lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1OC)CC2
InChIKey: BXLSIUXUNIEEJB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.55, ALogP 7.05, HBA 3, HBD 0, PSA 27.69, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2cc1
InChIKey: HMOXHHMJBYTUJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.55, ALogP 7.05, HBA 3, HBD 0, PSA 27.69, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2c(OC)c1
InChIKey: CDFKRQXFXHECQG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.58, ALogP 7.06, HBA 4, HBD 0, PSA 36.92, QED 0.32
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C\CC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: GWIYMTPPSOQSMX-FSSMAUAUSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): C/C(=C\CC(P(=O)(O)O)P(=O)(O)O)CC/C=C(\C)CNc1ccccc1C(=O)O
InChIKey: MURKFXDJULFOKR-KIYZNAMYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.36, ALogP 3.54, HBA 4, HBD 6, PSA 164.39, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C/CC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: GWIYMTPPSOQSMX-JHWRNJOUSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIKey: CBIAWPMZSFFRGN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from GABAA alpha-1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 376.44, ALogP 3.67, HBA 6, HBD 0, PSA 67.57, QED 0.51
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O
InChIKey: FDTZUTSGGSRHQF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression measured after 20 hrs by microplate reader
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.25, ALogP 2.01, HBA 6, HBD 2, PSA 105.36, QED 0.65
Compound (SMILES): CCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: SHSCKELICBAALI-PZJWPPBQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 316.53, ALogP 6.34, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: DQKOXMDLNBLQTB-RBBKRZOGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 1707 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.56, ALogP 6.73, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: VBAQVFCZCXSCIR-UKRRQHHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.37, ALogP 4, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CF)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21
InChIKey: UQOZYTAHVNDWES-CRMRRSEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.39, ALogP 1.02, HBA 8, HBD 3, PSA 105.32, QED 0.74
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5cccnc5c4)C3)c2cc1OC
InChIKey: KFGXEXAVKVJZCX-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.45, ALogP 3.85, HBA 7, HBD 0, PSA 69.6, QED 0.5
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: IZYFQEUKJPPOID-GXQAHEMMSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: OHHHWVVKJOVLEH-VUVJVRPPSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 2.75, HBA 2, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): CCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: WMICXNJEJDOUPN-FUHWJXTLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.45, ALogP 5.17, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: RGRMJFXCHLLHAS-PKOBYXMFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 288.48, ALogP 5.56, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: CICRJVLFNFCUOX-AZUAARDMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 2954 nM (pChEMBL 5.53000020980835)
Descriptors: MW 302.5, ALogP 5.95, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ncccc5c4)C3)c2cc1OC
InChIKey: RLWDDGNDSFIKAI-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 402.45, ALogP 3.85, HBA 7, HBD 0, PSA 69.6, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1OC
InChIKey: UPTQSRGSSJRBKJ-LJQANCHMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.47, ALogP 4.46, HBA 6, HBD 0, PSA 56.71, QED 0.49
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccc5ccccc45)C3)c2cc1OC
InChIKey: PLHMFMNGOAPGBB-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.47, ALogP 4.46, HBA 6, HBD 0, PSA 56.71, QED 0.49
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPIKXQYCIFKGEK-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.49, ALogP 1.55, HBA 9, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): CCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C
InChIKey: FCUJYBBHOFEHCA-PCLIKHOPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 415.43, ALogP 4.06, HBA 4, HBD 0, PSA 48.52, QED 0.55
Compound (SMILES): CC(C)OCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C
InChIKey: FRJOZUDMOYFJRJ-YZSQISJMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 429.46, ALogP 4.45, HBA 4, HBD 0, PSA 48.52, QED 0.66
Compound (SMILES): C/C(=C\CC(C/C=C(\C)CNc1ccccc1C(=O)O)(P(=O)(O)O)P(=O)(O)O)CNc1ccccc1C(=O)O
InChIKey: XEVNFMRWJXTYNS-JYFOCSDGSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.48, ALogP 4.33, HBA 6, HBD 8, PSA 213.72, QED 0.12
