lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccnc1NC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NOGZIKCVDIRZRX-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) expressed in human HeLa cells transfected with empty vector using [3H]AEA as substrate after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.39, ALogP 4.94, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@@H]2C
InChIKey: ZZJIAOWVSKZQGQ-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.82, ALogP 4.62, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NC(=O)NC)cc5)cc4c32)ccc1C
InChIKey: ISQNGOQQSMUJCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.56, ALogP 5.39, HBA 5, HBD 3, PSA 105.12, QED 0.22
Compound (SMILES): COc1ccc2c(ccn2CCOc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c1
InChIKey: YBBZZJRLVFMWIZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST/C-terminal His-tagged recombinant human HDAC4 (648 to 1057 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.51, HBA 6, HBD 3, PSA 101.82, QED 0.2
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CC1)C(=O)O
InChIKey: RVJYCFNGLZRMAA-WDSKDSINSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 203.19, ALogP -0.72, HBA 4, HBD 3, PSA 109.85, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F
InChIKey: JIZGLOVJKCSHTH-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 2.45, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: RKVGVUCXMUXZTG-PAMYNROXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [26,27-Methyl-3H]-1,25(OH)2D3 from recombinant human GST-tagged VDR LBD (140 to 427 residues) expressed in Escherichia coli BL21 preincubated for 30 mins followed by radioligand addition measured after 20 hrs
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): CCCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: SKEGMIPRMMELBX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.55, ALogP 1.05, HBA 6, HBD 4, PSA 130.75, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccoc5)cc4c32)ccc1C
InChIKey: KOIOINMFIPQGKH-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 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.46, ALogP 5.23, HBA 5, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIKey: QMFOOTIKJFKPLV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1CC1CC1
InChIKey: IYVQUHRNZDGSGE-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.28, ALogP 2.66, HBA 5, HBD 2, PSA 80.04, QED 0.91
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: LSLNGFZUTDYCNC-DHDCSXOGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.82, ALogP 3.26, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: YXDUCEZSXPKKPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA-II assessed as inhibition constant preincubated for 15 mins by bromothymol blue staining based assay
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.15
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: GXGDUSSGELSHSV-AREMUKBSSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at His6-tcs-human RORalpha LBD assessed as inhibition of biotinylated PGC1alpha (130 to 154 residues) peptide recruitment incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 633.67, ALogP 5.9, HBA 8, HBD 2, PSA 123.69, QED 0.21
Compound (SMILES): O=C(O)C1CC1c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: FSTPDNMLAIYLTA-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by epsilonNAD+ addition measured at 30 mins in presence of 14.3.3beta and epsilonNAD+ by real-time fluorescent assay
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 276.32, ALogP 1.66, HBA 4, HBD 2, PSA 83.05, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C
InChIKey: LCJSUUXDTVNFHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 605.62, ALogP 8.24, HBA 5, HBD 1, PSA 73.22, QED 0.15
Compound (SMILES): N#C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: NIPVOZTXTNRTJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 261.16
Compound (SMILES): COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: DERVNKULTWJINM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.92, ALogP 2.77, HBA 7, HBD 2, PSA 115.21, QED 0.57
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(CO3)[C@H]2C/C=C2/C(=O)OC[C@H]2O)[C@]1(C)CO
InChIKey: MMSUDXPTHLZGGS-SSGWBGPFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCN(C)CC1
InChIKey: LFOZAGZOWUEXKO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild-type GST-tagged ALK expressed in Baculovirus expression system using Tyr 1 peptide as substrate after 1 hr by Z-LYTE assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 614.17, ALogP 5.07, HBA 10, HBD 3, PSA 128.79, QED 0.27
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]c(=O)[nH]c12
InChIKey: TYTGUNDPUMJHPW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse CLK1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.19, ALogP -0.53, HBA 6, HBD 5, PSA 162.41, QED 0.4
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XPMVBFIBOSIETN-XZOQPEGZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 549.67, ALogP 4.4, HBA 9, HBD 1, PSA 112.27, QED 0.44
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(CCC(F)(F)F)cn4CCN4CCCC4)CC3)c21
InChIKey: QRULDXBXPXGMQS-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87MG cells assessed as reduction in GSK3beta Ser9 phosphorylation incubated for 1 hr by alpha screen Surefire assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 505.59, ALogP 4.09, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-CVEARBPZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 0.1514 nM (pChEMBL 9.819999694824219)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): c1ccc2c(OCCCCCN3CCCCCC3)cccc2c1
