lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: BSAJMNPXQBCFBF-XPWFQUROSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 3 (P2X2) receptor 10 uM
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 918.34, ALogP -2.91, HBA 25, HBD 11, PSA 468.4, QED 0.05
Compound (SMILES): CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1
InChIKey: GKWHICIUSVVNGX-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5-HT1F assessed as inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.43, ALogP 3.98, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)O
InChIKey: QDIIRLCSVINDSC-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 296.33, ALogP 2, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): [3H]C([3H])([3H])NCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-RLXJOQACSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET F207T mutant expressed in african green monkey COS1 cells
Measurement: Kd = 319 nM (pChEMBL 6.5)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIKey: BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.19, ALogP 3.26, HBA 4, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): c1cc2c3c(c1)[C@H]1CCC[C@H]1N3CCNC2
InChIKey: XOSKJKGKWRIMGV-DGCLKSJQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 214.31, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1
InChIKey: FJHHZXWJVIEFGJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125[I]-ET-1 from human ETA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.44, ALogP 2.71, HBA 9, HBD 1, PSA 132.99, QED 0.5
Compound (SMILES): C[C@H](N/C(=N/C#N)Nc1cccc2ncccc12)c1ccccc1
InChIKey: PQYCRDPLPKGSME-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as inhibition of agonist-induced calcium flux pretreated for 3 mins followed by BzATP addition after 3 mins measured every 1 sec for 60 secs and at 5 secs interval throughout testing by Flou-4-AM dye based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl
InChIKey: GMVNBKZQJFRFAR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in human 1321N1 cells assessed as reduction in agonist-induced intracellular Ca2+ levels preincubated for 3 mins followed by agonist addition measured up to 2 mins by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.27, ALogP 4.77, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: YEQJVHQCUDMXFG-FHZYATBESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl
InChIKey: IWMYIWLIESDFRZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of the equilibrative nucleoside transporter (ENT1, SLC29A1) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay (PubChem AID: 1745861)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 604.53, ALogP 5.27, HBA 5, HBD 3, PSA 104.69, QED 0.2
Compound (SMILES): CN(C)CCC(=O)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: OGSIAWJVXJZZOI-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 347.87, ALogP 3.93, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): C[C@]12CC[C@H]3O[C@H]3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ALHYGULCJHAJFX-CWBKUMBBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 288.43, ALogP 3.98, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MNOAOFLIFDRILH-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: UGCIHWZOIVCJGP-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C[C@]12CCCC=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UPJODXGWEXHPEK-BMSLSITRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: LYTVXCQQTLUEQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.44, ALogP 6.16, HBA 3, HBD 1, PSA 54.35, QED 0.54
Compound (SMILES): O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIKey: JYTRCRINABXASK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity at rat mGluR3 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 381.36, ALogP 5.23, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIKey: QFBDRSIFOKYSDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.41, ALogP 5.63, HBA 4, HBD 1, PSA 63.58, QED 0.59
Compound (SMILES): O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(Cl)cc2N1
InChIKey: QWFYXUVFCJKYON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.81, ALogP 4.87, HBA 3, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(Cl)c(Cl)cc4NC(=O)C3)c2)ccn1
InChIKey: CMLVJJVYIVBZNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.28, ALogP 5.83, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4ccc(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: DFWDFOZNVALGES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2
InChIKey: XXIAOXVQWLJIRI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.44, ALogP 5.94, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): Cc1c([C@@H](C)OC(=O)Nc2ccccc2)sc2ncnn12
InChIKey: AOUUMBPBMVOBSP-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 302.36, ALogP 3.41, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1c([C@@H](C)OC(=O)Nc2cccc(F)c2)sc2nncn12
InChIKey: HXUSUWGGPOJXNZ-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.35, ALogP 3.55, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CCN(CC)CCOc1ccc(CCC(Cc2cc3ccc(C)cc3oc2=O)C(=O)NO)cc1
InChIKey: UNOIUBNRWWBQDJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 in cell-free system by fluorescent spectroscopy
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 466.58, ALogP 4.12, HBA 6, HBD 2, PSA 92.01, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@@H](C(=O)NO)C(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: VINTZLVANMVXOH-ZEQKJWHPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 in cell-free system by fluorescent spectroscopy
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 462.55, ALogP 3.04, HBA 6, HBD 3, PSA 117.78, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)NO
InChIKey: QIGGJMQSVPHSJB-YRNVUSSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 530.94, ALogP 6.52, HBA 7, HBD 3, PSA 109.51, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1)NO
InChIKey: SUBNLERWESOYMX-YRNVUSSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 547.01, ALogP 6.99, HBA 7, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO
InChIKey: HRIQVCCRXNQUAH-KPKJPENVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)NO
InChIKey: QAQXTNHOYJTPGB-AWNIVKPZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: DWLVUAOJOFAURW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 580.02, ALogP 7.84, HBA 7, HBD 3, PSA 115.3, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: NVVASLWKXTZLJN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 596.09, ALogP 8.31, HBA 7, HBD 3, PSA 102.16, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: IBUAKKIEDFKTKJ-RVDMUPIBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 606.06, ALogP 8.24, HBA 7, HBD 3, PSA 115.3, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIKey: OZWPBBYNOKRDFB-LFIBNONCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: NREXZVOJRVRMAI-LICLKQGHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: WYZOMYWEQQWFAG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 618.11, ALogP 8.57, HBA 6, HBD 3, PSA 102.16, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ZMYUKKKHJVNBAM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 504.91, ALogP 6.12, HBA 7, HBD 3, PSA 109.51, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: DNZYOZKYEXTOPJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 520.97, ALogP 6.59, HBA 7, HBD 3, PSA 96.37, QED 0.17
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIKey: MYNZGQDLFHVZAO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 348.43, ALogP 2.79, HBA 6, HBD 4, PSA 117.34, QED 0.25
Compound (SMILES): C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21
InChIKey: NKRAIOQPSBRMOV-NRMKKVEVSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in Zika virus GZ01/2016 infected in African green monkey Vero cells assessed as antiviral activity by measuring viral RNA by RT-qPCR method
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 290.28, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.5
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: FITTWLFIFVRTBR-HDOZPKFNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): CN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: FXFWLGLXQDHULE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.54, ALogP 5.01, HBA 7, HBD 1, PSA 60.42, QED 0.46
Compound (SMILES): CC(C)N1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: BYFVNPPBJXPELG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 579.59, ALogP 5.79, HBA 7, HBD 1, PSA 60.42, QED 0.38
Compound (SMILES): CC(C)CN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: IBGHJRNYLZKHRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 593.62, ALogP 6.04, HBA 7, HBD 1, PSA 60.42, QED 0.35
Compound (SMILES): CCOP(=O)([O-])C(=O)NC1CCCCC1.[Li+]
InChIKey: UNVAKRAJEPVVLT-UHFFFAOYSA-M
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.22, ALogP 2.25, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+]
InChIKey: AYPFGFGBDODFHI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed on CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 614.52, ALogP 4.53, HBA 9, HBD 2, PSA 136.42, QED 0.23
Compound (SMILES): C[S+]([O-])(C[C@H](N)C(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZPBYYGXZHJOFIV-XPSMFXCBSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as initial inhibition constant for ammonia dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 495.41, ALogP -2.35, HBA 13, HBD 6, PSA 264.58, QED 0.17
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: HUNDNZUNCNQCRK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 2.48, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: DISKLDRQYHVOPT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.38, ALogP 3.92, HBA 4, HBD 3, PSA 71.6, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIKey: XUAZJBFALQHOFB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.52, ALogP 2.62, HBA 5, HBD 3, PSA 80.83, QED 0.5
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2[nH]1
InChIKey: XIJZOWGASFOIBM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 587.29, ALogP 4.38, HBA 4, HBD 3, PSA 71.6, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3[nH]2)CC1
InChIKey: UAHANCCWNZGFSQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 548.43, ALogP 3.08, HBA 5, HBD 3, PSA 80.83, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: YRMKMEPMFOFXGH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.42, ALogP 3.79, HBA 5, HBD 3, PSA 80.83, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: SLERETJRSLMXIG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 2.49, HBA 6, HBD 3, PSA 90.06, QED 0.46
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: DMQIMKFFQYYLKW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.38, ALogP 4.04, HBA 5, HBD 2, PSA 68.95, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: JCJRRQWOAHHCRM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 2.74, HBA 6, HBD 2, PSA 78.18, QED 0.58
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: BWQVHTJTXLIHEO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 588.27, ALogP 4.65, HBA 5, HBD 2, PSA 68.95, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: WBKIGDGNXRRXNA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 549.41, ALogP 3.35, HBA 6, HBD 2, PSA 78.18, QED 0.42
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: TVENMNGVXOQXLP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: OKLQUANCQYMFOA-ONEGZZNKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 443.38, ALogP 4.58, HBA 3, HBD 2, PSA 51.37, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: WFRTYDJMZVPQJC-JBOYQHEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human recombinant mu opioid receptor expressed in CHO cells coexpressing alphaqi5 assessed as inhibition of dermorphin-induced intracellular calcium mobilization
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2243.63
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@H]1[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc2[C@H]1O
InChIKey: BCOZZDRWMQBVGK-VZQPPDIBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.88, ALogP 7.58, HBA 5, HBD 3, PSA 81, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: RHBSZYMUNFXTGO-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.7, ALogP 5.4, HBA 4, HBD 2, PSA 89.62, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CGICPVYDWUKRBZ-CBZIJGRNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 383.46, ALogP 3.45, HBA 3, HBD 1, PSA 77.23, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(CS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: UJWKPALRJBMWQO-VXNCWWDNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.48, ALogP 2.9, HBA 3, HBD 1, PSA 77.23, QED 0.89
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1C(=O)c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: QGAMWWULGQRYLA-XBYJKWJISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.87, ALogP 7.73, HBA 5, HBD 2, PSA 77.84, QED 0.21
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-ZHIWTBQHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1
InChIKey: GKWHICIUSVVNGX-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B (unknown origin) assessed as inhibition constant
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.43, ALogP 3.98, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): [3H]C([3H])([3H])NCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-RLXJOQACSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET S225H mutant expressed in african green monkey COS1 cells
Measurement: Kd = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIKey: BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in oocytes expressing in human Excitatory amino acid transporter 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.19, ALogP 3.26, HBA 4, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): c1cc2c3c(c1)[C@H]1CCC[C@H]1N3CCNC2
InChIKey: XOSKJKGKWRIMGV-DGCLKSJQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Intracellular Calcium Assay: Cell Lines and Cell Culture.The PathHunter® U2OS HTR2C β-Arrestin cell line (5-HT2cR-U2OS; DiscoveRx) stably express the nonedited human 5-HT2CR isoform (h5-HT2CR). The 5-HT2CR-U2OS cells were grown in Assay Complete U2OS Medium 31 (DiscoveRx) at 37° C., 5% CO2 and 85% relative humidity according to manufacturer's recommendations utilizing AssayComplete Cell Detachment Reagent (DiscoveRx). Cells were passaged at 70-80% confluence and all experiments were conducted using cells in log phase growth.Intracellular Calcium Assay.The ability of the molecules to act as agonists to induce 5-HT2CR-mediated intracellular calcium (Cai ++) release was conducted in an U2OS cell line stably expressing the human 5-HT2CR. For all molecules examined, the observed potency was shifted rightward relative to 5-HT or WAY163909 (Table 1).Intracellular calcium (Cai ++) release was monitored using the FLIPR Calcium 4 Assay Kit (Molecular Devices) according to previously published protocols with minor modifications. See, e.g., Shashack, M. J., et al., ACS Chem Neurosci. 2 (11), 640-644 (2011); Seitz, P. K.; Bremer, N. M., et al., BMC Neurosci. 