lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1cc(OC)c(OC)c(Br)c1Br
InChIKey: ZCLLRMAUZWJJOZ-PSASIEDQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration method
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@@H](C)C3)[nH]c(=O)c2s1
InChIKey: RFLZSIWMZSNMIY-SECBINFHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): N/C(COc1ccccc1)=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WPBKMMYHOGCFJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 606.54, ALogP 5.98, HBA 4, HBD 1, PSA 109.71, QED 0.21
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H]([C@@H](C)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: PKLAZAVJDANRMD-DFHRPNOPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.6, ALogP 5.19, HBA 5, HBD 0, PSA 68.2, QED 0.29
Compound (SMILES): C=CC(=O)NCc1cn(Cc2cccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)c2)nn1
InChIKey: UZCIRQAEKNILDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 540.63, ALogP 5.19, HBA 8, HBD 3, PSA 113.41, QED 0.17
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)NC(C)(C)C)cc6)cc5c43)cc21
InChIKey: JXVBUPCEADJXCV-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 578.69, ALogP 5.36, HBA 6, HBD 1, PSA 101.37, QED 0.22
Compound (SMILES): Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: TTZDHGDYMSKHEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.62, ALogP 3.64, HBA 10, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccc3ccccc3c2)n[nH]1
InChIKey: IMNCDLXOKIGZHY-OXGONZEZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-b in presence of varying levels of glucose-1-phosphate and constant concentration of glycogen and AMP preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 356.38, ALogP 0.11, HBA 7, HBD 5, PSA 137.51, QED 0.45
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2N1
InChIKey: PEWSNHABWAWIAB-CQSZACIVSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of His tagged recombinant BRD9 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.49, ALogP 5.25, HBA 5, HBD 2, PSA 62.19, QED 0.59
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCSCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: ISYILQOWKQBKJP-SXOMAYOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.72, ALogP 4.74, HBA 5, HBD 2, PSA 40.19, QED 0.52
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(I)cc1
InChIKey: QZIGFKLCBKYMRW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 389.19, ALogP 3.53, HBA 3, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(F)c3)c2c(=O)[nH]1
InChIKey: MLUCCAMJMIYYED-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of APMA-activated recombinant human MMP-8 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.52, ALogP 3.3, HBA 8, HBD 3, PSA 134.88, QED 0.26
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: XWUSNMULJMQCCC-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 416.39, ALogP 3.05, HBA 7, HBD 0, PSA 107.45, QED 0.28
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: MSSYTYNZHGUWHU-KZIVIZLVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 320.3, ALogP -0.38, HBA 5, HBD 5, PSA 149.95, QED 0.51
Compound (SMILES): Cc1ccccc1CCS(=O)(=O)n1c(=O)[nH]c2ccc(Cl)cc21
InChIKey: PRGDJFRHNCCTOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase K103N mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.83, ALogP 2.71, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)Cc1ccccc1)B(O)O
InChIKey: FYRFOQBOEFAQNE-SFTDATJTSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human HL60 cells using Z-nLPnLDaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.34
Compound (SMILES): COc1ccc(C[C@@H]2C[C@H]2C(=O)O)cc1OC
InChIKey: XCKRGYLMFVOTOT-NXEZZACHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.27, ALogP 1.97, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): COC(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: MHYUTDIUXARMRO-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.54, ALogP 5.21, HBA 5, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): C#CCN(CCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: GHOBXIIAMAHIFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 348.45, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCOc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: UFKJDXKTPYNZRZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of APMA-activated recombinant human MMP-8 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.46, ALogP 1.8, HBA 8, HBD 3, PSA 134.88, QED 0.37
Compound (SMILES): c1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: HDKMMBRKVCIVNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 31768.74 nM (pChEMBL 4.5)
Descriptors: MW 276.3, ALogP 3.2, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): C[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(C)c3)nc21
InChIKey: SXWUXXWVCWEUTA-LBPRGKRZSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.39, ALogP 3.52, HBA 7, HBD 0, PSA 74.31, QED 0.48
Compound (SMILES): Nc1cccc(-c2cc(C(=O)O)nc(C(=O)O)c2)c1
InChIKey: FXWFQAQXUDVIOS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal NDM-1 (unknown origin) extracted from Escherichia coli BL21
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 258.23, ALogP 1.73, HBA 4, HBD 3, PSA 113.51, QED 0.72
Compound (SMILES): Nc1n[nH]c(N2CCC(NS(=O)(=O)Cc3ccc(Br)cc3)CC2)n1
