lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNC(=O)C1(C(F)(F)F)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: IGGZZGUWEXYLBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 598.8, ALogP 5.24, HBA 7, HBD 2, PSA 106.73, QED 0.3
Compound (SMILES): CCN1CCCC1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: NOBRZARFPUZXNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 558.9, ALogP 5.35, HBA 7, HBD 1, PSA 80.87, QED 0.32
Compound (SMILES): Cc1cccc(C)c1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: DOHNNPRXGSJONW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.45, ALogP 6.03, HBA 6, HBD 1, PSA 77.63, QED 0.28
Compound (SMILES): Cc1cc(Cl)cc(C)c1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: JDGOPZYHZTVFTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 565.89, ALogP 6.69, HBA 6, HBD 1, PSA 77.63, QED 0.24
Compound (SMILES): Cc1cc(Br)ccc1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: UOOURLYWURRECI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 596.32, ALogP 6.49, HBA 6, HBD 1, PSA 77.63, QED 0.23
Compound (SMILES): Cc1c(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)c(-c2ccccc2)nn1-c1ccccc1
InChIKey: UZIXLCRFLODBNN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.58, HBA 7, HBD 1, PSA 79.18, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1
InChIKey: WMLCUAJFETWDAU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.6, ALogP 3.03, HBA 8, HBD 1, PSA 79.18, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1
InChIKey: DANINDGGUCIDLY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.49, ALogP 2.38, HBA 7, HBD 1, PSA 87.39, QED 0.67
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: OWDPXHBMBWIJAY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.58, ALogP 3.27, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)O
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 188.23, ALogP -0.95, HBA 3, HBD 5, PSA 125.22, QED 0.21
Compound (SMILES): CC(C)C[C@H](N)C(N)=O
InChIKey: FORGMRSGVSYZQR-YFKPBYRVSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 130.19, ALogP -0.15, HBA 2, HBD 2, PSA 69.11, QED 0.56
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)CSC1(C)C
InChIKey: QGDRAFOSPSFLSF-OJJQZRKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 555.7, ALogP 2.78, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): O=C(COCc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: RBUNTUUUGLZXFF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 6537 nM (pChEMBL 5.179999828338623)
Descriptors: MW 392.84, ALogP 5.3, HBA 4, HBD 1, PSA 64.36, QED 0.48
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: YUNOJWKRNJIPPG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 18080 nM (pChEMBL 4.739999771118164)
Descriptors: MW 391.86, ALogP 4.88, HBA 4, HBD 2, PSA 67.16, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)OCc1ccccc1
InChIKey: WWVYLROJZFEZHZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.82, ALogP 5.9, HBA 4, HBD 1, PSA 64.36, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: WQNDAGAMUNDEQE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.83, ALogP 5.47, HBA 3, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: IGNLPSDKZWEWNM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.84, ALogP 5.72, HBA 3, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: XGKURORDINXBKI-SZXQPVLSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 425.57, ALogP 6.96, HBA 5, HBD 1, PSA 72.81, QED 0.14
Compound (SMILES): CCCCOc1ccc(NC(=O)ON=C(C)C)cc1OC
InChIKey: OYAOLLODOQJFFO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.35, ALogP 3.82, HBA 5, HBD 1, PSA 69.15, QED 0.36
Compound (SMILES): CCCCOc1cccc(NC(=O)ON=C(C)C)c1
InChIKey: GNTLUXBWYDMBFL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.32, ALogP 3.81, HBA 4, HBD 1, PSA 59.92, QED 0.37
Compound (SMILES): CCCCOc1ccc(CNC(=O)ON=C(C)C)cc1
InChIKey: VRTSWQPAWLHCJK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 278.35, ALogP 3.49, HBA 4, HBD 1, PSA 59.92, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)CCCC(=O)O
InChIKey: OCUNZXSKUXKLRK-NWLVNBMCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 334.5, ALogP 6.01, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)O)C(=O)O
InChIKey: RZLLNARKHJHJMW-YFVJMOTDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Binding affinity to FPP site of human recombinant FTase by competitive Michaelis-Menten analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.42, ALogP 4.58, HBA 2, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(C(=O)O)C(=O)O
InChIKey: YLZQYZURNZXWMU-YFVJMOTDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.42, ALogP 3.96, HBA 3, HBD 2, PSA 83.83, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(=O)NC(C(=O)O)C(=O)O
