lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)NCC#CN1C(=O)[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]1c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NXKQCLGJGYHISK-LGVKIFKBSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 622.62, ALogP -0.38, HBA 10, HBD 6, PSA 203.16, QED 0.15
Compound (SMILES): O=C([C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1ccccc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: CLLBYTVFTFAAOX-IAPPQJPRSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.59, ALogP 5.27, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): CC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIKey: HRZLSHMJWBKYGI-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 504.68, ALogP 4.04, HBA 4, HBD 1, PSA 72.96, QED 0.64
Compound (SMILES): Cn1c(N(Cc2ccc(OCCCC(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OC3CCCC3)ccc21
InChIKey: WWFFQFGDDPKKRY-DIVCQZSQSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 561.77, ALogP 7.75, HBA 6, HBD 1, PSA 76.82, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NS(=O)(=O)N2CC3(CCN(C(=O)OCCc4ccccc4)CC3)c3ccccc32)cc1
InChIKey: YVSFYLORIIGSTC-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 575.73, ALogP 5.19, HBA 5, HBD 1, PSA 96.02, QED 0.44
Compound (SMILES): Cc1cc(Cl)cc(C)c1OCc1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QCSZIGKHCCXOKT-CMDGGOBGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 566.48, ALogP 8.75, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(COc2ccc3ccccc3c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CLZDIWSEPUKLDL-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 554.04, ALogP 8.63, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): CC(C)c1onc(COc2cccc3ccccc23)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: FFCPZTKDXKAQNP-BUHFOSPRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 554.04, ALogP 8.63, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIKey: KDHWEMULLOVCEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.23, ALogP 0.55, HBA 10, HBD 0, PSA 157.34, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UEUDKUYERJQILK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.87, ALogP 3.17, HBA 11, HBD 0, PSA 162.27, QED 0.21
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1
InChIKey: OMKBGTGZWMRDAZ-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 523.68, ALogP 3.86, HBA 7, HBD 2, PSA 116.25, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCNCC3)s2)cc1
InChIKey: WKPWAURYICIYJL-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.56, ALogP 2.21, HBA 6, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(N4CCCCC4)cc3)s2)C(=O)O)CC1
InChIKey: XGIFEMLRFPKIQV-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 563.74, ALogP 4.78, HBA 7, HBD 2, PSA 116.25, QED 0.5
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(C)(=O)=O)CC3)s2)cc1
InChIKey: LBRZHKNWLBUBRK-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 502.64, ALogP 2.22, HBA 7, HBD 2, PSA 130.08, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(Cc4ccccc4)CC3)s2)cc1
InChIKey: BLICXPFZFCNEIS-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 514.67, ALogP 4.46, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(CC(C)C)CC3)s2)cc1
InChIKey: XUPXHPTUIUTEGR-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 480.65, ALogP 3.91, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(CC(C)(C)C)CC3)s2)cc1
InChIKey: PJSCGRJWOYRILP-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 494.68, ALogP 4.3, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): N[C@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): N[C@H](CO)C(=O)N1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: NRZLSBWIFONJBN-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.39, ALogP 0.59, HBA 6, HBD 2, PSA 87.1, QED 0.72
Compound (SMILES): O=C(O)CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HCRXUFYSLPXCDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 271.32, ALogP 1.44, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1F
InChIKey: CUYLHLLGYQTBBV-OSWQYVSFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)c(F)c1
InChIKey: XPXXEINDRPZKBX-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)cc1
InChIKey: HPQWCXZTMUQQRZ-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 551.03, ALogP 4.98, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1c(=O)c(O)cc2ccccc21
InChIKey: JNSLETLNIMHXEX-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 175.19, ALogP 1.24, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=c1[nH]c2ccc(F)c(Cl)c2cc1O