InChIKey: DKZPRSBZUFBDCL-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.32, ALogP 1.24, HBA 6, HBD 3, PSA 117, QED 0.68
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCNC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: KPOOFFLKPFCZFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.55, ALogP 1.48, HBA 6, HBD 3, PSA 124.84, QED 0.55
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)C(CC1CCN(Cc2ccccc2)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: BWGYNAONEDLZHL-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of CML binding to RAGE (unknown origin) by ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 761.02, ALogP 9.12, HBA 7, HBD 2, PSA 92.37, QED 0.09
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: MEXKJXMFBKRTPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.46, ALogP 3.07, HBA 6, HBD 1, PSA 87.12, QED 0.59
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cccnc3)cc2)nc2ccccc21
InChIKey: BPXHAJNTGDLWNI-PCLIKHOPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Non-competitive inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using varying levels of tyramine as substrate pretreated for 30 mins followed by substrate addition measured for 30 mins by Line-weaver burk plot method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.42, ALogP 3.5, HBA 5, HBD 1, PSA 72.17, QED 0.33
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2C(F)(F)F)C1
InChIKey: KHCMVIHRDMAXLD-CZUORRHYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.4, ALogP 4.35, HBA 4, HBD 0, PSA 66.22, QED 0.76
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2CCC2)C1
InChIKey: FNWYEQAFIMVQTL-BETUJISGSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.46, ALogP 1.64, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(Br)cc3)cc2o1
InChIKey: XBQHFKZKJXERFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.17, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(Cl)c2)CC[C@]314
InChIKey: PBRQXWSWSALGLI-JKKCREDMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 611.12, ALogP 4.03, HBA 7, HBD 1, PSA 109.52, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIKey: QVXIQXSLFQYPHA-GQCTYLIASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 278.14, ALogP 4.28, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2
InChIKey: HOCOKOKYRFWIAT-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residues) amide-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.39, ALogP 3.84, HBA 6, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: FHBZKZXRDXKXBH-LJAQVGFWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 547.62, ALogP 4.99, HBA 5, HBD 5, PSA 138.34, QED 0.17
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: RONMOMUOZGIDET-HIFRSBDPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 139.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 342.45, ALogP 2.32, HBA 4, HBD 1, PSA 68.36, QED 0.91
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: GGQAXNFSEUSJJE-HJWRWDBZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.88, ALogP 2.28, HBA 4, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccco2)nc2ccccc12
InChIKey: CHGWPLSMDGRLPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR in presence of GTP by radioligand binding assay
Measurement: Ki = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 212.21, ALogP 2.18, HBA 3, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NC1CN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)C1
InChIKey: NTDJUQMCJZLDRA-WBWPUUECSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic acetylcholine receptor M2 expressed in CHOK9 cell homogenate after 2 hrs by liquid scintillation counting assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 950.24, ALogP 8.12, HBA 9, HBD 3, PSA 140.88, QED 0.1
Compound (SMILES): C[C@@H]1c2nnn(-c3ncccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: JNGNNZPGWQOPGA-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 ul volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250Ã¿ the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 uL of the compound into 300 uL of assay buffer. A further 3x dilution occurred when transferring 50 uL/well of the compound plate to 100 uL/well in the cell plate. Cells were incubateÂ  with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 uL/well of BzATP (final concentration is 250 uM BzATP (human and rat) or 600 (mouse)). The fluorescence change was measured 180 seconds after adding the agonist.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 422.8, ALogP 3.49, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): CC(=O)N1C[C@H](C)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: LDDBFWKVTAJCPF-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.92, ALogP 2.87, HBA 7, HBD 1, PSA 120.62, QED 0.64
Compound (SMILES): CCCCc1cc(OC2CCN(CCC(C)S(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: IUAZASPCGILBRL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 432.63, ALogP 4.63, HBA 5, HBD 0, PSA 59.5, QED 0.55
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CCDWKOPCDXYXLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human A2058 cells assessed as reduction in phosphorylation of S6 at ser235/236 residues after 1 hr by in-cell Western method