InChIKey: CNYXCJMDAMZABI-YKXWRRLFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.45, ALogP 3.62, HBA 3, HBD 3, PSA 103.7, QED 0.23
Compound (SMILES): O=C(c1ccc(Cn2cnc3ccccc32)cc1)N1CC[C@@H](N2CCCC2)C1
InChIKey: NUVVLNOBNYNPKB-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.49, ALogP 3.39, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N2CC[C@H](N3CCCC3)C2)cc1
InChIKey: KUCJGGHJCKSUBY-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.52, ALogP 3.7, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N2CC[C@@H](N3CCCC3)C2)cc1
InChIKey: KUCJGGHJCKSUBY-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.52, ALogP 3.7, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): O=C(c1cccc(Cn2cnc3ccccc32)c1)N1CCC(N2CCCC2)C1
InChIKey: BJRWWLOJTDJEIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.49, ALogP 3.39, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): O=C(c1ccccc1Cn1cnc2ccccc21)N1CCC(N2CCCC2)C1
InChIKey: AQFLIGYSWVGMOU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.49, ALogP 3.39, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: AWYIBQKIKNJPFA-BBBLOLIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.38, ALogP -1.07, HBA 5, HBD 3, PSA 119.05, QED 0.44
Compound (SMILES): O=C(N[C@H]1CCCCNC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: XAYQBIDHDNELIC-AEJSXWLSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.38, ALogP -1.07, HBA 5, HBD 3, PSA 119.05, QED 0.44
Compound (SMILES): O=C(NC1CNCCNC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: HIEDHDZXIZTBCT-BDAKNGLRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.37, ALogP -2.65, HBA 6, HBD 4, PSA 131.08, QED 0.32
Compound (SMILES): O=C(N[C@@H]1CNCCOC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: YLGRIEITHGXNOU-HLTSFMKQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 334.35, ALogP -2.23, HBA 6, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): O=C(N[C@H]1CNCCOC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: YLGRIEITHGXNOU-YIZRAAEISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.35, ALogP -2.23, HBA 6, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): O=C1NCCCC[C@@H]1NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: DMRVZRWETOHYEP-YIZRAAEISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.37, ALogP -1.55, HBA 5, HBD 3, PSA 136.12, QED 0.41
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: BVYNKHHGAJSMBT-CLAROIROSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 535.69, ALogP 1.82, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: TVNZWPOEHUTSFV-WZYRSQIMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 549.71, ALogP 2.21, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: WJKLHHHHJUCBTH-NAVOZUGXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 563.74, ALogP 2.6, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@@H](CCCCC)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: IYOLVIFIJXUYFW-CLAROIROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: NXGMFIRHQMZBHJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.46, ALogP 3.68, HBA 5, HBD 1, PSA 91.75, QED 0.64
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(OS(=O)(=O)C(F)(F)F)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: HQPFUMPHLFDVHE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 551.52, ALogP 3.99, HBA 7, HBD 0, PSA 114.89, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(=O)c1ccccc1
InChIKey: ALHMWVQSOOYWJA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.41, ALogP 2.36, HBA 6, HBD 1, PSA 100.98, QED 0.62
Compound (SMILES): CCNC1(C(N)=O)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1
InChIKey: NFKCJMNGKPJLJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 601.93, ALogP 4.21, HBA 8, HBD 2, PSA 123.96, QED 0.31
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: ODXHWHFQNWEBKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 495.41, ALogP 5.55, HBA 6, HBD 1, PSA 77.63, QED 0.38
Compound (SMILES): O=C(NC1CCCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: BVWJLNRGTKZOFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 509.44, ALogP 5.94, HBA 6, HBD 1, PSA 77.63, QED 0.33
Compound (SMILES): O=C(NCC1CCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: UPHZBJSPOGOPBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 509.44, ALogP 5.8, HBA 6, HBD 1, PSA 77.63, QED 0.34
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: DUQNACHXFYOVEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 586.31, ALogP 7.03, HBA 6, HBD 1, PSA 77.63, QED 0.22
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: QDOUZWVBXSVFRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 529.43, ALogP 5.91, HBA 6, HBD 1, PSA 77.63, QED 0.28
