lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O
InChIKey: YNVAHBUBGBLIEY-WGDLNXRISA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Cellular Firefly Luciferase Assay (NFkB): The NF-kB activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293T-luc cellular assay) developed for screening inhibitors of NF-kB. This cell line is stably transfected with a luciferase reporter controlled by an NF-kB dependent promoter. The cell is stimulated with tumor necrosis factor alpha (TNFalpha) which activates NF-kB. NF-kB then binds to one of six promoter regions on the cell's DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): CN(C)c1ccc(C(=O)c2nccc3ccccc23)cc1
InChIKey: VLZCUILURBLEGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.34, ALogP 3.53, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C1N(CCN2CCCc3sccc3C2)CCN1c1cccc(Cl)c1
InChIKey: KAEBDVFJWYJWBA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 375.93, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC1(C)[C@@H]2CC[C@]13CCN(CCN1CCN(c4cccc(Cl)c4)C1=O)C3C2
InChIKey: BLMDJHOZZKURJN-ZDUIXAHXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.96, ALogP 4.48, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)O)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F
InChIKey: KMWHOVQIVXUVNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.38, ALogP 3.75, HBA 6, HBD 2, PSA 89.15, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RIYSTIAKTSURPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 324.22, ALogP 2.76, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): S=C(Oc1ccccc1)N1CCN2CCC1CC2
InChIKey: JVIUVCYMWYSZBP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 262.38, ALogP 2.13, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCN4CCOCC4)CC3)oc(=O)c12
InChIKey: IGHRJMJAQMMXEU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 479.58, ALogP 2.28, HBA 9, HBD 0, PSA 84.17, QED 0.51
Compound (SMILES): Cc1cc(C)c(-c2nnc(NC(=O)c3ccc4c(c3)CCO4)s2)c(C)c1
InChIKey: LOUALGVBZHIPTI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.46, ALogP 4.32, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: PBSMFZCUWJSAAE-BFKIVQBISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 2305.53
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QIYNYHFMXQNYGE-LJRYWARQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 2305.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)[C@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: HUZPUYMOQYASTC-FUNXDGSESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 2293.52
Compound (SMILES): Cc1ccc(N2CCN(CCN(C)C[C@]34CC[C@H](CC3)C4(C)C)C2=O)cc1
InChIKey: VLOIKNXQTLFVIH-OKDJAKQTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.55, ALogP 4.39, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(CCN(C)C[C@]34CC[C@H](CC3)C4(C)C)C2=O)c1
InChIKey: CRSXTGXQBKLMCN-OKDJAKQTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.55, ALogP 4.39, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): Cn1nc(CN[C@H]2CC[C@@H](F)C2)c(Cl)c1-c1cc(F)cc(F)c1
InChIKey: OFBXDLVRMTULIV-MFKMUULPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 343.78, ALogP 4, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCS(C)(=O)=O)c1-c1cc(F)cc(F)c1
InChIKey: QNVXIQBQYKFRNS-PBHICJAKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.48, ALogP 3.16, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1cccc2nc(-c3cccnc3)oc(=O)c12
InChIKey: IAAIIUZOBSSGHE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.25, ALogP 2.56, HBA 4, HBD 0, PSA 55.99, QED 0.65
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCC#N)c1-c1cc(F)cc(F)c1
InChIKey: LJTOZIFFXNLWEQ-PBHICJAKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 362.4, ALogP 4.03, HBA 4, HBD 1, PSA 53.64, QED 0.84
Compound (SMILES): O=C(Oc1cccc(Br)c1)N1CCN2CCC1CC2
InChIKey: KKCIUZRWNHIPHM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 3935 nM (pChEMBL 5.409999847412109)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(Oc1ccccc1Br)N1CCN2CCC1CC2
InChIKey: SBROBAHDWFPQMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CC(=O)N1CCOc2ccc(C(=O)Nc3nnc(-c4c(C)cccc4C)s3)cc21
InChIKey: BUAATPMOGDLUBH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.48, ALogP 3.82, HBA 6, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH incubated 1 hr prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: LLMIBFIKVLEZID-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.47, ALogP 5, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)C3CCN(c4ccncc4)CC3)c21
InChIKey: MVDBPUILKIQRDV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 417.51, ALogP 2.42, HBA 4, HBD 3, PSA 90.12, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIKey: RWXSYKQOSPXQQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 2615 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.42, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): Cc1cccc2nc(-c3cccnc3-n3ccnc3)oc(=O)c12
InChIKey: WIPBFLKTVQUYGG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 304.31, ALogP 2.74, HBA 6, HBD 0, PSA 73.81, QED 0.57
Compound (SMILES): Cc1cccc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12
InChIKey: ZWESQOOMHYUWCU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.4, ALogP 2.31, HBA 6, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1cc(F)ccc1F
InChIKey: IDHQVXAUCQYHMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 450.45, ALogP 4, HBA 6, HBD 1, PSA 78.15, QED 0.5
Compound (SMILES): O=C(Oc1ccc(Br)c(Cl)c1)N1CCN2CCC1CC2
InChIKey: ABBQLVQJXBDEIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.65, ALogP 3.38, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCc1cccc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIKey: QFDBVLBYGMSMEU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 379.42, ALogP 3.11, HBA 6, HBD 1, PSA 96.53, QED 0.74
Compound (SMILES): Cn1cccc1/C=C1\SC(Nc2ccc(Cl)cc2)=NC1=O
InChIKey: HJBCFFKWTPRMHC-LCYFTJDESA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 317.8, ALogP 3.76, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)NCc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZBFBIJHQOZOWOJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.4, ALogP 4.02, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12
InChIKey: BEBVVXKTSRQSQG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.58, ALogP 3.04, HBA 8, HBD 0, PSA 74.94, QED 0.57
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)S/C1=C\C=C\c1ccco1
InChIKey: YXBPMLFSBLWLCH-OXTPFRESSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 330.8, ALogP 4.57, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): N#Cc1cccnc1NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: HYUPCNJXAHVNMI-CVEARBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.44, ALogP 2.73, HBA 5, HBD 2, PSA 95.04, QED 0.68
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2cccc(C)c2)c1
InChIKey: QFVLIKLKPJSXTI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.51, ALogP 5.17, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNS(C)(=O)=O)C(=O)O)c(C)c1
InChIKey: HNGOLHCCYMDFNO-LLVKDONJSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP -0.11, HBA 5, HBD 3, PSA 129.64, QED 0.62
Compound (SMILES): O=C(C1CC1c1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2
InChIKey: QZBYSJNCNQZJAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 331.46, ALogP 5.12, HBA 2, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(C(F)(F)F)nc1)Cc1cc(F)c(F)cc1F
InChIKey: JUMMJPACZXTMNS-HIFRSBDPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.42, ALogP 3.88, HBA 4, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncccn1)Cc1cc(F)c(F)cc1F
InChIKey: DWDQEEKCGYZRIY-KGLIPLIRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.41, ALogP 2.26, HBA 5, HBD 2, PSA 84.14, QED 0.71
Compound (SMILES): O=C(CCC1CSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: VFSBGEYSEWZWLR-BBMPLOMVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 668.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 505.66, ALogP 5.68, HBA 5, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: YMAKLUCZHGNMLT-CVEARBPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): Cc1ccc(C)c2c1[nH]c1nc(SCC(=O)c3ccc(F)cc3)nnc12
InChIKey: DQYPWHLGJDKSCZ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.42, ALogP 4.24, HBA 5, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)Cc2ccccc2)C(=O)O)c(C)c1
InChIKey: QEBKRNHPMHJFHC-QGZVFWFLSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.49, ALogP 1.7, HBA 4, HBD 3, PSA 112.57, QED 0.62
Compound (SMILES): COc1cc(C2CCC2)c2c(=O)oc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)nc2c1
InChIKey: CFOAWNKMMBOXJJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 489.62, ALogP 3.74, HBA 8, HBD 0, PSA 74.94, QED 0.54
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: KRQHPRIBLJFGIT-CVEARBPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 51.63 nM (pChEMBL 7.289999961853027)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): C=Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1
InChIKey: BXXXUWYBQAPFNF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.39, ALogP 2.83, HBA 8, HBD 2, PSA 101.13, QED 0.4
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(C(=O)OC(C)(C)C)cc2)c1
InChIKey: CHSJMBVVQLTUEE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 449.6, ALogP 5.81, HBA 5, HBD 1, PSA 73.22, QED 0.42
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccsc2)C(=O)O)c(C)c1
InChIKey: UUFQFZHPCCVXBA-CQSZACIVSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.49, ALogP 1.83, HBA 5, HBD 3, PSA 112.57, QED 0.66
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): C=Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1
InChIKey: MHZJLCNCTVELCZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 345.81, ALogP 4.27, HBA 6, HBD 0, PSA 60.92, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIKey: WAEFMWFDIQGYNB-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.49, ALogP 4.63, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1
InChIKey: CRHNKCHJUAWGHN-JXMROGBWSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.44, ALogP 5.41, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccoc2)C(=O)O)c(C)c1
InChIKey: ODXFIWBNVIYTGK-CQSZACIVSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.42, ALogP 1.37, HBA 5, HBD 3, PSA 125.71, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCc3ccc(F)cc3)cc2o1
InChIKey: OUGRNQUOCHWEQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.36, ALogP 5.18, HBA 3, HBD 0, PSA 39.44, QED 0.48