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 343.39, ALogP 0.19, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: PNAVYQLZJZNXTL-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.51, ALogP 0.31, HBA 7, HBD 3, PSA 139.36, QED 0.4
Compound (SMILES): CCCc1cc(OC)cc(OC)c1C(=O)O
InChIKey: XGIXMYBCHAOXRC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of PTPLAR (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 224.26, ALogP 2.35, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1csc2c(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)cc4)nc3N)nc(Cl)nc12
InChIKey: HLRDOMFIYHUBLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal GST-tagged human Axl (464 to 885 end residues) cytoplasmic domain expressed in baculovirus expression system using HS1 peptide as substrate after 40 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 536.11, ALogP 4.87, HBA 10, HBD 2, PSA 101.02, QED 0.35
Compound (SMILES): CN1CCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(Cl)cc2)C1
InChIKey: AXPVGJNPJSMCLA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.88, ALogP 2.8, HBA 7, HBD 0, PSA 55.43, QED 0.53
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: NNSVOPTWCBGCJU-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 487.65, ALogP 4.54, HBA 5, HBD 2, PSA 75.06, QED 0.31
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MWBHBZAMHXOALF-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 526.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: QEPJRHCJSLUZAD-UDQMZMDLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1508.75
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCCC(O)CC1
InChIKey: OBUFCLXOXFTCTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 4.26, HBA 4, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CC[C@@H](O)CC2)cc1F
InChIKey: RVDMLRAYMNKJCP-PHIMTYICSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(NCCCO)cnc3-c3cc(F)ccc3O)cc12
InChIKey: BZERMWHEQZQJAB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.43, ALogP 4.24, HBA 5, HBD 4, PSA 94.06, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(OCC3CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: VLIHIKUSLSDZHS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.42, ALogP 2.92, HBA 7, HBD 1, PSA 87.44, QED 0.58
Compound (SMILES): C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1
InChIKey: PUIXMSRTTHLNKI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 561.47, ALogP 3.54, HBA 9, HBD 1, PSA 101.82, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: RIQACLQMPHPJFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.62, ALogP 3.17, HBA 9, HBD 1, PSA 123.88, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnnn2CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: FMUSTPSFDOKRPZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-DA at human DAT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.46, ALogP 3.2, HBA 7, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: LDJGDAAJDXCPEX-HXOBKFHXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 594.67, ALogP 5.3, HBA 9, HBD 1, PSA 87.99, QED 0.3
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc(F)cc2)c1
InChIKey: QPZNYFVGAACKOW-CMDGGOBGSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 273.26, ALogP 3.65, HBA 3, HBD 0, PSA 52.37, QED 0.62
Compound (SMILES): Nc1nc(-c2cccc(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KRTWVDXLRBRAQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5ncc(/C=N/O)c5c4)CC3)ccc(O)c2[nH]1
InChIKey: KHNMKPXPIOAOHB-WPWMEQJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 476.54, ALogP 2.67, HBA 9, HBD 3, PSA 118.69, QED 0.15
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)c(F)c1
InChIKey: RDPOPDPPURGNLZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.22, ALogP 2.41, HBA 3, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C12CC3CC(CC(C3)C1)C2
InChIKey: OSYZZQUHPRJBMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 634.63, ALogP 7.12, HBA 3, HBD 1, PSA 100.48, QED 0.24
Compound (SMILES): NC(=O)c1cnc(SC2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: YELZIMYSGBRSRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 369.51, ALogP 3.91, HBA 5, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)nc(C(F)(F)F)c1
InChIKey: ATVYUGGFTFHRQN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.48, ALogP 5.5, HBA 5, HBD 2, PSA 77.24, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21
InChIKey: BJBWVOBOLAGWJS-DEOSSOPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 5.83, HBA 5, HBD 1, PSA 72.69, QED 0.41
Compound (SMILES): Cl.O=C(O)c1cccc(C[C@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: CKXCBIORMPEYNF-XQKZEKTMSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK3 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 0.99, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): Nc1nc(Cl)c2cnn(Cc3cc4c(cc3Br)OCO4)c2n1
InChIKey: BIABSXPPEYWVER-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 382.61, ALogP 2.6, HBA 7, HBD 1, PSA 88.08, QED 0.69
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1
InChIKey: WANIDIGFXJFFEL-SANMLTNESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.57, ALogP 4.06, HBA 8, HBD 0, PSA 102.98, QED 0.26