InChIKey: SJNYFCFQCNCHDD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 213.59, ALogP 2.03, HBA 2, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): O=c1[nH]c2ncc(F)c(Cl)c2cc1O
InChIKey: BSGAHEAYDORVHJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 214.58, ALogP 1.42, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human DDO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1
InChIKey: SHUWVKITGZAIMD-CLJLJLNGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.61, ALogP 4.23, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccc(C(C)C)cc2)[C@H](O)CC3)c1
InChIKey: YSJNEZAOPRPMAD-CLJLJLNGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.61, ALogP 4.4, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](O)CC3)c1
InChIKey: DZLOLQBOFITCTA-CLJLJLNGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.64, ALogP 4.57, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CCN1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)CC1
InChIKey: BXEZVGPBFXFSKW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 352.94, ALogP 4.25, HBA 4, HBD 1, PSA 35.16, QED 0.84
Compound (SMILES): CCN1CCN(c2cc3[nH]c(SC(C)(C)CCNC(=O)OC)nc3cc2Cl)CC1
InChIKey: KSCWTTCOLGDTCV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.01, ALogP 3.98, HBA 6, HBD 2, PSA 73.49, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(C)(Sc2nc3cc(Cl)c(N4CCN(CC)CC4)cc3[nH]2)CC1
InChIKey: ZUPHLBSFYJTEQV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 466.05, ALogP 4.46, HBA 6, HBD 1, PSA 64.7, QED 0.7
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@H](NC(=O)OC)CC4)nc3cc2Cl)CC1
InChIKey: ZMCNDHKXQWQHCC-FVUUGDKNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 466.05, ALogP 4.51, HBA 6, HBD 2, PSA 73.49, QED 0.68
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2Cl)CC1
InChIKey: ZMCNDHKXQWQHCC-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 466.05, ALogP 4.51, HBA 6, HBD 2, PSA 73.49, QED 0.68
Compound (SMILES): CC1(c2ccc(CCC(=O)NCc3cc(F)c(NS(C)(=O)=O)c(C#N)c3)cc2)CC1
InChIKey: UZXRHXHLQYNXCP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.52, ALogP 3.37, HBA 4, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(CCC(=O)NCc3cc(F)c(NS(C)(=O)=O)c(C#N)c3)ccc21
InChIKey: OBYNSUOEFOEMDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.63, ALogP 4.67, HBA 4, HBD 2, PSA 99.06, QED 0.6
Compound (SMILES): Cc1ccc(CCC2CCC(CNC(=O)c3cn[nH]c3)CN2C(=O)OCc2ccccc2)cc1
InChIKey: VZDIBVCUMMBYGQ-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 460.58, ALogP 4.5, HBA 4, HBD 2, PSA 87.32, QED 0.52
Compound (SMILES): CC1(C(=O)O)COc2ccc(CCN(CCCCC3CCCCC3)C(=O)Nc3ccc(SC(F)(F)F)cc3)cc2O1
InChIKey: VSQGNRJKUUSSJA-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 594.7, ALogP 7.74, HBA 5, HBD 2, PSA 88.1, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCCCC2)CN3c2ccccc2)cc1
InChIKey: BNIJUNMGPGDSQV-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.69, ALogP 4.28, HBA 4, HBD 0, PSA 64.17, QED 0.61
Compound (SMILES): CC(C)c1onc(CSc2nnnn2C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: MGRUGMCSOGZDHZ-BQYQJAHWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 526.02, ALogP 5.71, HBA 9, HBD 1, PSA 116.16, QED 0.2
Compound (SMILES): CC(C)c1onc([C@H]2C[C@@H]2c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: WFCRESRTSNTUAR-XSOUEMDHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 coactivator peptide recruitment by cell free FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.91, ALogP 9.48, HBA 4, HBD 1, PSA 72.56, QED 0.2
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CCC3)cc2Cl)c1
InChIKey: HQCOQYGJAPTGIE-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 554.86, ALogP 9.02, HBA 4, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1[C@@H]1Cc2nccn2C1
InChIKey: KMOFNRDXTFJLAO-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 209.25, ALogP 2.09, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): c1ccc(-c2ccccc2[C@@H]2Cc3nccn3C2)cc1
InChIKey: NGKTVUYBFUWABZ-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 260.34, ALogP 3.89, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1
InChIKey: GGRHCGFYZFFSLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.36, ALogP 2.32, HBA 8, HBD 0, PSA 131.04, QED 0.33
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)c1ccccc1OC(C)=O
InChIKey: ANVXVUURHCLAID-DPHDRGAJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.37, ALogP 1.56, HBA 9, HBD 0, PSA 129.8, QED 0.12
