lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C(c2ccccc2)n2ccnn2)c2cc(Br)ccc21
InChIKey: MKRAFDKROIAAMC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.28, ALogP 4.65, HBA 4, HBD 0, PSA 35.64, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4cc(C)ccc43)cc2)[C@H]1NC(C)=O
InChIKey: CNXZLXLHBKMNQX-WIIGKZCBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 505.66, ALogP 4.64, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCCCCCC)c3CN1CC2
InChIKey: PVXJKZIZVPZHDE-VWLOTQADSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 546.55, ALogP 7.43, HBA 5, HBD 2, PSA 62.16, QED 0.27
Compound (SMILES): Cc1cc(OCCc2ccc[n+]([O-])c2)cc(C)c1C
InChIKey: BMXOVJVTHAQWBI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 257.33, ALogP 2.87, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): O=C(NC(C(=O)N1CC[C@H](CO)C1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: LCEWQOMOXRZVDZ-KEJDIYNNSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 550.5, ALogP 5.7, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): O=C1NCc2ccccc2-c2cc(c(F)cc2F)NS(=O)(=O)c2cc1cc(Cl)c2O
InChIKey: IHUOHJDNYCBQBU-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACLY (unknown origin)
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.85, ALogP 4.04, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: AXPGRWCCCLWKQJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 851.96, ALogP 5.22, HBA 12, HBD 3, PSA 197.82, QED 0.1
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccccc2OC)s1
InChIKey: IXMHFTHUFHLMGH-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.41, ALogP 3.18, HBA 7, HBD 1, PSA 86.23, QED 0.76
Compound (SMILES): Nc1ccc2cc(OCCOCCn3cc(COc4cccc5nc(N)ccc45)nn3)ccc2n1
InChIKey: WKXUIRFECSBIQI-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1I
InChIKey: CCHPYOPDVBGAHC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 661.58, ALogP 6.12, HBA 6, HBD 3, PSA 113.69, QED 0.18
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccc(O)c2)on1
InChIKey: CEZGGAJUJYRTLE-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His-tagged MLLT1 YD domain (unknown origin) assessed as disruption of protein binding to histone peptide using biotinylated histone peptide as substrate by AlphaScreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.3, ALogP 2.72, HBA 4, HBD 2, PSA 75.36, QED 0.9
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)cc1
InChIKey: CNEFTZVVRHUDCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 15390 nM (pChEMBL 4.809999942779541)
Descriptors: MW 410.48, ALogP 3.8, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): C[C@@H](c1cccc(F)c1)n1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c1=O
InChIKey: MVKABGMNVFRRMU-NSHDSACASA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 473.29, ALogP 4.8, HBA 6, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)CCC3CCNC3)CCN42)c1C(F)(F)F
InChIKey: JUWCFOBETJOFDM-AKQSQHNNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 689.18, ALogP 4.53, HBA 10, HBD 2, PSA 121.97, QED 0.37
Compound (SMILES): COc1cc2c(C(=O)Nc3ccccc3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: WDKBYUIKLXYHDF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 4.33, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): Cn1cc(Cl)c2cc(CNC(=O)N3CC4(CC(=O)c5ccccc5O4)C3)ccc21
InChIKey: ISHYOLKNRKYWGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.87, ALogP 3.76, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): CCC[C@@H]1C[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QLSWJTUDHCKJBC-DTSKBCQWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant His-tagged RSK2 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 542.54, ALogP 3.37, HBA 11, HBD 4, PSA 172.96, QED 0.32
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Oc3ccc(C)cc3OC)cc2)cc1OC
InChIKey: SVRSNAPDOZGGGS-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 535.6, ALogP 6.92, HBA 7, HBD 1, PSA 83.84, QED 0.22
Compound (SMILES): O=C1NC(NC2CCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VGWCJGBQHCMHNJ-QPEQYQDCSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.4, ALogP 2.66, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCCCCCCCCCO)ccc3C2=O)ccc1O
InChIKey: FRXXTMYVUNTBBF-UQQQWYQISA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of pancreatic lipase (unknown origin) by spectrophotometeric analysis
Measurement: IC50 = 37670 nM (pChEMBL 4.420000076293945)