13, 25 (2012).Cells were plated at 5,000-7,000 cells/well in Assay Complete Cell Plating Reagent 16 (DiscoveRx) in black-sided, clear bottomed 96-well tissue culture plates and allowed to adhere overnight. Medium was removed and replaced with 40 μl Hank's balanced salt solution without calcium, magnesium and phenol red (HBSS; Corning) plus 40 μl Calcium 4 dye solution in Buffer B supplemented with 2.5 mM probenecid (Sigma-Aldrich) to inhibit extracellular dye transport. Plates were incubated for 60 min at 37° C. followed by 30 min at room temperature in the dark.Fluorescence (λex=485 nm, λem=525 nm) was measured using a FlexStation3 (Molecular Devices). Baseline was established for 17 secs before addition of 20 μl vehicle (HBSS without calcium or magnesium) or 5× concentrated compound. Addition of 5-HT, WAY163909, or ligand occurred at the 17-sec time point and fluorescence was recorded every 1.7 sec for 120 sec. Maximum peak height was determined using FlexStation software (SoftMax Pro 5.4). After the final readings, cells were fixed in 2% paraformaldehyde overnight.Data AnalysisPeak responses from each well were normalized to total cell mass as determined with crystal violet staining. See e.g., Ding, C. et al., ACS Chem. Neurosci 3 (7), 538-545 (2012).
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 214.31, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): C[C@H](N/C(=N/C#N)Nc1cccc2ncccc12)c1ccccc1
InChIKey: PQYCRDPLPKGSME-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as inhibition of agonist-induced calcium flux pretreated for 3 mins followed by BzATP addition after 3 mins measured every 1 sec for 60 secs and at 5 secs interval throughout testing by Flou-4-AM dye based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl
InChIKey: GMVNBKZQJFRFAR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as reduction in agonist-induced intracellular Ca2+ levels preincubated for 3 mins followed by agonist addition measured up to 2 mins by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.27, ALogP 4.77, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: YEQJVHQCUDMXFG-FHZYATBESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): CN(C)CCC(=O)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: OGSIAWJVXJZZOI-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 347.87, ALogP 3.93, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MNOAOFLIFDRILH-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: UGCIHWZOIVCJGP-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: LYTVXCQQTLUEQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 423.44, ALogP 6.16, HBA 3, HBD 1, PSA 54.35, QED 0.54
Compound (SMILES): O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIKey: JYTRCRINABXASK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.36, ALogP 5.23, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIKey: QFBDRSIFOKYSDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.41, ALogP 5.63, HBA 4, HBD 1, PSA 63.58, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(Cl)c(Cl)cc4NC(=O)C3)c2)ccn1
InChIKey: CMLVJJVYIVBZNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity at rat mGluR3 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.28, ALogP 5.83, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4ccc(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: DFWDFOZNVALGES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2
InChIKey: XXIAOXVQWLJIRI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.44, ALogP 5.94, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(CCC(Cc2cc3ccc(C)cc3oc2=O)C(=O)NO)cc1
InChIKey: UNOIUBNRWWBQDJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 in cell-free system by fluorescent spectroscopy
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 466.58, ALogP 4.12, HBA 6, HBD 2, PSA 92.01, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)NO
InChIKey: QIGGJMQSVPHSJB-YRNVUSSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 530.94, ALogP 6.52, HBA 7, HBD 3, PSA 109.51, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1)NO
InChIKey: SUBNLERWESOYMX-YRNVUSSQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 547.01, ALogP 6.99, HBA 7, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO
InChIKey: HRIQVCCRXNQUAH-KPKJPENVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)NO
InChIKey: QAQXTNHOYJTPGB-AWNIVKPZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: DWLVUAOJOFAURW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 580.02, ALogP 7.84, HBA 7, HBD 3, PSA 115.3, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: NVVASLWKXTZLJN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 596.09, ALogP 8.31, HBA 7, HBD 3, PSA 102.16, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: IBUAKKIEDFKTKJ-RVDMUPIBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 606.06, ALogP 8.24, HBA 7, HBD 3, PSA 115.3, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIKey: OZWPBBYNOKRDFB-LFIBNONCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11