lovingscience/chembl-v37-raw-activities huggingface dataset:
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 in presence of 1% bovine serum albumin
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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 in presence of 1% bovine serum albumin
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
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 in presence of 1% bovine serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 in presence of 1% bovine serum albumin
Measurement: IC50 = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.6, ALogP 3.19, HBA 7, HBD 2, PSA 125.9, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O
InChIKey: JEEILHAWJQTJII-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 HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [20-3H]phorbol 12,13-dibutyrate binding to human PKCalpha by scintillation counting based poly(ethylene) glycol precipitation assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
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 whole blood by competitive binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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 whole blood by competitive binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 whole blood 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 whole blood by competitive binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 whole blood by competitive binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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 whole blood 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): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PFMPKMYQXOCJMI-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.62, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.4
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: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 486.11, ALogP 3.7, HBA 6, HBD 2, PSA 81.33, QED 0.65
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 human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 550.7, ALogP 7.36, HBA 4, HBD 3, PSA 99.87, QED 0.13
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 assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
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 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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 assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 6500 nM (pChEMBL 5.186999797821045)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 1400 nM (pChEMBL 5.854000091552734)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
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 in presence of 1% bovine serum albumin
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
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 in presence of 1% bovine serum albumin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 in presence of 1% bovine serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 in presence of 1% bovine serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
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 WIN-55212-stimulated U2OS cells assessed as reduction in forskolin-mediated cAMP level after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 6947 nM (pChEMBL 5.159999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.73, ALogP 3.08, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: WUJYPVNMPHGXKX-SANMLTNESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.65, ALogP 5.66, HBA 4, HBD 2, PSA 78.09, QED 0.35
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](N5CCCC5=O)CC4)nc3cc2Cl)CC1
InChIKey: IKTSAJDKFAUOAJ-WVQHILGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 476.09, ALogP 4.77, HBA 5, HBD 1, PSA 55.47, QED 0.67
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](C(=O)NC)CC4)nc3cc2Cl)CC1
InChIKey: DJYBISQALHOGEU-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.05, ALogP 4.15, HBA 5, HBD 2, PSA 64.26, QED 0.72
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](S(C)(=O)=O)CC4)nc3cc2Cl)CC1
InChIKey: RIQBOXPEDVGJOO-WEHONNDLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.09, ALogP 4.2, HBA 6, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnn(C)n5)CC4)nc3cc2Cl)CC1
InChIKey: RZCBOZFAZHVGKU-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.07, ALogP 4.09, HBA 8, HBD 1, PSA 78.76, QED 0.6
Compound (SMILES): CC[C@@H](C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QVIHYKVCLQHDII-SXSDINLZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 556.87, ALogP 9.26, HBA 4, HBD 1, PSA 72.56, QED 0.21
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XZGDXOVFZQCZHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.53, ALogP 3.08, HBA 3, HBD 3, PSA 108.93, QED 0.43
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VNIVOHLQTOOUNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): c1ccc(-n2cccn2)c([C@@H]2Cc3nccn3C2)c1
InChIKey: IPPGENORPYHMGX-GFCCVEGCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 2.41, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: FKMTZJPWARGCCN-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.26, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CNS(=O)(=O)CCc1ccccc1[C@@H]1Cc2nccn2C1
InChIKey: FQZYLYAFBBAGRL-CYBMUJFWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 1.31, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CNC(=O)c1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: PIDATBLWKGYAEW-MRXNPFEDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 3.25, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2cncnc2)c1
InChIKey: LOWJTSZIULCLQH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncnc2)c(C2Cc3nccn3C2)c1
InChIKey: VQAGIJGIBIOPGW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DVPZNDPOWUEVAP-UKSTWOGXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.84, ALogP -0.87, HBA 10, HBD 4, PSA 148.57, QED 0.37
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTDBNJKMVASAKC-LNNUBQDUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.42, ALogP -1.22, HBA 10, HBD 4, PSA 148.57, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: FQWZTIDTWFNEQD-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.65, ALogP 3.8, HBA 6, HBD 2, PSA 116.25, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: ZZLSYACKYTYUGI-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 488.61, ALogP 4.04, HBA 5, HBD 2, PSA 113.01, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O)CC1
InChIKey: JBRUWWLFDQFJLX-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 492.57, ALogP 3.87, HBA 5, HBD 2, PSA 113.01, QED 0.63
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O
InChIKey: ZATLZAYAHAWNSF-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 HEK293 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 393.46, ALogP 4.04, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O
InChIKey: UKRJUUUJFSJSEM-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 HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.51, ALogP 2.18, HBA 6, HBD 1, PSA 76.46, QED 0.78
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1
InChIKey: VBFDXISBVLMYKY-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 HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.47, ALogP 3.75, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1