Descriptors: MW 440.54, ALogP 5.51, HBA 6, HBD 2, PSA 85.22, QED 0.32
Compound (SMILES): O=C1CCC(CSc2ccccc2[N+](=O)[O-])C(=O)N1
InChIKey: ZJHBTYOIMUAONL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 280.31, ALogP 1.74, HBA 5, HBD 1, PSA 89.31, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1
InChIKey: UDAWIVJQBNORMT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.96, ALogP 4.37, HBA 7, HBD 2, PSA 68.18, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: LSOFLHQCDMMLMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7791 nM (pChEMBL 5.110000133514404)
Descriptors: MW 488.98, ALogP 4.82, HBA 4, HBD 3, PSA 93.36, QED 0.38
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(Cl)c(OC)cc2OC)cc1
InChIKey: HUUTUIBRPCQSNF-JXMROGBWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.81, ALogP 4.65, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): C[C@@H](O)CNc1nccc(-n2c(CC#N)cnc2-c2ccc(F)c(C(F)(F)F)c2)n1
InChIKey: GXHNDVQIVCWVNB-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.37, ALogP 3.35, HBA 7, HBD 2, PSA 99.65, QED 0.59
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)NOC)CCC3)c(F)c2)c1
InChIKey: CLBGIXWSSHQOAT-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.4, ALogP 3.74, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): N[C@@H]1Cc2ccccc2C12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: IPUGYWBSZWTMTM-OAQYLSRUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.57, ALogP 3.25, HBA 7, HBD 2, PSA 99.85, QED 0.48
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4cccnc4)o3)[C@H]2SC1
InChIKey: QVTCFDAMJKJIJG-DNVCBOLYSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 74420 nM (pChEMBL 4.130000114440918)
Descriptors: MW 427.44, ALogP 1.79, HBA 7, HBD 2, PSA 121.97, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(F)cc(-c3n[nH]c4ncc(-c5cccc(S(C)(=O)=O)c5)cc34)c2)cc1
InChIKey: UJHRAQHUPBZAQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 531.57, ALogP 5.49, HBA 6, HBD 3, PSA 126.07, QED 0.27
Compound (SMILES): CN(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: AUGRKZAFBVCEBZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 469.94, ALogP 5.28, HBA 6, HBD 3, PSA 112.82, QED 0.31
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3F)nc(NCC3(N)CC3)nc21
InChIKey: HIXYQPJNADWOII-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.36, ALogP 2.29, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(/C=C/C(=O)NO)cc3)CC1)C2
InChIKey: YDGCPLJSOWXJQC-BQYQJAHWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.56, ALogP 3.88, HBA 6, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): C[C@@H](CC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: XDJWETHIUZQSGZ-LPHOPBHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: MOR cAMP Agonist and Antagonist Assays: CHO Tag-lite human mOR stable cell line from Cisbio (NCBI accession number: NM_000914.3, Bedford, Mass.) were seeded and grown to approximately 80% confluence in Ham F-12 with 10% FBS, 50 U/ml penicillin, 50 μg/ml streptomycin, 2 mM Hepes, and 1 mg/ml geneticin (Invitrogen, Carlsbad, Calif.). Cells were then harvested using accutase (Corning. Coming, N.Y.), centrifuged at 1300 RPM for 5 min, and plated at 5000 cells per 5 μL per well in a 5× dilution of stimulation buffer consisting of the HTRF cAMP Gi kit, water and IBMX at 0.5 mM (Cisbio, Bedford, Mass.) in white HTRF low volume 384 well plates (Cisbio, Bedford, Mass.). Plates were then incubated at 37° C. in 5% CO2 for 10 minutes. For the agonist assay, forskolin was added to a final concentration of 4 μM. For the antagonist assay, forskolin (4 μM) and DAMGO at EC90 final concentration were added. Test compounds were dissolved in DMSO and water, and then serially diluted to working concentrations such that the concentration of DMSO was less than 0.1%. Diluted test compounds were added at 2.5 μL per well, and plates were incubated at 37° C., and 5% CO2 for 15 minutes, and then at room temperature for 15 minutes. Next 5 μl/well of cAMP Eu-cryptate and 5 μl/well of anti-cAMP-d2 (both diluted 1:20 in lysis buffer) were added, and plates were incubated at room temperature for 1 hour. Following incubation, plates were read in a Synergy Neo2 multi-mode reader (Biotek, Winooski, Vt.). Plate reader settings were set to time resolved fluorescence with excitation at 330 nm and emissions of 620 nm and 665 nm. Emission fluorescence was normalized (665/620 nm signal×1000). For the agonist assay, data was normalized using the maximal DAMGO response. Measurements were performed in triplicate and the dose response was fit using nonlinear regression.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.47, ALogP 3.17, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: QCPZBJHECPIRCW-GXDHUFHOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 280.32, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3ccc(Cl)cc32)[C@H]1c1cccc(Cl)c1Cl
