lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO
InChIKey: VMHKUNCVQNGEJS-DYESRHJHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 421.5, ALogP 1.14, HBA 5, HBD 4, PSA 110.93, QED 0.34
Compound (SMILES): CCc1nn(CC(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)c(=O)c2cc3sc(C)cc3n12
InChIKey: GMWVIRPICOOFSA-HZPDHXFCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.62, ALogP 3.07, HBA 7, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCCCCC1
InChIKey: JPFZNQBBVXGNGG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.51, ALogP 2.28, HBA 6, HBD 0, PSA 69.64, QED 0.81
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(NC(=O)CN2CCCCC2)c(Cl)c1
InChIKey: PDPUOFINGQMZFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.93, ALogP 3.19, HBA 4, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): CCc1nc2sc3c(NCCN(C)C)ncnc3c2c2c1CCCC2
InChIKey: IHHAGZWQEFITLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.51, ALogP 3.65, HBA 6, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1
InChIKey: SAORHWBYGVHZGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.32, ALogP 4.7, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccc(NC(=O)CCC(=O)NC3CCCCC3)cc12
InChIKey: IHRCROXXMJNPBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 4.31, HBA 4, HBD 2, PSA 74.33, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CCN1CCC(C)CC1
InChIKey: OKIRYLJKQDJPIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3279 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.6, ALogP 4.67, HBA 7, HBD 1, PSA 77.1, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)sc2c1C[C@@H](C)CC2
InChIKey: BGIOLBVXZZCDHF-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 5986 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.57, ALogP 4.11, HBA 5, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CSc1nn2cccnc2c1S(=O)(=O)c1ccccc1
InChIKey: XGRULCORSXSJMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 305.38, ALogP 2.28, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: KSAUCBGUWGWPDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 333.44, ALogP 2.9, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CSc1nn2ccc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: IUXYJICWWRCNRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 319.41, ALogP 2.59, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CSc1nn2c(C)ccnc2c1S(=O)(=O)c1ccccc1
InChIKey: MZLLXENSSNWXKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 319.41, ALogP 2.59, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CCCCCCNC(=O)c1cn(CCCCC)c2ccc(Br)cc2c1=O
InChIKey: OJMLXUQEBNUNLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.38, ALogP 5.26, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): Cc1nc(C(=O)Nc2ccccc2C(F)(F)F)c(C)n1-c1ccccc1
InChIKey: FBFJPURHRHWDAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.35, ALogP 4.76, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(Br)cc2)n1CC1CC1
InChIKey: PGXRCPQSIPAYNM-UZYVYHOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.38, ALogP 5.07, HBA 3, HBD 0, PSA 34.36, QED 0.7
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(OC(F)(F)F)cc2)n1CC1CC1
InChIKey: YOAQKMKHBAJFCQ-MOHJPFBDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.48, ALogP 5.21, HBA 4, HBD 0, PSA 43.59, QED 0.69
Compound (SMILES): COCCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: UWTTZNLDWFXXGS-QJOMJCCJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.47, ALogP 4.56, HBA 4, HBD 0, PSA 43.59, QED 0.76
Compound (SMILES): O=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc3c2C[C@H](CO)C3)c1
InChIKey: XJURALZPEJKKOV-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 430.44, ALogP 4.24, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): COc1ccc(OC)c2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
InChIKey: YGJOOZCAQVAHOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.46, ALogP 3.24, HBA 4, HBD 2, PSA 80.42, QED 0.85
Compound (SMILES): Cc1c(Cl)ccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
InChIKey: YLAXCBARKHQKRF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 4.19, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): CCC1CCC(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: FJDXEYUKDXDFBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.52, ALogP 4.37, HBA 4, HBD 0, PSA 34.47, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-IOVLZCAISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCC(C)(C)C(=O)Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: ZZMJROLSIGTPMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.57, ALogP 4.42, HBA 3, HBD 0, PSA 54.45, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: DJFGGOIKKWZUON-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 365.54, ALogP 4.03, HBA 3, HBD 0, PSA 54.45, QED 0.76