Compound (SMILES): CCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: NGNJEMWGXAUJKO-GOEBONIOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.39, ALogP 4.39, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): CCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: IWAZRTQOOAVKDN-DOTOQJQBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.42, ALogP 4.78, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccncc4)C3)c2cc1OC
InChIKey: IWUVRKQUYQTUCZ-CQSZACIVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 352.39, ALogP 2.7, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: VBAQVFCZCXSCIR-DZGCQCFKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.37, ALogP 4, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CN(C)C(=S)O[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FFORQPDNYQWXDX-OWTHLSNYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 464.57, ALogP 0.57, HBA 11, HBD 3, PSA 117.79, QED 0.44
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CCC1
InChIKey: IDRVMUAIPDDUSW-YZSQISJMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 411.44, ALogP 4.82, HBA 3, HBD 0, PSA 39.29, QED 0.67
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CCCC1
InChIKey: DLOHHCRJVKFJLJ-OVVQPSECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.47, ALogP 5.21, HBA 3, HBD 0, PSA 39.29, QED 0.62
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-DOMZBBRYSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of NADK (unknown origin) by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(C/C=C(\C)CCC=C(C)C)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: MPGGMSSLQRFXRP-FXZCOGDFSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(CC=C(C)C)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: VPGHSRNCQYQTIJ-NLXXNXRRSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.35
Compound (SMILES): Cn1sc(NC(=O)c2ccccc2)nc1=O
InChIKey: SSBKUYCZYQBQFN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 235.27, ALogP 1.09, HBA 5, HBD 1, PSA 63.99, QED 0.85
Compound (SMILES): O=C(Nc1nc(=O)[nH]s1)c1ccccc1
InChIKey: KDLAEQAKUHJGTN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.24, ALogP 1.08, HBA 4, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: AZWQKXURQJBBDV-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 502.61, ALogP 5.07, HBA 5, HBD 3, PSA 104.73, QED 0.13
Compound (SMILES): CCCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: ZWVZYXMEZOIWEQ-NQHRYMMQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 388.64, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: RTPUPNNHNNHDQM-AGILITTLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.61, ALogP 6.34, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): CNC(=O)O[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YNRMGZDMEANTQU-BXXOZDDQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 434.48, ALogP 0.06, HBA 11, HBD 4, PSA 143.65, QED 0.49
Compound (SMILES): c1coc(CNc2nc3ccccc3n3nc(-c4ccco4)nc23)c1
InChIKey: OZJYVUMBRBPLLL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 331.34, ALogP 3.74, HBA 7, HBD 1, PSA 81.39, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C\CC(CC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: FHIXOYAVIDBQNI-CHQDFYRUSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of adhesion of K562 cells expressing alphaVbeta3 integrin receptor to vitronectin
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 4208 nM (pChEMBL 5.380000114440918)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: BTHPTUSWFPTQIG-UEVCKROQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 360.58, ALogP 5.95, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@]1(F)C(=O)O
InChIKey: HVYIQBGXHPRJMO-DBVUQKKJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-MGS0008 from mGluR2 expressed in CHO cells
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 371.36, ALogP 2.91, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): N[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@@H]1C[C@@]1(F)C(=O)O
InChIKey: HVYIQBGXHPRJMO-LSTHTHJFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-MGS0008 from mGluR2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.36, ALogP 2.91, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C/C=C(/C)CNc1ccccc1C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIKey: GNKAAMKWUBPWRS-LOEKEGPCSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.48, ALogP 5.27, HBA 4, HBD 6, PSA 164.39, QED 0.15
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C/C=C(/C)CC/C=C(\C)CNc1ccccc1C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIKey: FDCNIIPPKSZFPW-SPVNJZPXSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 583.6, ALogP 6.99, HBA 4, HBD 6, PSA 164.39, QED 0.09