InChIKey: JFQUVXMAMAXJRE-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 616.97, ALogP 7.22, HBA 5, HBD 4, PSA 99.69, QED 0.23
Compound (SMILES): O/N=C/c1cc(Br)cc(CN2CCN(c3ccncc3)CC2)c1O
InChIKey: OPACGYUGWYNSQL-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.27, ALogP 2.68, HBA 6, HBD 2, PSA 72.19, QED 0.48
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccc2ccccc2c1
InChIKey: OJKUBSIIKJVKQP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 525.41, ALogP 5.41, HBA 5, HBD 1, PSA 68.92, QED 0.3
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NC2CCCC(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: ILTRIOQDZUXVFP-OQLLNIDSSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 614.75, ALogP 5.67, HBA 8, HBD 3, PSA 116.55, QED 0.17
Compound (SMILES): COC(=O)C(Cc1ccccc1I)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: TUGDQIGXMLHXSL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 4377 nM (pChEMBL 5.360000133514404)
Descriptors: MW 552.41, ALogP 3.93, HBA 5, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(C(C)=O)CC3)CC4)nc2N1Cc1cccs1
InChIKey: HYADALKUILXFKH-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 328.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 618.76, ALogP 3.11, HBA 10, HBD 1, PSA 114.45, QED 0.41
Compound (SMILES): COCCNC(=N)NCCC[C@H](N)c1noc(=O)[nH]1
InChIKey: FHZVWHPQDRDCQT-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in HEK293 cells using ADMA as substrate preincubated for 5 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 272.31, ALogP -1.1, HBA 6, HBD 5, PSA 142.05, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1
InChIKey: ROPKBTAXRMZNIJ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.51, ALogP 4.94, HBA 5, HBD 0, PSA 51.02, QED 0.48
Compound (SMILES): C[C@H](C[C@@H](F)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: QEHUVDYKCYBWLR-SWSYAYITSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 426.57, ALogP 3.4, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): O=C1Nc2cc(CS(=O)(=O)c3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: VFLPOFHPMNYCOH-JMIUGGIZSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(OC)c3ccc(OC)nc23)cn1
InChIKey: ZUGAAXJGAMPFAI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.59, ALogP 4.22, HBA 8, HBD 2, PSA 101.5, QED 0.41
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: XVUYJLNRCGTERH-ZYALHISHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1251.26
Compound (SMILES): Cc1ccccc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: HAEFJVPMEPTGPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.37, ALogP 3.36, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4(F)F)cn3)CC2)cc1
InChIKey: GLKJXMSLKUEYGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.65, ALogP 4.34, HBA 7, HBD 1, PSA 115.63, QED 0.38
Compound (SMILES): O=C1CCC(NC(=O)c2cc(F)c(F)c(F)c2F)C(=O)N1
InChIKey: HOAHVHODYFOOBF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 304.2, ALogP 0.78, HBA 3, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): COc1cccc(C(c2ccc(OC(F)(F)F)cc2)N2CCN(c3cnccn3)CC2)c1O
InChIKey: CQAQJIOQSCHIBX-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 460.46, ALogP 4, HBA 7, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-FYVPPRJRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)/C=C/C(=O)c3ccccc3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: YGLHLIODDXJGFV-BUHFOSPRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 178.3 nM (pChEMBL 6.75)
Descriptors: MW 494.6, ALogP 5.07, HBA 7, HBD 2, PSA 101.8, QED 0.24
Compound (SMILES): C[C@@H]1C[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1C
InChIKey: WZNBROSXRNFARP-IBGNWTHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.37, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: HUPMTHOUFSNQRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.85, ALogP 5.08, HBA 3, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CCC1CC1