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC2C4)C3)c(C)n1-c1ccccc1
InChIKey: GGUIFPPTHFTTLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 5444 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.45, ALogP 3.8, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN3CCOCC3)cc(C(C)(C)CCCCC#N)cc1OC2(C)C
InChIKey: YRDNBEPFVBMTNP-CLJLJLNGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 522.73, ALogP 6.68, HBA 6, HBD 0, PSA 71.79, QED 0.15
Compound (SMILES): CCCCCn1cc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: MFOCUTXGCSWPHV-VIPOUTBXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.62, ALogP 6.4, HBA 4, HBD 1, PSA 64.24, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(C)c21
InChIKey: BDNAVNHHUCPGAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.57, ALogP 5.2, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): COCCn1c(C)c(C)s/c1=N\C(=O)C1C(C)(C)C1(C)C
InChIKey: JKGIMVBQKSRTGX-VKAVYKQESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 310.46, ALogP 2.92, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cccc3ccccc23)n1C1CC1
InChIKey: GZKXLOHNLDAQGY-XDOYNYLZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.57, ALogP 4.93, HBA 4, HBD 0, PSA 51.43, QED 0.63
Compound (SMILES): CCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2ccc(C)nc21
InChIKey: FTRMDCHMYQFLNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 369.51, ALogP 4.35, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CNc1nn2c(C)cc(COC)nc2c1S(=O)(=O)c1ccccc1
InChIKey: AKYBXIOZAWNEGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 346.41, ALogP 2.06, HBA 7, HBD 1, PSA 85.59, QED 0.76
Compound (SMILES): CNc1nn2c(CO)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YXXJGHIVBQTMRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 332.38, ALogP 1.4, HBA 7, HBD 2, PSA 96.59, QED 0.75
Compound (SMILES): COCc1cc(C)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn12
InChIKey: BFOXZWKSDUOKPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 363.46, ALogP 2.74, HBA 7, HBD 0, PSA 73.56, QED 0.65
Compound (SMILES): COCc1cc(C)n2nc(SC)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: WAWIENOYLSZDBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 363.46, ALogP 2.74, HBA 7, HBD 0, PSA 73.56, QED 0.65
Compound (SMILES): CSc1nn2c(CO)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: QKGIEOVAASUNSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 349.44, ALogP 2.08, HBA 7, HBD 1, PSA 84.56, QED 0.73
Compound (SMILES): CSc1nn2c(C)cc(CO)nc2c1S(=O)(=O)c1ccccc1
InChIKey: WOZJSOBIIURLMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 349.44, ALogP 2.08, HBA 7, HBD 1, PSA 84.56, QED 0.73
Compound (SMILES): CSc1nn2cccnc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: FHTHODOLGSGNKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.83, ALogP 2.94, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: YAXQJPOZKDXPBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 367.88, ALogP 3.55, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(F)c1
InChIKey: QOPOFWNBOBVJPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 351.43, ALogP 3.04, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NBASEYFJBAVLDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 367.88, ALogP 3.55, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZKKWRCSTEPFZDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 351.43, ALogP 3.04, HBA 6, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): CSc1nn2cccnc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: WTCSFQDXLLFGFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 323.37, ALogP 2.42, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(O)cc1
InChIKey: KVSJSNMBDMWWIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.44, ALogP 2.61, HBA 7, HBD 1, PSA 84.56, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(SC)nn3c(C)cc(C)nc23)cc1
InChIKey: WNRRPUVNHOWZFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.46, ALogP 2.91, HBA 7, HBD 0, PSA 73.56, QED 0.66
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: IAPLOUHCOKXYDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.51, ALogP 2.97, HBA 7, HBD 0, PSA 67.57, QED 0.65
