWPPCQXLFP-VSGJHWFKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.55, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.6
Compound (SMILES): C#CCN1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: XXQDWDXZPNXTEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 390.47, ALogP 2.2, HBA 6, HBD 0, PSA 50.08, QED 0.6
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(CC3CCCO3)CC2)cc1
InChIKey: KMTSJTZWICQBLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 4894 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.54, ALogP 2.75, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)c(C)c1
InChIKey: XSPDMPSGIBFIBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.46, ALogP 4.26, HBA 4, HBD 2, PSA 88.41, QED 0.69
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2)c(C)c1
InChIKey: MJSKDSUPUPCFKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.48, ALogP 4.06, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccn1
InChIKey: DMNFJYMNDFNMCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 353.4, ALogP 3.13, HBA 4, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3C)cc1)C2=O.[Cl-]
InChIKey: CCTPRSSSQKBWSP-BJMORVNCSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.44, ALogP 4.35, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(C)c3)cc1)C2=O.[Cl-]
InChIKey: LFXVWYGPJOADTR-BJMORVNCSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.44, ALogP 4.35, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O.[Br-]
InChIKey: RIMGCZPFPGMWOC-GNWMQEPYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.39, ALogP 3.65, HBA 3, HBD 0, PSA 39.41, QED 0.54
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O.[Cl-]
InChIKey: PEUVXTXPLJMESW-SDKPGJOKSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.38, ALogP 3.79, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O.[Cl-]
InChIKey: XBYDVQVKDUZSLW-SDKPGJOKSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.38, ALogP 3.79, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccccc5)CC4)s3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: IYLHAOFOPKLWMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 604.95, ALogP 7.74, HBA 8, HBD 0, PSA 74.31, QED 0.19
Compound (SMILES): Cc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4Cn4cncn4)s3)CC2)cc1
InChIKey: LLFJPGDWIRCNTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 618.98, ALogP 8.05, HBA 8, HBD 0, PSA 74.31, QED 0.18
Compound (SMILES): Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: MVKGXECUXFMXAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 639.4, ALogP 8.39, HBA 8, HBD 0, PSA 74.31, QED 0.18
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: KBDZMHUBIGWJPD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 30 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 589.35, ALogP 7.06, HBA 8, HBD 0, PSA 74.31, QED 0.22
Compound (SMILES): CC1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)s2)CC1
InChIKey: QRDTXIMABLUXNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 587.33, ALogP 6.82, HBA 8, HBD 0, PSA 74.31, QED 0.22