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC[C@@H]1CCCN1/[N+]([O-])=N/OCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: KMUHLVCSUZQSGK-MKAZSPSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573, ALogP 4.18, HBA 10, HBD 0, PSA 134.73, QED 0.09
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: SJAGHGUEEOPKBG-UIDLNEBMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.49, ALogP 3.33, HBA 7, HBD 0, PSA 103.5, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)s2)C(=O)O)CC1
InChIKey: AOBTZEZFLADCMR-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 480.61, ALogP 3.79, HBA 6, HBD 2, PSA 113.01, QED 0.65
Compound (SMILES): CCOc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)c1
InChIKey: CIXCMGCFZKHJDV-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1OC
InChIKey: OXUYNOUZQXZGFK-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 540.66, ALogP 3.81, HBA 8, HBD 2, PSA 131.47, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccncc3)s2)C(=O)O)CC1
InChIKey: GBXQLEQZNNXPFU-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.6, ALogP 3.19, HBA 7, HBD 2, PSA 125.9, QED 0.65
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: FEIXZFKKQUZLPW-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 585.48, ALogP 5.64, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O
InChIKey: JEEILHAWJQTJII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.48, ALogP 1.79, HBA 6, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)c1cc2cccnc2n(Cc2ccccc2)c1=O
InChIKey: QXPPSINZOIXLQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 361.45, ALogP 3.51, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O
InChIKey: LFNQTZRVNLJMDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 379.44, ALogP 3.65, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(F)cccc21
InChIKey: JRBCYHHOGYHRSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.14, ALogP 3.32, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: MJQUEDHRCUIRLF-TVIXENOKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from human recombinant PKCdelta expressed in Sf9 cells by liquid scintillation counting
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 905.04, ALogP 4.28, HBA 17, HBD 4, PSA 240.11, QED 0.08
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: AJRKSLWLFLTFCK-CUNXSJBXSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid from VLA4 in human Jurkat cells washed with Hepes buffer by competitive binding assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 674.39, ALogP 5.3, HBA 6, HBD 3, PSA 145.77, QED 0.28
Compound (SMILES): N[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)N(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: CGYFLQMZKNWLEB-XGRCMKMKSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid from VLA4 in human Jurkat cells washed with Hepes buffer by competitive binding assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 675.38, ALogP 3.85, HBA 7, HBD 4, PSA 171.79, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](N3CCC3)CN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: DWWRBBBYJCGWGH-YNJKOYDBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid from VLA4 in human Jurkat cells washed with Hepes buffer by competitive binding assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 715.44, ALogP 4.6, HBA 7, HBD 3, PSA 149.01, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](N3CCC3)CN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: DWWRBBBYJCGWGH-OPXMRZJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid from VLA4 in human Jurkat cells washed with Hepes buffer by competitive binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 715.44, ALogP 4.6, HBA 7, HBD 3, PSA 149.01, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](N3CCCC3)CN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: IZGCHFAIPPDHJS-NYMACZPPSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid from VLA4 in human Jurkat cells washed with Hepes buffer by competitive binding assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 729.47, ALogP 4.99, HBA 7, HBD 3, PSA 149.01, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](N3CCCCC3)CN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: YAEVLJNHQBMRGU-ICTDUYRTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid from VLA4 in human Jurkat cells washed with Hepes buffer by competitive binding assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 743.5, ALogP 5.38, HBA 7, HBD 3, PSA 149.01, QED 0.25
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](NC3CCC3)CN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: JZVURHUDNORTIE-NYMACZPPSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid from VLA4 in human Jurkat cells washed with Hepes buffer by competitive binding assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 729.47, ALogP 5.03, HBA 7, HBD 4, PSA 157.8, QED 0.21