InChIKey: POPCEFBMGMRZJG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 464.5, ALogP 1.96, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): CCC[C@@H](CCNC(C)=O)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: FMUONUOYVBPZQE-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 524.67, ALogP 2.84, HBA 10, HBD 4, PSA 141.24, QED 0.27
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CCC3(CCOCC3)C2)c(F)c1
InChIKey: ALFZBAFPSSHPKA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 410.47, ALogP 4.73, HBA 4, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)c(O)cc3[nH]2)cc1
InChIKey: XLVYJZFEDCCNBE-ABYGYWHVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 NL4-3 reverse transcriptase by RT-PCR analysis
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 581.69, ALogP 3.64, HBA 7, HBD 5, PSA 152.19, QED 0.16
Compound (SMILES): O/N=C/c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: VODXZJPMBCMFBW-RPPGKUMJSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.33, ALogP 5.42, HBA 7, HBD 1, PSA 80.6, QED 0.21
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cccc([N+](=O)[O-])c2)c(C(F)(F)F)c1
InChIKey: IJAYAXNUUROFJP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 19.72 nM (pChEMBL 7.710000038146973)
Descriptors: MW 353.3, ALogP 4.86, HBA 3, HBD 1, PSA 80.44, QED 0.61
Compound (SMILES): CCN1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
InChIKey: NCOGAYWUUOMMOT-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 604.94, ALogP 6.69, HBA 4, HBD 0, PSA 60.93, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NC(=O)c2cc3cc(Oc4ccc(Cl)c(Cl)c4)ccc3[nH]2)cc1
InChIKey: XEMGDDLDXJGHQC-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 533.39, ALogP 5.56, HBA 6, HBD 2, PSA 114.56, QED 0.3
Compound (SMILES): Nc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: UBTICRFFJYPZPY-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.43, ALogP 2.47, HBA 9, HBD 4, PSA 180.63, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4C[C@H](O)C4)c23)ccc1N(C)CCN(C)C
InChIKey: MINQSXMWMZOXDU-HZCBDIJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.64, ALogP 4.61, HBA 8, HBD 3, PSA 106.76, QED 0.26
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1ccc3ccccc3c1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: GZEDEKFDZMUCGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated H4 peptide as substrate preincubated for 15 mins followed by SA-Tb and GST-XL665 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 497.58, ALogP 4.46, HBA 5, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N([C@H](C[C@@H](C(=O)O)N3C(=O)S/C(=C\c4ccc(OC)cc4)C3=O)C(=O)O)C2=O)cc1
InChIKey: KRAZRJSGPFUTIA-GXAXEPTESA-N
Target: 4-hydroxy-tetrahydrodipicolinate synthase 2, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FVC8
Assay: Inhibition of Arabidopsis thaliana DHDPS2
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 598.61, ALogP 3.77, HBA 10, HBD 2, PSA 167.82, QED 0.38
Compound (SMILES): O=C(CCCc1cccs1)NCc1ccccc1
InChIKey: KTAGDLQXSXQTND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.37, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: ATDPSSSBWRYFBA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 213.22, ALogP 2.46, HBA 3, HBD 0, PSA 49.57, QED 0.73
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC(O)C(C)(C)O)c(O)c1C(=O)O
InChIKey: DXMRIITZCLCWPZ-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.51, ALogP 3.93, HBA 5, HBD 5, PSA 118.22, QED 0.29
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIKey: LQSRIPAMJVTBAV-HXUWFJFHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.6, ALogP 5.01, HBA 7, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCN(CC(F)F)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: NECXRLQHYLEXMB-QPXQOZNCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.54, ALogP 0.13, HBA 11, HBD 4, PSA 156.58, QED 0.34
Compound (SMILES): Cc1[nH]c(-c2cccc(N)c2)c2c1C(=O)CCCC2
InChIKey: FRCOUOQCUILHQF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 43350 nM (pChEMBL 4.360000133514404)
Descriptors: MW 254.33, ALogP 3.48, HBA 2, HBD 2, PSA 58.88, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CC(=O)O)C3)cc1C#N
InChIKey: TTYSPSLYQFEUEO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.54, ALogP 3.09, HBA 6, HBD 1, PSA 116.93, QED 0.65