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)CC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: BSABSBLCOUASAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 563.88, ALogP 6.56, HBA 6, HBD 1, PSA 77.63, QED 0.24
Compound (SMILES): COc1ccc2c3c(ccc2c1)Cc1ccccc1C3CN
InChIKey: OKSDPUBPIUWZPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 289.38, ALogP 3.84, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](N)[C@H](c3cc(C)ccn3)CN1CC2
InChIKey: XAYJELCFFHREMD-ZHALLVOQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 353.47, ALogP 2.82, HBA 5, HBD 1, PSA 60.61, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cc(C)ccn3)CN1CC2
InChIKey: XAYJELCFFHREMD-VBIIVCKISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.47, ALogP 2.82, HBA 5, HBD 1, PSA 60.61, QED 0.92
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1C1CCNCC1
InChIKey: ZSIHFDAUAFSTIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): c1ccc(Oc2ncccc2C2CCNCC2)cc1
InChIKey: LKVOLTSPLLAMPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 254.33, ALogP 3.34, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)CSC1(C)C
InChIKey: MYOYYYLRVOMBEC-QEGGNFSNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 541.71, ALogP 3.25, HBA 7, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CSC1(C)C
InChIKey: ILKLISUSQYPNAS-MKZUKFBFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 583.75, ALogP 3.22, HBA 8, HBD 3, PSA 109.36, QED 0.39
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)CSC1(C)C
InChIKey: USTCYMPJUQCAHB-SKPVBHLHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 595.76, ALogP 3.56, HBA 7, HBD 3, PSA 117.2, QED 0.41
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3OCO[C@@H]3C2)CSC1(C)C
InChIKey: BXWXFPHGZVJTQE-HNXVLALESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 597.73, ALogP 2.89, HBA 8, HBD 3, PSA 126.43, QED 0.4
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOCOC2)CSC1(C)C
InChIKey: ZIUJFUBOGSQITE-KEVKATSASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 585.72, ALogP 2.75, HBA 8, HBD 3, PSA 126.43, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)CSC2(C)C)c(C)c1
InChIKey: HCNMRTPCSYEDHP-NNLACLLQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 627.76, ALogP 2.76, HBA 9, HBD 3, PSA 135.66, QED 0.36
Compound (SMILES): Cc1cc(N)ccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CSC1(C)C
InChIKey: DDUKXPDZIRIRIS-QEPABPODSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 612.75, ALogP 2.33, HBA 9, HBD 4, PSA 152.45, QED 0.31
Compound (SMILES): Cc1cc(CO)ccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CSC1(C)C
InChIKey: TWCKOOVUIWMEJO-NNLACLLQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 627.76, ALogP 2.24, HBA 9, HBD 4, PSA 146.66, QED 0.31
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: KRPLWSGCLYGJDL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.88, ALogP 5.88, HBA 4, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: DYHGKPRUULTTNC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.84, ALogP 5.39, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: YSNZXEKZTVXXRO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.87, ALogP 5.09, HBA 4, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): Cc1ccccc1OCC(=O)N(C)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: VGHDHFCDPRXCSL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.87, ALogP 5.5, HBA 4, HBD 0, PSA 55.57, QED 0.44
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: BCHOZZGWMUXZHU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.84, ALogP 5.55, HBA 4, HBD 1, PSA 64.36, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Oc1ccccc1F
InChIKey: KFKCZSDVVBTNPG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.32, ALogP 5.23, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CCc1ccc(-c2ccc(NC(=O)Oc3ccccc3F)cc2)cc1
InChIKey: XHWBLLJZJZYEES-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.38, ALogP 5.67, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCCCCCOc1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: ORPQZENLUNAGOE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 313.4, ALogP 5.26, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: JPIYDITTWBUFSY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 327.42, ALogP 5.65, HBA 3, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: IJCMIOMSKCNMQY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 341.45, ALogP 6.04, HBA 3, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)NC(C(=O)O)C(=O)O
InChIKey: XGRAWTXHJVXRAL-NCZFFCEISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 365.47, ALogP 3.84, HBA 3, HBD 3, PSA 103.7, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)NS(=O)(=O)O