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(Br)c3)c(I)c2)N1
InChIKey: LGLKAFDDFXJFCK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human TRalpha receptor
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 628.99, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)N1
InChIKey: DEVXXWJEVQSWHC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human TRalpha receptor
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 675.99, ALogP 3.75, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): NCCCn1cc(C2=C(c3cccc(-c4ccccc4)c3)C(=O)NC2=O)c2ccccc21
InChIKey: VKTMNLBZKAXVFJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 421.5, ALogP 4.22, HBA 4, HBD 2, PSA 77.12, QED 0.46
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: GHTFLYTUQYHZGO-XIXRRVGJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 451.49, ALogP 1.65, HBA 9, HBD 3, PSA 138.44, QED 0.51
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: DEPOMCMQHWCFLP-XIXRRVGJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.47, ALogP 1.68, HBA 9, HBD 3, PSA 132.65, QED 0.51
Compound (SMILES): NCCCn1cc(C2=C(c3ccco3)C(=O)NC2=O)c2ccccc21
InChIKey: ZTMZTBMWLZJFHV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 335.36, ALogP 2.15, HBA 5, HBD 2, PSA 90.26, QED 0.7
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)C(=O)c1ncco1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: YJMOCDXDMBJTGO-RPWUZVMVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 495.62, ALogP 3.81, HBA 6, HBD 1, PSA 101.74, QED 0.48
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-n2cccn2)cc1
InChIKey: KXVOBFXEPYLPBS-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.56, ALogP 2.87, HBA 7, HBD 2, PSA 88.49, QED 0.61
Compound (SMILES): COc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: YYYWQSQFBVNAPA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 272.35, ALogP 3.25, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CCCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIKey: QLMGYXYWRHBXKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 461.78, ALogP 6.26, HBA 6, HBD 0, PSA 61.42, QED 0.34
Compound (SMILES): CCOc1ccccc1Oc1cc(C)ncc1CNC
InChIKey: MTFGWQIUGWXBJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 272.35, ALogP 3.3, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): Cc1c(-c2nnn(C(C)C)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UKOSGONGUGSPNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 447.76, ALogP 6.04, HBA 6, HBD 0, PSA 61.42, QED 0.38
Compound (SMILES): COc1ccc(F)c(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@@H](C)N[C@@H](C)C4)ccc3OC)cc2)c1
InChIKey: MKDFJHBIOMKYOI-HDICACEKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 499.61, ALogP 4.5, HBA 6, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@@H](C)N[C@@H](C)C4)ccc3OC)cc2)c1
InChIKey: TWQLYKWCUOVOTP-KDURUIRLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.62, ALogP 4.36, HBA 6, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2Cl)n1CC1CC1
InChIKey: BELGBOVKLYZFPP-PCLIKHOPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 413.87, ALogP 4.95, HBA 3, HBD 0, PSA 39.29, QED 0.7
Compound (SMILES): COc1nn(C[C@H](C)N)c2c1ccc1occc12
InChIKey: HNRQZIBKSIMGFC-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 245.28, ALogP 2.14, HBA 5, HBD 1, PSA 66.21, QED 0.77
Compound (SMILES): Cc1cc2c(ccc3cnn(C[C@H](C)N)c32)o1
InChIKey: IYCYBBKOARJBGP-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 229.28, ALogP 2.44, HBA 4, HBD 1, PSA 56.98, QED 0.73
Compound (SMILES): Cc1cccc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)c1
InChIKey: UTOZGOKIINQHQY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 359.43, ALogP 2.87, HBA 4, HBD 2, PSA 77.12, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21.[Na+].[Na+]
InChIKey: MKQKPLQMNCXTJE-VEZQGTPESA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.45, ALogP 1.8, HBA 10, HBD 4, PSA 179.18, QED 0.31
Compound (SMILES): NCCCn1cc(C2=C(c3cccc(Br)c3)C(=O)NC2=O)c2ccccc21
InChIKey: ZEZMHMCYCHJAFT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.3, ALogP 3.32, HBA 4, HBD 2, PSA 77.12, QED 0.62
Compound (SMILES): Cn1c(-c2cccnc2)nc2ccc(-c3ccccc3Cl)c(CN)c21
InChIKey: BRDWZFWBRYJXAD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.84, ALogP 4.41, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)CC(C)(C)C)C(=O)c1nc2ccccc2o1
InChIKey: YZMCWHKIJBLPLG-HKUYNNGSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 457.57, ALogP 3.6, HBA 6, HBD 1, PSA 101.74, QED 0.58
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCKWBDPWXNMHNS-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.58, ALogP 2.81, HBA 6, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): CCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIKey: XZXMSUJTNZCBOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.76, ALogP 5.87, HBA 6, HBD 0, PSA 61.42, QED 0.38