InChIKey: CDPGITMKSDQGJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human 5-HT7 receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 2797 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.47, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LHKIAELCKQHVBI-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as reduction in Akt phosphorylation at Tyr308 residue after 2 hrs by fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.57, ALogP 2.74, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
InChIKey: LNSIZMKHCJCLED-VJGNERBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta-opioid receptor expressed in HEK293 cells co-expressing Rluc2-EPAC-GFP10 biosenser assessed as inhibition of forskolin-induced cAMP level after 10 mins by fluorescence based assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 650.81, ALogP 0.68, HBA 8, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: BYVNLFVVHPQJKJ-NSCUHMNNSA-N
Target: Cytochrome P450 7A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22680
Assay: Inhibition of CYP7A (unknown origin) assessed as reduction in bile acid secretion
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.73, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
InChIKey: KBQHEKQLAFATQQ-YWWLGCSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta-opioid receptor expressed in HEK293 cells co-expressing Rluc2-EPAC-GFP10 biosenser assessed as inhibition of forskolin-induced cAMP level after 10 mins by fluorescence based assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 565.7, ALogP 1.44, HBA 7, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1
InChIKey: RLKRLNQEXBPQGQ-OZOXKJRCSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 367.88, ALogP 3.68, HBA 4, HBD 1, PSA 62.28, QED 0.9
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c21
InChIKey: WABHLXQVOYVYTI-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87MG cells assessed as reduction in GSK3beta Ser9 phosphorylation incubated for 1 hr by alpha screen Surefire assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 477.54, ALogP 3.62, HBA 7, HBD 1, PSA 79.18, QED 0.71
Compound (SMILES): CC1(C)c2cccc(C(N)=O)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: WTZJBEDUYUCGGN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length recombinant human HDAC4 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.32, ALogP 2.85, HBA 4, HBD 1, PSA 72.11, QED 0.92
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1
InChIKey: RKUFTGVQCIAMMG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 4.91, HBA 4, HBD 1, PSA 64.94, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: CJQGLLUJIVNREL-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 deacetylation activity using H3K9Ac as substrate preincubated for 15 mins in presence of NAD+ followed by substrate addition by HPLC analysis
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 581.87, ALogP 8.71, HBA 4, HBD 3, PSA 79.46, QED 0.1
Compound (SMILES): Cc1c(S(=O)(=O)NC(C)(C)C)ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c1OC(F)F
InChIKey: NSAOHDFDPAPARQ-IYARVYRRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 613.75, ALogP 5.51, HBA 7, HBD 3, PSA 134.69, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: HLQOIFRHFGXHDY-AZOCGYLKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1025.22
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: BAMWYPCZJUTPAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human GST-tagged UCHL3 expressed in Escherichia coli assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 405.5, ALogP 2.63, HBA 5, HBD 1, PSA 75.43, QED 0.71
Compound (SMILES): CN(C)C(=O)c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: DQAHFXNORWIJPU-NKQBFHEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1147.48
Compound (SMILES): O=C1NC(SCc2ccc(F)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: KFYBSMYKWRRXHF-XKZIYDEJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 5.82, HBA 4, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)o1
InChIKey: QFZSABHMTRUESZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 250.3, ALogP 3.47, HBA 3, HBD 1, PSA 52.05, QED 0.77
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: LWZZWCZCKSLZBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 415.99, ALogP 4.04, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: IJGOZBLFBZMVDS-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Fluorescence Polarization Assay: The assay was performed in 96-well black, flat-bottom plates with a final volume of 100 μL. 25 μL of assay buffer (20 mM HEPES, pH 7.3, 50 mM KCl, 5 mM MgCl2, 20 mM Na2MoO4, 2 mM DTT, 0.1 mg/mL BGG, and 0.01% NP-40) were added, followed by 25 μL of assay buffer containing 6 nM FITC-GDA (fluorescent tracer, stock in DMSO, diluted in assay buffer) and 50 μL of assay buffer containing 10 nM of either Grp94 or Hsp90α were added to each well. For each plate, wells containing buffer only (background), tracer in buffer only (low polarization control) and protein, tracer, and 1% DMSO (final concentration, high polarization control) were included. Compounds were then added with a final concentration of DMSO=1%. Plates were incubated at 4° C. with rocking for 24 h. Polarization values (in mP units) were measured at 37° C. with an excitation filter at 485 nm and an emission filter at 528 nm. Polarization values were correlated to % tracer bound and compound concentrations. The concentration at which the tracer was 50% displaced by compound of interested were calculated and reported as apparent Kd's.