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](NC3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: USYYNLPEWBGIMJ-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 685.59, ALogP 3.6, HBA 8, HBD 4, PSA 181.59, QED 0.23
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@@H](NC2CCC2)CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: FEUFUIYJXCOHJM-UIUQJESISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 757.52, ALogP 5.51, HBA 8, HBD 3, PSA 146.8, QED 0.21
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@@H](NC2CCC2)CN1S(=O)(=O)c1cccc(C#N)c1
InChIKey: YNSVZSPFLAGJJY-MHZHKKNFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 713.64, ALogP 4.08, HBA 9, HBD 3, PSA 170.59, QED 0.23
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PFMPKMYQXOCJMI-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.62, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1
InChIKey: PGLNHGAPUYXBAT-VSGBNLITSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.67, ALogP 5.01, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CCN1CCN(c2cc3[nH]c(SC4(C)CCC(NC(=O)OC)C4)nc3cc2Cl)CC1
InChIKey: CDOAKUQOANRBJU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.02, ALogP 4.12, HBA 6, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(C)=O)CC4)nc3cc2Cl)CC1
InChIKey: PIINFVJVFRCBPD-CIEDQVTBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 450.05, ALogP 4.29, HBA 5, HBD 2, PSA 64.26, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](N(C)C(C)=O)CC4)nc3cc2Cl)CC1
InChIKey: XDEIWEDXCSPRJV-QBNMFFNISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 464.08, ALogP 4.63, HBA 5, HBD 1, PSA 55.47, QED 0.7
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NS(C)(=O)=O)CC4)nc3cc2Cl)CC1
InChIKey: DGQCODLOOZUGMQ-WEHONNDLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 486.11, ALogP 3.7, HBA 6, HBD 2, PSA 81.33, QED 0.65
Compound (SMILES): CN1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O
InChIKey: UCQVHLLQZAJAAG-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 52853 nM (pChEMBL 4.28000020980835)
Descriptors: MW 283.29, ALogP 1.6, HBA 3, HBD 1, PSA 73.48, QED 0.64
Compound (SMILES): CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QLYKJCMUNUWAGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): CC(NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: MRECCTXLXCELBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 457.95, ALogP 6.31, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): CC(NC(=O)C(C)(C)Oc1ccc(Cl)cn1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: VQOOAQMFUGGWKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 457.4, ALogP 6.08, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): CC(NC(=O)C(C)(C)Oc1cccc(Cl)c1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: WADFFGDAIJGNFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.41, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): O=C(c1cccc2ccccc12)N1CC(C(=O)N2CCC3(C=Cc4ccccc43)CC2)CC(c2ccccc2)C1
InChIKey: MFYOJXZFPPJOTE-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 526.68, ALogP 6.67, HBA 2, HBD 0, PSA 40.62, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: ISRLBVVRURBWCS-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.7, ALogP 7.36, HBA 4, HBD 3, PSA 99.87, QED 0.13
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: WOSBHMZOLQKCOL-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 538.65, ALogP 6.46, HBA 4, HBD 4, PSA 120.1, QED 0.14
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: OFYAQDFGKZCKDM-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 553.66, ALogP 5.88, HBA 5, HBD 5, PSA 132.13, QED 0.07
Compound (SMILES): CONC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: UXISUTRBQDULNG-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 567.69, ALogP 6.06, HBA 5, HBD 4, PSA 121.13, QED 0.1
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NS(C)(=O)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: DVBIJVGEIDAEDU-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 615.76, ALogP 5.45, HBA 6, HBD 4, PSA 146.04, QED 0.13
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NS(=O)(=O)C(F)(F)F)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: JTOANAIBIIQMCT-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 669.73, ALogP 6.34, HBA 6, HBD 4, PSA 146.04, QED 0.11