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: URYINPOXJIHSDS-PBUARHPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells by competitive binding assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1939.22
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2F)o1)OCc1ccccc1
InChIKey: HKDBPJQAVBFZOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.37, ALogP 3.71, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: RDNLYOYTMRDEBY-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)ccc2c1
InChIKey: RQDMDMIVEPJOKQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.46, ALogP 6.17, HBA 4, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc2ccccc2c1
InChIKey: BWGMSQHDBFKYMB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.44, ALogP 6.16, HBA 3, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1Cl)C(=O)O)c1ccccc1
InChIKey: QAFXDZUTQNNEGI-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.83, ALogP 1.5, HBA 4, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): N=C(N)NCCSC(CC(=O)O)C(=O)O
InChIKey: VKVCLXDFOQQABP-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 235.26, ALogP -0.87, HBA 4, HBD 5, PSA 136.5, QED 0.22
Compound (SMILES): COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCCO
InChIKey: BLTLXYPXNRPQJN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.45, ALogP 4.38, HBA 6, HBD 2, PSA 80.68, QED 0.53
Compound (SMILES): COc1ccccc1S(=O)(=O)N[C@H](CNC(=O)c1ccccc1)C(=O)O
InChIKey: JIQSSKVJUDNCCU-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 378.41, ALogP 0.86, HBA 5, HBD 3, PSA 121.8, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: QMIRZNGEMIBCFH-LHHJGKSTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 427.33, ALogP 6.87, HBA 3, HBD 0, PSA 35.53, QED 0.29
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(C(=O)c4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: MCWBJWOTAYKTQB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.62, ALogP 4.28, HBA 8, HBD 2, PSA 131.11, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2cc(Oc3ccc(CC(C)(Oc4ccccc4)C(=O)O)cc3)nc(N)n2)CC1
InChIKey: QXEQNOFQVNYCAC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 583.65, ALogP 4.29, HBA 9, HBD 2, PSA 140.34, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-DXWKFQSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]PE2I from rat DAT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CN(C)Cc1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: GNHFCYDJPFQHDJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 438.45, ALogP 5.33, HBA 4, HBD 1, PSA 49.64, QED 0.46
Compound (SMILES): COC[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: NAZBWHWYNHSOLQ-NLMMLZCASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 347.5, ALogP 2.86, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(Nc1ccc2nc(C3CC3)c(C3CC3)n2c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AXFYSAQZJQZXEE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.49, ALogP 7.03, HBA 3, HBD 1, PSA 46.4, QED 0.35
Compound (SMILES): O=C(Nc1ccc2nc(C3CC3)c(CO)n2c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GNECQVHJXPINQL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.45, ALogP 5.64, HBA 4, HBD 2, PSA 66.63, QED 0.41
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: BZZBCLLALATNIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.88, ALogP 3.19, HBA 6, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: ZGQXJAMXZIFYHC-VEXGUOEKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 409.55, ALogP 4.82, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5ccccn5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: PWDQXQVTQXZIAJ-FPXNRHASSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.54, ALogP 4.08, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cn4)cc3)cn12
InChIKey: VFNRUOWKNHQHFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 402.89, ALogP 5.49, HBA 4, HBD 1, PSA 59.29, QED 0.49
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)cn4)cc3)cn12
InChIKey: WFUOLLRAIUACIG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.43, ALogP 4.97, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIKey: CUGWLHXAPKQSFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.44, ALogP 3.16, HBA 6, HBD 5, PSA 135.96, QED 0.41
Compound (SMILES): COc1ncc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1
InChIKey: ZTDAUYAGQDTMES-NTRGXQNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.56, ALogP 3.48, HBA 5, HBD 1, PSA 75.55, QED 0.79
Compound (SMILES): Cc1c2c(c(NC(=O)C(C)(C)C)c(C)c1NS(C)(=O)=O)N(C)CC2
InChIKey: CSUFHLNECBNNEF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 353.49, ALogP 2.65, HBA 4, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): CCCCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: RBKNPTJINPQTRO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.6, ALogP 4.21, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1
InChIKey: OVJIHFBAXJKTRF-SSDOTTSWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 317.8, ALogP 3.65, HBA 4, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5cccnc5)ccc4c23)C(=O)N1