Compound (SMILES): CSc1nn2cccnc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: CIJYPUVXZVJNIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 357.82, ALogP 3.08, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: CWEKNSLCAWLROJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 385.87, ALogP 3.69, HBA 6, HBD 0, PSA 64.33, QED 0.51
Compound (SMILES): CSc1nn2ccc(C)nc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: DGZRDRVJWDVPCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.85, ALogP 3.38, HBA 6, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): CSc1nn2c(C)ccnc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: LYPYSDSVJRKEDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 371.85, ALogP 3.38, HBA 6, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): CNc1nn2cccnc2c1S(=O)(=O)c1ccccc1
InChIKey: CMMVQEMVPHMYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 288.33, ALogP 1.6, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YPVOSIDECMYMTD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.39, ALogP 2.22, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2ccc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: LLRSKWJLJFTWMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 302.36, ALogP 1.91, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(C)ccnc2c1S(=O)(=O)c1ccccc1
InChIKey: PVCZORLSESOJBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 302.36, ALogP 1.91, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(COC)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: DXULVPMDABIRHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 346.41, ALogP 2.06, HBA 7, HBD 1, PSA 85.59, QED 0.76
Compound (SMILES): CNc1nn2c(C)cc(CO)nc2c1S(=O)(=O)c1ccccc1
InChIKey: XAXZRPBFUDLBQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 332.38, ALogP 1.4, HBA 7, HBD 2, PSA 96.59, QED 0.75
Compound (SMILES): CNc1nn2cccnc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: KPHVCQHKHZETCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 322.78, ALogP 2.26, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: CWHCBHFBRORBJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.1862 nM (pChEMBL 9.729999542236328)
Descriptors: MW 350.83, ALogP 2.87, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(F)c1
InChIKey: QSPVQFNITBFSRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 334.38, ALogP 2.36, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: KDUSPNDDQIZEGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 334.38, ALogP 2.36, HBA 6, HBD 1, PSA 76.36, QED 0.74
Compound (SMILES): CNc1nn2cccnc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: CJNJTBVSPDHDIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 306.32, ALogP 1.74, HBA 6, HBD 1, PSA 76.36, QED 0.75
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(O)cc1
InChIKey: BQLYGLDNQZMPQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.39, ALogP 1.93, HBA 7, HBD 2, PSA 96.59, QED 0.76
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(OC)cc1
InChIKey: XEKXWUDGXMEULY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 346.41, ALogP 2.23, HBA 7, HBD 1, PSA 85.59, QED 0.78
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: MDSIFERMIAZRAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 368.82, ALogP 3.01, HBA 6, HBD 1, PSA 76.36, QED 0.72
Compound (SMILES): COc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)ccc(O)c3n(C)c12
InChIKey: LICNIJQEAUQKSD-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.51, ALogP 4.83, HBA 6, HBD 3, PSA 91.92, QED 0.4
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)c3cccc(O)c3n(C)c12
InChIKey: OPPJKACRWCPJGU-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.36, ALogP 3.32, HBA 5, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): COc1c(OC)c(OC)c2c(c1O)c(=O)c1cccc(O)c1n2C
InChIKey: QYPQTPVQPNLXHV-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.32, ALogP 2.13, HBA 7, HBD 2, PSA 90.15, QED 0.71
Compound (SMILES): COc1c2c(c(O)c3c(=O)c4cccc(O)c4n(C)c13)C=CC(C)(C)O2
InChIKey: CTPJHHASTKGQAW-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 353.37, ALogP 3.3, HBA 6, HBD 2, PSA 80.92, QED 0.66
Compound (SMILES): COc1c2c(c(O)c3c(=O)c4cccc(O)c4n(C)c13)CC(C(C)(C)O)O2
InChIKey: QHLDPWBFSQRVLN-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.39, ALogP 2.19, HBA 7, HBD 3, PSA 101.15, QED 0.6