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: QYLUVXRSDYIGOJ-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 551.69, ALogP 6.12, HBA 4, HBD 4, PSA 111.9, QED 0.14
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CCCC3)cc2Cl)c1
InChIKey: GZSTXZLSFZKRAF-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.88, ALogP 9.41, HBA 4, HBD 1, PSA 72.56, QED 0.21
Compound (SMILES): CCC(CC)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: YSJDVBZGXIIDCO-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 coactivator peptide recruitment by cell free FRET assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 570.9, ALogP 9.65, HBA 4, HBD 1, PSA 72.56, QED 0.19
Compound (SMILES): CC[C@H](C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QVIHYKVCLQHDII-DVQDXYAYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 556.87, ALogP 9.26, HBA 4, HBD 1, PSA 72.56, QED 0.21
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2cncnc2)c1
InChIKey: OUQNCXBFEAQBPY-GFCCVEGCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 262.32, ALogP 2.68, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2ncco2)c1
InChIKey: MIWWMVGPFZMLEG-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 251.29, ALogP 2.88, HBA 4, HBD 0, PSA 43.85, QED 0.7
Compound (SMILES): c1ccc([C@H]2Cc3nccn3C2)c(-c2ncco2)c1
InChIKey: MIWWMVGPFZMLEG-NSHDSACASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 251.29, ALogP 2.88, HBA 4, HBD 0, PSA 43.85, QED 0.7
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2nccs2)c1
InChIKey: IXNQNKUBBRFMIS-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 267.36, ALogP 3.35, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1cncc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: JVQZWPGHLBOWKN-CQSZACIVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 261.33, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1ccc([C@@H]2Cc3nccn3C2)c(-c2ccncc2)c1
InChIKey: PEIDTOAIWXQRBC-CQSZACIVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.33, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cn1cc(-c2ccccc2[C@@H]2Cc3nccn3C2)cn1
InChIKey: QUSFXAATAPEOAD-GFCCVEGCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 264.33, ALogP 2.62, HBA 4, HBD 0, PSA 35.64, QED 0.71
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O
InChIKey: NPGZZLCILZSYOC-KJUCIFOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.39, ALogP -0.55, HBA 9, HBD 3, PSA 128.34, QED 0.59
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@@H]1O
InChIKey: NPGZZLCILZSYOC-UNCBZGBMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.39, ALogP -0.55, HBA 9, HBD 3, PSA 128.34, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccn3)s2)C(=O)O)CC1
InChIKey: XPHVGSCFPZLZJB-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.6, ALogP 3.19, HBA 7, HBD 2, PSA 125.9, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cn1
InChIKey: RTLFSPXRTHASTA-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.62, ALogP 3.2, HBA 8, HBD 2, PSA 135.13, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2cc3ccccc3o2)C(=O)O)CC1
InChIKey: CFQILWOWWHSROR-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 438.5, ALogP 2.81, HBA 6, HBD 2, PSA 126.15, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2cc3ccccc3s2)C(=O)O)CC1
InChIKey: KTIMJJDBQYPXFT-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 454.57, ALogP 3.28, HBA 6, HBD 2, PSA 113.01, QED 0.72
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC2CCCCC2)cc2cccnc21
InChIKey: QXXKICBQBROVQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.43, ALogP 3.26, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: PTUSEGDNDWRYFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2R expressed in U2OS cells assessed as beta-arrestin-GFP binding to receptor after 25 mins by fluorescent microscopy
Measurement: EC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 398.51, ALogP 2.04, HBA 6, HBD 1, PSA 76.46, QED 0.83
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cc2cccnc2n(Cc2ccccc2)c1=O
InChIKey: SHVOOPWAUHCAOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.44, ALogP 3.56, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2cccnc2n(Cc2ccccc2)c1=O
InChIKey: UZDCDPBGFHFYRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.47, ALogP 3.9, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c32)cc1
InChIKey: JPDZFRYNNPDBLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 301.73, ALogP 3.08, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Br)cc1
InChIKey: MHNHNRZYXRGIGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 330.18, ALogP 3.49, HBA 2, HBD 0, PSA 37.38, QED 0.79