InChIKey: VBFDXISBVLMYKY-RUCARUNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5255 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.47, ALogP 3.75, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1
InChIKey: VBFDXISBVLMYKY-UWUNEBHHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.47, ALogP 3.75, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3c(Cl)ccc(Cl)c32)c1
InChIKey: NPOMIKJMXRXVAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.17, ALogP 3.73, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)c1
InChIKey: MPWSPRAQUFVMBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(-c3cccnc3)c2)cs1
InChIKey: YSZKSMMSKUUKKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(C#N)c2)cs1
InChIKey: YPCGRVYMABSMOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 0.813 nM (pChEMBL 9.09000015258789)
Descriptors: MW 242.28, ALogP 2.86, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)c(F)c2)cs1
InChIKey: WSZDFPKNUKEBNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: QMYLVINSXJQURM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 255.25, ALogP 2.65, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnnn5C)CC4)nc3cc2Cl)CC1
InChIKey: DLGAGPFJWVXJOR-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 475.07, ALogP 4.09, HBA 8, HBD 1, PSA 78.76, QED 0.6
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nc(C)no5)CC4)nc3cc2Cl)CC1
InChIKey: FCVWUDUFOJNPPC-QXONSOMPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 475.06, ALogP 5.26, HBA 7, HBD 1, PSA 74.08, QED 0.54
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnco5)CC4)nc3cc2Cl)CC1
InChIKey: HGKNLNTUOBXSNA-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 461.04, ALogP 4.95, HBA 7, HBD 1, PSA 74.08, QED 0.58
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnc(C)o5)CC4)nc3cc2Cl)CC1
InChIKey: HQWTVKFLZGDJRG-QXONSOMPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.06, ALogP 5.26, HBA 7, HBD 1, PSA 74.08, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: COBHXZIKLYWMLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.43, ALogP 2.98, HBA 6, HBD 2, PSA 98.12, QED 0.55
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: XOGGWMKIGUYGPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 422.42, ALogP 3.12, HBA 6, HBD 2, PSA 98.12, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: QZLKZEZKQRUHEU-NDEPHWFRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG tagged HDAC2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.66, ALogP 5.86, HBA 4, HBD 4, PSA 125.89, QED 0.15
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(F)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OETVVGBMHOOXEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(F)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HBXBBHXUSQPMDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RYGGOOLZVZYLTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(Cl)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FWCNJBJALAVNNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Fc1cccc(-c2cncnc2)c1C1Cc2nccn2C1
InChIKey: MXXSIQQCMWZCJR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2ncco2)c1
InChIKey: BFDKAMOCQFIESP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.28, ALogP 3.02, HBA 4, HBD 0, PSA 43.85, QED 0.72
Compound (SMILES): Fc1ccc(-c2ncco2)c(C2Cc3nccn3C2)c1
InChIKey: NOCWBSIDJYRURZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 269.28, ALogP 3.02, HBA 4, HBD 0, PSA 43.85, QED 0.72
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2ccn[nH]2)c1
InChIKey: BXJSKCZBNVAQEJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.3, ALogP 2.75, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): Fc1ccc(-c2ccn[nH]2)c(C2Cc3nccn3C2)c1
InChIKey: FRRVMSCOMUYFGM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.3, ALogP 2.75, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): Fc1ccc(-n2cccn2)c(C2Cc3nccn3C2)c1
InChIKey: JODPZPWJZRBJSA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.3, ALogP 2.55, HBA 4, HBD 0, PSA 35.64, QED 0.72
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-n2cccn2)c1
InChIKey: PUGMNVJZHKJJKF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.3, ALogP 2.55, HBA 4, HBD 0, PSA 35.64, QED 0.72
Compound (SMILES): O=C(CCCCCCC(=O)Nc1nc(-c2ccccc2)cs1)NO
InChIKey: BDTAPZUZFJRPNM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.44, ALogP 3.59, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
InChIKey: DRRQFLRBTKPRMM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.46, ALogP 3.18, HBA 6, HBD 4, PSA 117.34, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)NO
InChIKey: MIYLHRAVWYBTPV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.42, ALogP 4.14, HBA 3, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: VETFNWHZDHZTFS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.43, ALogP 3.27, HBA 7, HBD 3, PSA 117.35, QED 0.31
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCc3cc(C(=O)NO)no3)n2)c1
InChIKey: VEZHOKIXUARAOE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.45, ALogP 2.85, HBA 8, HBD 4, PSA 143.37, QED 0.2
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: QMVNJTOFWDRCOS-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 518.63, ALogP 4.13, HBA 6, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)o2)C(=O)O)CC1
InChIKey: ODFVFJFBRZDWIG-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.54, ALogP 4.34, HBA 6, HBD 2, PSA 126.15, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(F)c(F)c3)o2)C(=O)O)CC1
InChIKey: XQOVFBQWUQFERK-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.52, ALogP 3.6, HBA 6, HBD 2, PSA 126.15, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)o2)C(=O)O)CC1
InChIKey: LMPLLQMOSWHDKU-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.55, ALogP 3.05, HBA 8, HBD 2, PSA 144.61, QED 0.6
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VBFFANNJTGEFOZ-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1045.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: FMTFMWIPJWCITH-KDXYNCTASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1121.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ORQINEDWOQZNMO-KDXYNCTASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1155.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OOUIFVDOTISXSC-LBADJZPHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1171.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: MVJFCZXJQXNACR-LBADJZPHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1171.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HIENMXAWDRUYEL-KDXYNCTASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1166.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: GHDRCRPYONKAQM-XJIZABAQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1133.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: KXOUSQMYOTXSID-CUBAGAGOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1102.4
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: IIYIIIMKUDAFCY-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 HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.46, ALogP 3.89, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: IIYIIIMKUDAFCY-RHDGDCLCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.46, ALogP 3.89, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: IIYIIIMKUDAFCY-GLRZTSSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.46, ALogP 3.89, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79