Compound (SMILES): COc1ccc(OCC2c3ccc(OCC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VOLDDLWTNMBMID-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480, ALogP 6.2, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4F)C(=O)[C@@H]23)cc1C(F)(F)F
InChIKey: JMIJHHCCJXAAIY-XWFZLUIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 1 hrs by TopCount scintillation counting assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 460.47, ALogP 5.33, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UGNRHGQTUACYOI-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 516.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c2ccccc2)cc1
InChIKey: UBKCMPKCMMEDIG-OAQYLSRUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 424.48, ALogP 2.53, HBA 5, HBD 3, PSA 120.93, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: VLHRNMSUNLFBOW-GCXHJFECSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)c(F)c2)cc1
InChIKey: MXTFYLVHJCXLKY-KRXBUXKQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 150.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.34, ALogP 2.26, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): Cl.O=C(O)c1cc([C@H]2CCN[C@@H]2C(=O)O)ccc1Br
InChIKey: NXAYZLNELKIUOC-QJVKKXMWSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-KA from recombinant homomeric rat GluK3a receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.13, ALogP 1.68, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: SFGAMHAXMGIWOF-IQBDGJDESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1529.8
Compound (SMILES): Cl.Cl.NC(N)=N/C(N)=N/Cc1cccc(Br)c1
InChIKey: UFSGEXYUCLNFDW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.13, ALogP 0.54, HBA 1, HBD 3, PSA 102.78, QED 0.54
Compound (SMILES): CC(CC(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1ccccc1
InChIKey: HZDAQXMGNYLXAY-JWIMYKKASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 141.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.56, ALogP 4.27, HBA 5, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): C[C@H](OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: UZHILJDZNOKUEH-JTSKRJEESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.45, ALogP 4.45, HBA 3, HBD 1, PSA 50.69, QED 0.72
Compound (SMILES): CCCSC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: ABXYYILULHRPPW-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 388.57, ALogP 5.95, HBA 4, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NCc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: LIPLZRHNAQDECM-VSBZFQJLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 290.32, ALogP 0.28, HBA 4, HBD 4, PSA 112.65, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ADVMJOYNQRNHGW-VTWSTLNFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1237.48
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(C4CCCC4)CC3)ccc12
InChIKey: QAFQNYQSHKJJPP-AJTFRIOCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assays: Receptor binding assays were performed by the Psychoactive Drug Screening Program (PDSP) at Chapel Hill, N.C. The assay protocol book can be accessed free of charge at: website pdsp.med.unc.edu/PDSP %20Protocols %20II %202013-03-28.pdf, which is incorporated by reference in it's entirety for all purposes. Briefly, Sig1Rs and Sig2Rs were sourced from homogenates of Guinea pig brains and rat livers, respectively. Assessment of Sig1R binding affinity was determined via competition binding assays with the radioligand [3H]-(+)-pentazocine. Sig2R binding affinity was determined through competition binding assays using the radioligand [3H]-ditolylguanidine in the presence of (+)-pentazocine to block Sig1R binding sites. For primary binding results, non-specific binding in the presence of 10 mM is set as 100% inhibition; total binding in the absence of haloperidol is set to 0% inhibition. The radioactivity in the presence of the test compound is calculated with the following equation and expressed as a percent inhibition: % inhibition=(sample CPM non-specific CPM)/Total CPM−non-specific CPM)×100. The normalization process is carried out in Prism or Excel. To determine secondary binding results, CPM/well are pooled and fitted to a three parameter logistic function for competition binding in Prism v 5.0 to determine IC50 values, which are converted to Ki according to the Cheng-Prusoff equation.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.61, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): O=C(c1ccccn1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: KNSLIIDKGDUTAR-OFPFPLLESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant DOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 455.6, ALogP 4.01, HBA 4, HBD 1, PSA 56.67, QED 0.76
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: QUFMZNYDEPSZLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 645.8, ALogP 4.37, HBA 10, HBD 3, PSA 137.84, QED 0.15
Compound (SMILES): Cc1cccc(CN2CCc3[nH]c(-c4ccnc(NC5CCOCC5)n4)cc3C2=O)n1
InChIKey: IYYIFHJQDSMTKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 418.5, ALogP 2.96, HBA 6, HBD 2, PSA 96.03, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(F)(F)F)cn2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: JMGFWSMPUFUROT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 667.42, ALogP 7.48, HBA 7, HBD 1, PSA 103.18, QED 0.15