InChIKey: WXAAVVXCTXEGJT-NCZFFCEISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 343.49, ALogP 4.1, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cnc(CCCC(CC(=O)O)C(=O)O)n1C)C(C)C)C(=O)O
InChIKey: NZZMBWKQASBUCP-QYYAMFBDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 647.8, ALogP 2.08, HBA 9, HBD 6, PSA 199.95, QED 0.12
Compound (SMILES): CCOC(=O)C(C/C=C/c1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: KVHDSZQOIRXESH-DMMSLQPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Binding affinity to FPP site of human recombinant FTase by competitive Michaelis-Menten analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 864.16, ALogP 7.43, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): CCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(CCCc1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)C(=O)O
InChIKey: JLKAKHRABLXOPJ-WXQXVHGOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Binding affinity to FPP site of human recombinant FTase by competitive Michaelis-Menten analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 866.18, ALogP 7.35, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): O=C(c1ccc(Cn2ccc3ccccc32)cc1)N1CC[C@H](N2CCCC2)C1
InChIKey: LRYZIKHXEUKDPW-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.5, ALogP 4, HBA 3, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): O=C(c1ccc(Cn2ccc3cccc(Cl)c32)cc1)N1CC[C@H](N2CCCC2)C1
InChIKey: QRZWUPXCLYWBIP-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407.95, ALogP 4.65, HBA 3, HBD 0, PSA 28.48, QED 0.63
Compound (SMILES): O=C(c1ccc(Cn2ccc3ccc(Cl)cc32)cc1)N1CC[C@H](N2CCCC2)C1
InChIKey: HHPYIWPWLUUFOK-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.95, ALogP 4.65, HBA 3, HBD 0, PSA 28.48, QED 0.63
Compound (SMILES): O=C(c1ccc(Cn2ccc3cc(Cl)ccc32)cc1)N1CC[C@H](N2CCCC2)C1
InChIKey: CFVRXCVXEIVWEA-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.95, ALogP 4.65, HBA 3, HBD 0, PSA 28.48, QED 0.63
Compound (SMILES): O=C(NC1CCCCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: FFOGGXMWRFFBOB-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.39, ALogP 0.51, HBA 4, HBD 2, PSA 107.02, QED 0.44
Compound (SMILES): O=C(NC1CCCNCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: FWBXLEXKGJHTLY-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 346.41, ALogP -0.68, HBA 5, HBD 3, PSA 119.05, QED 0.45
Compound (SMILES): O=C(NC1CCCCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: CNYHZQQWFORPSF-ZOCYIJKUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.41, ALogP -0.68, HBA 5, HBD 3, PSA 119.05, QED 0.45
Compound (SMILES): O=C(NC1CCCCNCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: UTMSQIVSGSTDIV-SAIIYOCFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.44, ALogP -0.29, HBA 5, HBD 3, PSA 119.05, QED 0.46
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccc(-c2ccccc2)cc1
InChIKey: NWWDZPWAHHLRSO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 495.56, ALogP 5.35, HBA 5, HBD 1, PSA 91.75, QED 0.36
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FZEANNZCQTWKJI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.46, ALogP 3.59, HBA 7, HBD 1, PSA 134.89, QED 0.33
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: RUKUBURGTHPQEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 521.33, ALogP 5.31, HBA 6, HBD 1, PSA 77.63, QED 0.37
Compound (SMILES): O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: POYQZKIOJDMFPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 535.36, ALogP 5.7, HBA 6, HBD 1, PSA 77.63, QED 0.34
Compound (SMILES): CCC(C)(C)NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: KFQOTJLLKFHWKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.4, ALogP 5.4, HBA 6, HBD 1, PSA 77.63, QED 0.38
Compound (SMILES): CC(NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)C(C)(C)C
InChIKey: YXWMDLNFPYAKTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 497.43, ALogP 5.65, HBA 6, HBD 1, PSA 77.63, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: GZMONWXYMYEMLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 582.29, ALogP 6.18, HBA 6, HBD 1, PSA 77.63, QED 0.25
Compound (SMILES): Cc1cc(Cl)cc(C)c1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: ZVVQGLYFPYQPMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 644.79, ALogP 7.45, HBA 6, HBD 1, PSA 77.63, QED 0.2
Compound (SMILES): Cc1cc(Br)ccc1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: MFICBBWNFIHARA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 675.21, ALogP 7.25, HBA 6, HBD 1, PSA 77.63, QED 0.2
Compound (SMILES): c1ccc(CCNCC2c3ccccc3Cc3ccccc32)cc1
InChIKey: JNUCCWMHZZUFKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.44, ALogP 4.56, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): c1ccc(CCCNCC2c3ccccc3Cc3ccccc32)cc1
InChIKey: UTYFBWKQSXSRBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 327.47, ALogP 4.95, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): c1ccc(CCCCNCC2c3ccccc3Cc3ccccc32)cc1
InChIKey: OUBNFHMJUXSZKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 341.5, ALogP 5.34, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): Fc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: OTTUCFBNHXCUBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 272.32, ALogP 3.48, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: OLCRHPXGKWMFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 288.78, ALogP 3.99, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: GZJLFOYGSNAXDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): Cc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: BLKKGRNFYMEBJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.36, ALogP 3.65, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): FC(F)(F)c1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: ZWJLIFWNALUYLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 322.33, ALogP 4.36, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): Clc1cccc(Oc2ncccc2C2CCNCC2)c1Cl
InChIKey: GRMXPWKSNKSJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 323.22, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1ccccc1COCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: CPQVCFWTQXTVKY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 397.43, ALogP 4.83, HBA 5, HBD 1, PSA 88.15, QED 0.5
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COCc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: PHWRLYIIMPNPQY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.4, ALogP 5.54, HBA 5, HBD 1, PSA 88.15, QED 0.42
Compound (SMILES): CCOCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: YWOVNKYJFVQNNN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 321.34, ALogP 3.34, HBA 5, HBD 1, PSA 88.15, QED 0.78
Compound (SMILES): CC(C)OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: OCPVXXUHHZAGBZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.36, ALogP 3.73, HBA 5, HBD 1, PSA 88.15, QED 0.77
Compound (SMILES): CCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: ZNJJGGVTHHJCRN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 369.51, ALogP 6.82, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): CCCCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: DFYYHKJFWVSJHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 397.56, ALogP 7.6, HBA 3, HBD 1, PSA 47.56, QED 0.33
Compound (SMILES): CCCCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1
InChIKey: ASBZIVYPMZQHBL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.39, ALogP 5.4, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1
InChIKey: PWZMFAZZDZNTOQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 387.5, ALogP 6.96, HBA 3, HBD 1, PSA 47.56, QED 0.4
Compound (SMILES): CCCCOc1ccc(NC(=O)Oc2ccc(F)cc2)cc1
InChIKey: FYUAPIWEAZUSIF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 303.33, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCCc1nccn1C)(C(=O)O)C(=O)O
InChIKey: UDIXHMSAFKDLEW-FENOTYGDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 430.59, ALogP 5.71, HBA 4, HBD 2, PSA 92.42, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C(c1nccn1C)C(CC(=O)O)C(=O)O
InChIKey: JRUPZAMPCOXFPV-WGUKNHOESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.54, ALogP 5.1, HBA 4, HBD 2, PSA 92.42, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C(O)c3ccccc3S2(=O)=O)cc1
InChIKey: FHOBOVXBWGYQGG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 477.49, ALogP 3.47, HBA 7, HBD 1, PSA 118.05, QED 0.43
Compound (SMILES): N#Cc1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C(O)c3ccccc3S2(=O)=O)cc1
InChIKey: DELMTNOMEAHHBW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.47, ALogP 3.55, HBA 6, HBD 1, PSA 115.54, QED 0.6
Compound (SMILES): O=C(O)c1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C(O)c3ccccc3S2(=O)=O)cc1
InChIKey: REWZWWBOXBELAP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 463.47, ALogP 3.38, HBA 6, HBD 2, PSA 129.05, QED 0.54
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCCCC1
InChIKey: MULCUTGPHOESKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 560.28, ALogP 5.87, HBA 6, HBD 0, PSA 68.84, QED 0.31
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCCCCC1
InChIKey: GLSJBDFIHXTTLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 574.31, ALogP 6.26, HBA 6, HBD 0, PSA 68.84, QED 0.28