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.86, ALogP 5.05, HBA 4, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccco3)c2)c2ccccc21
InChIKey: FAHTXQGZATYBQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged BRD9 (L14 to Q134 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.38, ALogP 4.51, HBA 5, HBD 2, PSA 101.54, QED 0.54
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: SUDPJHWRLKPICV-WPQVOQTLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7 expressed in HEK293 cells after 10 mins by patchxpress-based electrophysiology
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 3686.19
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3CCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: NYQYIJOHBOZXCO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin-induced IP1 accumulation preincubated for 30 mins followed by vasopressin addition measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CCc2ccccc2)cc1
InChIKey: QDKOBTHTLKEGDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 340.31
Compound (SMILES): Nc1nc(NCc2ccsc2)nc2sc(-c3ccco3)nc12
InChIKey: PQWDMDZIOAGQDU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 329.41, ALogP 3.6, HBA 8, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: LCJJDFOHUJHXSV-RCUHSBBRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from GluN2B (unknown origin) expressed in in mouse L(tk-) cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 454.66, ALogP 4.67, HBA 5, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: VKCAUAQYJOYAOZ-PLXFJCCSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 582.7, ALogP 4.12, HBA 7, HBD 4, PSA 137.32, QED 0.22
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: DEUWCHLOHKQMJS-CLCOLTQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.05, ALogP 6.42, HBA 5, HBD 0, PSA 51.13, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S1
InChIKey: LTJRZRNWJPPHRZ-DHDCSXOGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.81, ALogP 4.24, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)c(C(=O)NC3CCCCCC3)c2-c2ccccc2)cc1
InChIKey: UUAHJUJREZDEMZ-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.64, ALogP 6.83, HBA 4, HBD 1, PSA 60.33, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: VRIACVNCRMFMHQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 623.78, ALogP 4.44, HBA 9, HBD 5, PSA 165.65, QED 0.09
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)NC3CCCC3)cc2)c(N)cc1O
InChIKey: IRKMSULWLDLTIK-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.47, ALogP 3.92, HBA 6, HBD 3, PSA 117.14, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CSCC(O)CO)c1
InChIKey: ZCHMHZZYJDWHDR-KVSWJAHQSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Displacement of (C[3H]3) from NaPi2a (unknown origin) expressed in HEK293 cell membranes coexpressing tetracyclin after 1 hr by scintillation counting method
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.99, ALogP 4.08, HBA 6, HBD 4, PSA 111.02, QED 0.24
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c1.[Na+]
InChIKey: MKKPXKSTHSLXDI-WYQQXALMSA-M
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus infected Sf9 insect cell membrane vesicles assessed as reduction in ATP-dependent [3H]-taurocholic acid uptake
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): Cc1cccnc1NC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NOGZIKCVDIRZRX-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) expressed in human HeLa cells using [3H]AEA as substrate after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.39, ALogP 4.94, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@@H]2C
InChIKey: ZZJIAOWVSKZQGQ-LBPRGKRZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 324.82, ALogP 4.62, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NC(=O)NC)cc5)cc4c32)ccc1C
InChIKey: ISQNGOQQSMUJCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 503.56, ALogP 5.39, HBA 5, HBD 3, PSA 105.12, QED 0.22
Compound (SMILES): COc1ccc2c(ccn2CCOc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c1
InChIKey: YBBZZJRLVFMWIZ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of full length recombinant human HDAC5 preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.51, HBA 6, HBD 3, PSA 101.82, QED 0.2
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CC1)C(=O)O
InChIKey: RVJYCFNGLZRMAA-WDSKDSINSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 203.19, ALogP -0.72, HBA 4, HBD 3, PSA 109.85, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F
InChIKey: JIZGLOVJKCSHTH-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 2.45, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): CCCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: SKEGMIPRMMELBX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 ADR expressed in HEK293T cell membrane after 90 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.55, ALogP 1.05, HBA 6, HBD 4, PSA 130.75, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccoc5)cc4c32)ccc1C
InChIKey: KOIOINMFIPQGKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK 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 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 421.46, ALogP 5.23, HBA 5, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: LSLNGFZUTDYCNC-DHDCSXOGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.82, ALogP 3.26, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: YXDUCEZSXPKKPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA-I assessed as inhibition constant preincubated for 15 mins by bromothymol blue staining based assay
Measurement: Ki = 6352 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.15
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: GXGDUSSGELSHSV-AREMUKBSSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]ATRA from 6H-AVI-GST-TEV-human RORbeta (T221 to K470 residues) pre-incubated for 30 mins before [3H]ATRA addition and measurted ater 18 to 23 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.67, ALogP 5.9, HBA 8, HBD 2, PSA 123.69, QED 0.21
Compound (SMILES): O=C(O)C1CC1c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: FSTPDNMLAIYLTA-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by epsilonNAD+ addition measured at 30 mins in presence of 14.3.3beta and epsilonNAD+ by real-time fluorescent assay