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1OC
InChIKey: LAMKUIMKGNOGQJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 258.32, ALogP 2.91, HBA 4, HBD 1, PSA 43.38, QED 0.9
Compound (SMILES): CCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIKey: XWBQCYPJNIGGJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.73, ALogP 5.48, HBA 6, HBD 0, PSA 61.42, QED 0.43
Compound (SMILES): CCc1ccccc1Oc1cc(C)ncc1CNC
InChIKey: XBLJZKGUMJUESI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 256.35, ALogP 3.46, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CCc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: GAWWNBHCOINKBY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 270.38, ALogP 3.81, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: GETJPOJHEZBMIL-OKILXGFUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.39, ALogP 3.45, HBA 5, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OMCVJWMCHGSQOI-KDURUIRLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.59, ALogP 4.35, HBA 5, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: KAUUDRUUIIPQIU-IYBDPMFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.62, ALogP 4, HBA 7, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)N(C)C)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1
InChIKey: CAKGQTRPKRTJHK-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.66, ALogP 3.5, HBA 7, HBD 2, PSA 94.64, QED 0.54
Compound (SMILES): Cc1nn(C[C@H](C)N)c2c1ccc1occc12
InChIKey: GUIZQWHFWLOPRO-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 229.28, ALogP 2.44, HBA 4, HBD 1, PSA 56.98, QED 0.73
Compound (SMILES): CCc1nn(C[C@H](C)N)c2c1ccc1occc12
InChIKey: YUUIXXWVRJNQQP-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 243.31, ALogP 2.69, HBA 4, HBD 1, PSA 56.98, QED 0.77
Compound (SMILES): CCCc1nn(C[C@H](C)N)c2c1ccc1occc12
InChIKey: WZAFAUOENVVWSZ-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 257.34, ALogP 3.08, HBA 4, HBD 1, PSA 56.98, QED 0.78
Compound (SMILES): C[C@H](N)Cn1ncc2ccc3ocnc3c21
InChIKey: NPXCAJOWJHEUBE-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 216.24, ALogP 1.52, HBA 5, HBD 1, PSA 69.87, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)NCCCn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21
InChIKey: ZFBOACKTVBMLBQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.55, ALogP 4.18, HBA 6, HBD 2, PSA 89.43, QED 0.43
Compound (SMILES): NCCCn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21
InChIKey: FOUKFCNJJQEPHK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.43, ALogP 2.62, HBA 5, HBD 2, PSA 77.12, QED 0.69
Compound (SMILES): COCc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C
InChIKey: WHSMCADOLADAQM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 315.8, ALogP 3.5, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): CCc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C
InChIKey: BNWLARSNEDMGQQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 299.81, ALogP 3.91, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): Cc1c(-c2nnn(C)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NCTCEUFNYFHHIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.7, ALogP 5, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1
InChIKey: PQZLGRWBEPRBOT-GASCZTMLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.57, ALogP 3.94, HBA 6, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): Cc1c(-c2nnnn2C2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QQWUQTNOJZZLRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.85, ALogP 7.36, HBA 6, HBD 0, PSA 61.42, QED 0.27
Compound (SMILES): CC(C)Oc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: JGPXCOUNLWQNDR-HDICACEKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.66, ALogP 4.58, HBA 7, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1
InChIKey: YHAWWGXBDFCGFT-GASCZTMLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.03, ALogP 4.45, HBA 6, HBD 2, PSA 74.33, QED 0.59
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CC1
InChIKey: PABOWKPYVAFTRN-PCLIKHOPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 397.42, ALogP 4.43, HBA 3, HBD 0, PSA 39.29, QED 0.71
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(Cl)c(Cl)c21
InChIKey: XVUVWFVTTXRRCJ-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.12, ALogP 2.69, HBA 3, HBD 1, PSA 43.84, QED 0.88
Compound (SMILES): C[C@H](N)Cn1ncc2ccc3sccc3c21
InChIKey: JYWSQDKPMFBFBA-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 231.32, ALogP 2.6, HBA 4, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): C[C@H](N)Cn1ncc2ccc3occc3c21