InChIKey: TYUFCPFOZWXAQL-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.44, ALogP 4.06, HBA 5, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): O=C(CCl)Nc1ccc(Cl)cc1NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: QGPYDVYBXCUEJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 = 27830 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.21, ALogP 3.6, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): O=C1CN(S(=O)(=O)c2c(Cl)cccc2Cl)c2cc(Cl)ccc2N1
InChIKey: CCGNXTIFGIVEEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 391.66, ALogP 3.79, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: RDDOUZYTYQTOLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.64, ALogP 3.53, HBA 4, HBD 1, PSA 71.93, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c(O)c1
InChIKey: YRRCANFVAJKRKS-AREMUKBSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 501.6, ALogP 4.55, HBA 4, HBD 2, PSA 72.88, QED 0.5
Compound (SMILES): C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1)c1ccccc1
InChIKey: FYJDUABSMKOHTB-ZJGIAAPESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.74, ALogP 5.71, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): O=C(O)/C=C(/CCc1ccc(Cl)cc1)c1ccccc1
InChIKey: LLJYFDRQFPQGNY-QINSGFPZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to human PDPK1 Y288G/Q292A mutant expressed in insect cell system assessed as substrate phosphorylation by isothermal titration calorimetry
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 286.76, ALogP 4.44, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)cn3)cn12
InChIKey: WIDCKLCQXPEKSY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.43, ALogP 4.97, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)Nc2cc(Cl)ccc2NC(=O)CCl)c1
InChIKey: YTPSGZZKPBEICZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 387.29, ALogP 3.93, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): O=C(O)/C=C(/CCc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: SHNYYAODTRQAGP-QINSGFPZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to PDK1 (50 to 359) by isothermal titration calorimetry
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 320.31, ALogP 4.81, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(C1CCC1)[C@H]1CCNC1
InChIKey: CZVBECXOXXYCQD-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 312.34, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JQNVCUBPURTQPQ-XDWLXSIGSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 480.64, ALogP 1.71, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): Cc1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: KMEIRKGQUYYTLI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.8, ALogP 6.84, HBA 3, HBD 1, PSA 29.85, QED 0.48
Compound (SMILES): O=C(O)/C=C(/CCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: XGBWBJDXCQENJD-KAMYIIQDSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to PDK1 (50 to 359) by isothermal titration calorimetry
Measurement: Kd = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 321.2, ALogP 5.09, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)C)c2c1CCN2C
InChIKey: ZDPPDHDQFQXPAR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 260.38, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: PYKUTRHZEJHOFS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330.52, ALogP 5.23, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CC(=O)Nc3ccc(Cl)cc32)c1
InChIKey: XVGMCKFDYWMIMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 347.78, ALogP 2.36, HBA 4, HBD 1, PSA 90.27, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIKey: CTMRNVLOBOSBEA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 361.46, ALogP 2.76, HBA 4, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CC1(O)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: FCHJSDYCHUGMSA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.47, ALogP 2.91, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: VYFXHSXKRHXJND-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.5, ALogP 3.56, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1
InChIKey: CDXMMRJEJVMJPN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 500.5, ALogP 5.03, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): CCN(CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1
InChIKey: URCUNNAOYXRFNW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 514.52, ALogP 5.34, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): CCCCCCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: BSOCEVPQNVIKAK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.68, ALogP 7.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIKey: LAGQNGWYNLUQRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 648.86
Compound (SMILES): CN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: SKAPWNQXRANDFK-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 296.37, ALogP 2.91, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(C1CCC1)[C@H]1CCNC1
InChIKey: RVLRGNBXYBRGGM-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 336.44, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCN(CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F
InChIKey: SPHIVBVCYHSZNE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 532.51, ALogP 5.48, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): Cc1c(CNC2CCCC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: OLISMADMBSPGGN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.81, ALogP 7.45, HBA 2, HBD 1, PSA 16.96, QED 0.44