Compound (SMILES): COc1c(O)c2c(c3c(=O)c4cccc(O)c4n(C)c13)OC(C)(C)C(O)C2
InChIKey: QAUFACGSJSABOB-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.39, ALogP 2.19, HBA 7, HBD 3, PSA 101.15, QED 0.57
Compound (SMILES): COc1ccccc1OC
InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)cc1
InChIKey: OHBQPCCCRFSCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)c(OC)c1
InChIKey: AGIQIOSHSMJYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 168.19, ALogP 1.71, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): Cl.NC1Cc2ccccc2CC1=O
InChIKey: NPDBUWUEHWAHRS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human aminopeptidase N by Dixon plot analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 161.2, ALogP 0.68, HBA 2, HBD 1, PSA 43.09, QED 0.61
Compound (SMILES): Cl.NC1C(=O)Cc2ccccc21
InChIKey: KGHWRZKSKPLDKA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human aminopeptidase N by Dixon plot analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 147.18, ALogP 0.81, HBA 2, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): Cl.NC1CCc2ccccc2CC1=O
InChIKey: YGGOSFPNPAAKEW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human aminopeptidase N by Dixon plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 175.23, ALogP 1.07, HBA 2, HBD 1, PSA 43.09, QED 0.6
Compound (SMILES): Cl.NC1CCCCCC1=O
InChIKey: VAODJMVNKYTHMG-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine lens cytosolic leucine aminopeptidase by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 127.19, ALogP 0.85, HBA 2, HBD 1, PSA 43.09, QED 0.49
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2C[C@H]1O
InChIKey: FPTKEYJMLWYABO-VZXYPILPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human aminopeptidase N by Dixon plot analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 177.25, ALogP 0.86, HBA 2, HBD 2, PSA 46.25, QED 0.58
Compound (SMILES): CCCCCCc1c(O)n(O)c(=O)c2ccccc12
InChIKey: ZUCFTMJDEPUNRE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 261.32, ALogP 3.07, HBA 4, HBD 2, PSA 62.46, QED 0.64
Compound (SMILES): CCCCCCCc1c(O)n(O)c(=O)c2ccccc12
InChIKey: JIUUFAPXXBWMFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.35, ALogP 3.46, HBA 4, HBD 2, PSA 62.46, QED 0.63
Compound (SMILES): CC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: BDYZBMIBUARXIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 191.19, ALogP 1.16, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): CCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: DTQXPGHHVZOSBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.21, ALogP 1.55, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: WSHYMDWLUSYBPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 219.24, ALogP 1.94, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): CC(C)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: GZCBOPVTDAJEOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 219.24, ALogP 1.8, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: BBPBLBVUNCRRCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.27, ALogP 2.33, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: GFXJHHWGXXPQPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 247.29, ALogP 2.72, HBA 3, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CCCCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: LEANBBGZZYYHQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 261.32, ALogP 3.11, HBA 3, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(Cc2ccccc2)C(=O)N1O
InChIKey: CQRJJCOXTANWNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.28, ALogP 2.38, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=c1c2ccccc2c(Cc2ccccc2)c(O)n1O
InChIKey: VBPZOJFCBFUABY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.28, ALogP 2.54, HBA 4, HBD 2, PSA 62.46, QED 0.7
Compound (SMILES): Cc1ccc(CC2C(=O)N(O)C(=O)c3ccccc32)cc1
InChIKey: UQDFNYLNUCZIIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.31, ALogP 2.69, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(Cc2ccc(C(F)(F)F)cc2)C(=O)N1O
InChIKey: XQWIAIUMIULJIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 335.28, ALogP 3.4, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(CCc2ccccc2)C(=O)N1O
InChIKey: VNXVBOYKVGHWLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 281.31, ALogP 2.77, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(CCCc2ccccc2)C(=O)N1O