Compound (SMILES): O=C(NN1CCOCC1)c1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: BEDUACGTRWXVSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7418 nM (pChEMBL 5.130000114440918)
Descriptors: MW 351.41, ALogP 2.15, HBA 5, HBD 3, PSA 82.28, QED 0.66
Compound (SMILES): CN1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: VNAAWVBBZWQVDU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 511.47, ALogP 5.9, HBA 7, HBD 3, PSA 78, QED 0.36
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(Cl)cc1Cl
InChIKey: PEHVAMXPHNBMGZ-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.27, ALogP 3.64, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-GOEBONIOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): CN1CCC=C(c2n[nH]c3c(Cl)ccc(F)c23)C1
InChIKey: FNKNXXOTYSIXJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 265.72, ALogP 3.07, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4Cl)c23)C1
InChIKey: FRBVUOIUPMIQTN-CMPLNLGQSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.3, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.68
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CCCC2=O)cc1
InChIKey: CYHSUTOUGLUUPG-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.56, ALogP 2.2, HBA 8, HBD 1, PSA 110.81, QED 0.45
Compound (SMILES): COc1ccc(-c2sc(NC(=O)Cc3ccccc3)nc2C)cc1NS(=O)(=O)c1ccccc1F
InChIKey: DEQXSZKUWVUMDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 511.6, ALogP 5.25, HBA 6, HBD 2, PSA 97.39, QED 0.34
Compound (SMILES): CC[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: MFLKPCAUPXBTPC-IUIMMGEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.39, ALogP 1.48, HBA 6, HBD 3, PSA 86.61, QED 0.75
Compound (SMILES): CCCCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: DLDYOMRJCIUSIG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: KXHUDDYEQUSAND-IBGZPJMESA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 518.56, ALogP 4.07, HBA 7, HBD 4, PSA 164.4, QED 0.27
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIKey: KTTWSSMXJLFPRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 398.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 565.42, ALogP 4.38, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): O=C(CCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: PYQMGVXDFBHWSS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2149 nM (pChEMBL 5.670000076293945)
Descriptors: MW 418.5, ALogP 2.84, HBA 7, HBD 3, PSA 103.27, QED 0.31
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(Nc2ccccc2)n1
InChIKey: JCTOCSMGNIHFPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 410.43, ALogP 4.1, HBA 6, HBD 2, PSA 83.04, QED 0.66
Compound (SMILES): Cn1cc(-c2ccnc3[nH]c(C(F)(F)F)cc23)c(-c2ccc(F)cn2)n1
InChIKey: OMEJGENWYHYKFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.3, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CC[C@H]1CC[C@@H](OC(=O)Cc2ccncc2)CC1
InChIKey: OXWFJOQWZXQYJJ-XBXGTLAGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human MCF-7aro cells using [1beta-3H] androstenedione as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 21677.04 nM (pChEMBL 4.659999847412109)
Descriptors: MW 247.34, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)nc1
InChIKey: QXQVZTZWBBZTHB-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 725.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 453.52, ALogP 2.92, HBA 6, HBD 3, PSA 126.65, QED 0.53
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccccc4F)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: GCQDFIHRSLQAHL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 695.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 576.04, ALogP 5.61, HBA 9, HBD 4, PSA 134.67, QED 0.19
Compound (SMILES): CCNC(=O)c1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: GCCRQHOZDLHHMW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.48, ALogP 4.07, HBA 4, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ccc(-c3cc[nH]n3)nc2n1
InChIKey: BBWIJYFYUMRRRF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 267.3, ALogP 1.57, HBA 6, HBD 3, PSA 105.4, QED 0.66
Compound (SMILES): CCC(=O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1
InChIKey: WEYIDXLVIFXERH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 3.92, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): CSc1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: MTFIDNUEPWNHQF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 536.61, ALogP 4.39, HBA 9, HBD 2, PSA 96.78, QED 0.28