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 276.32, ALogP 1.66, HBA 4, HBD 2, PSA 83.05, QED 0.87
Compound (SMILES): N#C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: NIPVOZTXTNRTJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 261.16
Compound (SMILES): COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: DERVNKULTWJINM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 449.92, ALogP 2.77, HBA 7, HBD 2, PSA 115.21, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCN(C)CC1
InChIKey: LFOZAGZOWUEXKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant expressed in Baculovirus expression system using Tyr 4 peptide as substrate after 1 hr in presence of ATP by Z-LYTE assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 614.17, ALogP 5.07, HBA 10, HBD 3, PSA 128.79, QED 0.27
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]c(=O)[nH]c12
InChIKey: TYTGUNDPUMJHPW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat Dyrk1a using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.19, ALogP -0.53, HBA 6, HBD 5, PSA 162.41, QED 0.4
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LHKIAELCKQHVBI-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MDA-MB-468 cells assessed as reduction in Akt phosphorylation at Tyr308 residue after 2 hrs
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.57, ALogP 2.74, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: KZWIZGYIFVZQCH-AZOCGYLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in HEK cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1091.37
Compound (SMILES): CC1(C)c2cccc(C(N)=O)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: WTZJBEDUYUCGGN-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of full length recombinant human HDAC5 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.32, ALogP 2.85, HBA 4, HBD 1, PSA 72.11, QED 0.92
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1
InChIKey: RKUFTGVQCIAMMG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 4.91, HBA 4, HBD 1, PSA 64.94, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: CJQGLLUJIVNREL-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 deacetylation activity using H3K9Ac as substrate preincubated for 15 mins in presence of NAD+ by HPLC analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 581.87, ALogP 8.71, HBA 4, HBD 3, PSA 79.46, QED 0.1
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: HLQOIFRHFGXHDY-AZOCGYLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in HEK cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1025.22
Compound (SMILES): CN(C)C(=O)c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at Thr308 residue measured after 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: DQAHFXNORWIJPU-NKQBFHEZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in HEK cells
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1147.48
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)o1
InChIKey: QFZSABHMTRUESZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 250.3, ALogP 3.47, HBA 3, HBD 1, PSA 52.05, QED 0.77
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: LWZZWCZCKSLZBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 415.99, ALogP 4.04, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: IJGOZBLFBZMVDS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: The assay was performed in 96-well black, flat-bottom plates with a final volume of 100 μL. 25 μL of assay buffer (20 mM HEPES, pH 7.3, 50 mM KCl, 5 mM MgCl2, 20 mM Na2MoO4, 2 mM DTT, 0.1 mg/mL BGG, and 0.01% NP-40) were added, followed by 25 μL of assay buffer containing 6 nM FITC-GDA (fluorescent tracer, stock in DMSO, diluted in assay buffer) and 50 μL of assay buffer containing 10 nM of either Grp94 or Hsp90α were added to each well. For each plate, wells containing buffer only (background), tracer in buffer only (low polarization control) and protein, tracer, and 1% DMSO (final concentration, high polarization control) were included. Compounds were then added with a final concentration of DMSO=1%. Plates were incubated at 4° C. with rocking for 24 h. Polarization values (in mP units) were measured at 37° C. with an excitation filter at 485 nm and an emission filter at 528 nm. Polarization values were correlated to % tracer bound and compound concentrations. The concentration at which the tracer was 50% displaced by compound of interested were calculated and reported as apparent Kd's.
Measurement: Kd = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 414.86, ALogP 5.05, HBA 4, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccco3)c2)c2ccccc21
InChIKey: FAHTXQGZATYBQZ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged TIF-1 (G896 to E1014 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 388.38, ALogP 4.51, HBA 5, HBD 2, PSA 101.54, QED 0.54
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: SUDPJHWRLKPICV-WPQVOQTLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of Nav1.7 in C57/BL6 mouse DRG neurons assessed as reduction in TTX sensitive sodium channel-mediated currents by whole cell manual patch clamp assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 3686.19
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: LCJJDFOHUJHXSV-RCUHSBBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as reduction in forskolin-induced intracellular cAMP increase after 45 mins by HTRF analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.66, ALogP 4.67, HBA 5, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: VRIACVNCRMFMHQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of human recombinant HDAC3/GST-tagged NCOR1 (397 to 503 residues) co-expressed in insect cells using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 623.78, ALogP 4.44, HBA 9, HBD 5, PSA 165.65, QED 0.09
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)NC3CCCC3)cc2)c(N)cc1O
InChIKey: IRKMSULWLDLTIK-QZQOTICOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 374.47, ALogP 3.92, HBA 6, HBD 3, PSA 117.14, QED 0.54
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c1.[Na+]
InChIKey: MKKPXKSTHSLXDI-WYQQXALMSA-M
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42