InChIKey: SOVBJVBVPHFNES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by immunosorbent assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 295.34, ALogP 3.16, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CC(=O)CC/C=C(\C)C[C@@H]1C=C(CCC=C(C)C)C(=O)O1
InChIKey: HPYAKDUQYJHSJJ-LEHPZIBWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 290.4, ALogP 4.29, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): CC(C)=CCCC1=C[C@@H](C/C(C)=C/CC[C@@]2(C)C=Cc3cc(O)cc(C)c3O2)OC1=O
InChIKey: BNWXBVSPPVIYFO-LSJFATALSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.57, ALogP 6.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CC(C)=CCCC1=C[C@@H](C/C(C)=C/CC[C@]2(C)C=Cc3cc(O)cc(C)c3O2)OC1=O
InChIKey: BNWXBVSPPVIYFO-URLCLMEBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.57, ALogP 6.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CC(C)=CCCC1=C[C@@H](C/C(C)=C/CC/C(C)=C/CC2=CC(=O)C=C(C)C2=O)OC1=O
InChIKey: PRJQMQHHBMRRQA-LDIVQETISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.57, ALogP 6.06, HBA 4, HBD 0, PSA 60.44, QED 0.24
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CC[C@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
InChIKey: QKXAGRZCXAYBQX-HKRZBUDOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.58, ALogP 7.13, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CC[C@@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
InChIKey: QKXAGRZCXAYBQX-UATDQJHISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 424.58, ALogP 7.13, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): CCN(Cc1cc(NC(C)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: LIEVGFYGPFTXAZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.56, ALogP 5.11, HBA 5, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): CCN(Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: MLOFWAOGDXRTBH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 623.13, ALogP 6.6, HBA 6, HBD 2, PSA 122.24, QED 0.18
Compound (SMILES): CCN(Cc1cc(F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: IHNMBVKYKRGYFQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.49, ALogP 5.29, HBA 4, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): CCN(Cc1cc(S(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: PTOIKQXZYXVBMZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.6, ALogP 4.55, HBA 6, HBD 1, PSA 110.21, QED 0.43
Compound (SMILES): CCN(Cc1cc(C(C)(C)O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: VVGOJQDCPYQQQU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.58, ALogP 5.38, HBA 5, HBD 2, PSA 96.3, QED 0.4
Compound (SMILES): CCN(Cc1cc(C(=O)O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: CJZMMORVMZFBAX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.51, ALogP 4.85, HBA 5, HBD 2, PSA 113.37, QED 0.43
Compound (SMILES): CCN(Cc1cc(-c2cnn(C)c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: RPYZMEMQTMVNLG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change by flow cytometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 1, PSA 84.66, QED 0.53
Compound (SMILES): CCN(Cc1cc(-c2cnc3ccccc3c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: XJASFYLHOFTMBH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change by flow cytometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.59, ALogP 5.96, HBA 4, HBD 1, PSA 79.73, QED 0.31
Compound (SMILES): CCN(Cc1cc(-c2ccc(F)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: PQOBPLIIADMJMH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change by flow cytometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.52, ALogP 4.95, HBA 4, HBD 1, PSA 79.73, QED 0.49
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change by flow cytometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): CCN(Cc1cc(-c2ncc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: XBEGSMBAOUVMHZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change by flow cytometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.55, ALogP 4.21, HBA 6, HBD 1, PSA 101.85, QED 0.47
Compound (SMILES): NCc1ccc(Nc2c(-c3ccccc3)nc3cnccn23)cc1
InChIKey: GBZCNCHIRHIYIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.38, ALogP 3.6, HBA 5, HBD 2, PSA 68.24, QED 0.6
Compound (SMILES): Clc1ccc(Nc2c(-c3ccccc3)nc3cnccn23)cc1
InChIKey: DHSPDEVOVCMOIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.78, ALogP 4.79, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Cc1nc2cnccn2c1Nc1ccc(Cl)cc1
InChIKey: FQRKAHCOBZETOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 258.71, ALogP 3.43, HBA 4, HBD 1, PSA 42.22, QED 0.77