InChIKey: XAEAYQWCVVRSFL-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 215.26, ALogP 2.13, HBA 4, HBD 1, PSA 56.98, QED 0.71
Compound (SMILES): C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChIKey: DDFOUSQFMYRUQK-RCDICMHDSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells membrane vesicles assessed inhibition of BCRP- mediated transport of 3[H]-E1S for 1 mins using [3H]-estrone sulfate as substrate by liquid scintillation counter analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 437.48, ALogP 4.24, HBA 7, HBD 1, PSA 87.62, QED 0.49
Compound (SMILES): Cc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C
InChIKey: TYMOFZLIXWLUBL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.78, ALogP 3.66, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CCCCC(=O)c1nc2ncccc2o1
InChIKey: FBFLUTUPSIYUIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 204.23, ALogP 2.6, HBA 4, HBD 0, PSA 55.99, QED 0.72
Compound (SMILES): NCc1c(-c2ccccc2Cl)ccc2ncn(Cc3ccccc3)c12
InChIKey: JDTCXMVWZXNFGZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 347.85, ALogP 4.86, HBA 3, HBD 1, PSA 43.84, QED 0.57
Compound (SMILES): O=C(CCCc1ccccc1)c1nc2ncccc2o1
InChIKey: CHYHNCYJTJFWNG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 266.3, ALogP 3.43, HBA 4, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): Cc1c(-c2nnnn2C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BVQWRGWRMUNNLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.8, ALogP 6.58, HBA 6, HBD 0, PSA 61.42, QED 0.34
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: KAPJUSUGIKXBAV-IYBDPMFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.61, ALogP 3.81, HBA 7, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): CCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: GQTNNYBVHKATCZ-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.64, ALogP 4.2, HBA 7, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1
InChIKey: SRHBHJZOQDZOTG-IYBDPMFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.58, ALogP 3.8, HBA 6, HBD 2, PSA 74.33, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2cc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)ccc2C#N)C[C@H](C)N1
InChIKey: MXMMTASZAKUZIC-IYBDPMFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.59, ALogP 3.67, HBA 7, HBD 2, PSA 98.12, QED 0.61
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1
InChIKey: MSEKBDNORIJSEG-JJIBRWJFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 379.43, ALogP 4.29, HBA 3, HBD 0, PSA 39.29, QED 0.78
Compound (SMILES): COc1ccc2cnn(C[C@H](C)N)c2c1Cl
InChIKey: LPGIUUYPHICURE-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 239.71, ALogP 2.05, HBA 4, HBD 1, PSA 53.07, QED 0.89
Compound (SMILES): C[C@H](N)Cn1ncc2cc(Cl)c(Cl)cc21
InChIKey: ASFUPMRJBHSLTR-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 244.12, ALogP 2.69, HBA 3, HBD 1, PSA 43.84, QED 0.88
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(F)cc21
InChIKey: OARAVURQNSHWSP-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 193.22, ALogP 1.52, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): NCc1c(-c2ccccc2Cl)ccc2ncn(CCO)c12
InChIKey: YJKAURSCBYQFJU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 301.78, ALogP 2.81, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): CCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: HTWHWGPGIJSJQP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 246.31, ALogP 3.77, HBA 4, HBD 0, PSA 55.99, QED 0.55
Compound (SMILES): CCCCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: XUWBDQAPIZBSRY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 302.42, ALogP 5.33, HBA 4, HBD 0, PSA 55.99, QED 0.42
Compound (SMILES): CCn1cnc2ccc(-c3ccc(Cl)cc3Cl)c(CN)c21
InChIKey: AXMOWTSPHKBIOR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 320.22, ALogP 4.49, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): Cc1c(-c2nnnn2C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MPMIJDZGZADELK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 445.74, ALogP 5.8, HBA 6, HBD 0, PSA 61.42, QED 0.4
Compound (SMILES): Cc1c(-c2nnnn2C2CCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CLFKNRYJODEXGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 459.77, ALogP 6.19, HBA 6, HBD 0, PSA 61.42, QED 0.37
Compound (SMILES): Cc1c(-c2nnnn2-c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: TXGXUEZYEQJBCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 481.77, ALogP 6.45, HBA 6, HBD 0, PSA 61.42, QED 0.3
Compound (SMILES): Cc1c(-c2nnnn2Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QYKXCDPNEPAIMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 495.8, ALogP 6.51, HBA 6, HBD 0, PSA 61.42, QED 0.28