lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QRHGYABXBVODEX-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 372.4, ALogP 2.18, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1
InChIKey: LZLNIHXKWZZQLE-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Biochemical assay (BCAT2)
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 412.37, ALogP 4.8, HBA 4, HBD 1, PSA 64.09, QED 0.53
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@H]3CC4CCN3CC4)[nH]c(=O)c2s1
InChIKey: XGVXKJKTISMIOW-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.84, HBA 5, HBD 2, PSA 77.67, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: ATCYWTVPBMJFBN-LBWJJRGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin-2 from DOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 880.06, ALogP 4.83, HBA 9, HBD 7, PSA 213.75, QED 0.03
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIKey: SMLGPJJVMONVQI-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 519.67, ALogP 4.75, HBA 7, HBD 0, PSA 53.96, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OC4CC4)ccc3c1)nn2CC1CCOCC1
InChIKey: YHPDTRLYBOEIDJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.5, ALogP 4.2, HBA 7, HBD 1, PSA 88.08, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: LNXPXCVWRDGGAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.85, ALogP 2.8, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O.Cl
InChIKey: NXUHFNUAQPTZHP-QZNKMIFOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 396.62, ALogP 5.33, HBA 3, HBD 3, PSA 92.42, QED 0.19
Compound (SMILES): CN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: DLMFTGKXTGDZCJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.48, ALogP 2.14, HBA 4, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): O=C1NCCc2cc(-c3cccc(F)c3)ccc21
InChIKey: DXOKCWHJLBVPQY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 241.26, ALogP 2.78, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): C[S+]([O-])c1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)cn1
InChIKey: VAXDIUSMHANIGV-FMQZQXMHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 504.39, ALogP 3.99, HBA 8, HBD 1, PSA 108.26, QED 0.32
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCCCCC1)[C@H](C)C(=O)N2C
InChIKey: XYWMSJMLQUWWJF-LJQANCHMSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 521.66, ALogP 4.32, HBA 7, HBD 2, PSA 98.24, QED 0.57
Compound (SMILES): COc1cccc2c1CCC2=O
InChIKey: BTYSYELHQDGJAB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.19, ALogP 1.82, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: XFXAMCQJMNCCHZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 419.39, ALogP 4.56, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): Cc1c(C(=O)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XUVADMAJXMHMOO-SFHVURJKSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 453.55, ALogP 4.16, HBA 5, HBD 1, PSA 83.88, QED 0.48
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)n1
InChIKey: WPKWOMAWWYKMIO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2
InChIKey: NLKWJHNECYKRTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.87, ALogP 4.29, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: REIUSODTVBSVPQ-IOSSYPJHSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.43, ALogP 2.76, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): COc1cccc2c1C/C(=C\c1cccc(O)c1)C2=O
InChIKey: RXTAGEQSUXHDTJ-XYOKQWHBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membranes by radioligand competition assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCC2c2ccc(F)cn2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IPAMYVZINLUDPT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.38, ALogP 1.64, HBA 7, HBD 1, PSA 101.18, QED 0.57
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2Cc1ccccc1
InChIKey: MYKDYJAROLUGSM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 617.8, ALogP 5.56, HBA 7, HBD 2, PSA 99.15, QED 0.21
Compound (SMILES): COc1ccc(C(/C=C\CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
InChIKey: KVDSFFBOMXAIBM-XRVIQIRUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 515.61, ALogP 5.12, HBA 6, HBD 1, PSA 77.46, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QCHKYAFGYQJJQV-IMPZIEOJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y4R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by (sCy5)-[Lys2 Arg4]-BVD15 addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 2182.56
Compound (SMILES): O=C(N1CCCC[C@@H]1Cc1ccccc1)n1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIKey: KFEJEEXFFSNLHM-AREMUKBSSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes assessed as inhibition constant pre-incubated for 20 mins before PNP-butyrate substrate addition and measured after 30 mins by surrogate substrate assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 487.55, ALogP 5.51, HBA 4, HBD 1, PSA 58.36, QED 0.4
Compound (SMILES): N#CC1=C(NCCC(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: NJPMNDWUBVDRQS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 805.71, ALogP 5.57, HBA 10, HBD 4, PSA 177.57, QED 0.1
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1ccc(Cl)cc1
InChIKey: OOYBCPPBTLJUSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: TWEQUQLAIKTEEB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 494.58, ALogP 2, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3cnn(CCO)c3)ncn2)c1
InChIKey: AHPIVFOBWWDFQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 379.42, ALogP 2.15, HBA 8, HBD 4, PSA 116.99, QED 0.42
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@H](c2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: CSETXDZLMRQNSX-NKXOHJQVSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta2 in human Raji cells incubated for 1 hr by BODIPY(FL)-LU-112 probe based competitive activity based protein profiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 678.83, ALogP 5.35, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1O
InChIKey: CZBCTVRFGLSTDF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)o3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UDYCPRDAOLRKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.44, ALogP 1.52, HBA 6, HBD 2, PSA 122.29, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCc1ccccc1
InChIKey: RGYZMHKJTLMCDY-UNVCSADESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 610.8, ALogP 4.07, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(-c3cn[nH]c3)cc2n1
InChIKey: MTOXIGVDKCMGPO-NSHDSACASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.38, ALogP 1.83, HBA 6, HBD 3, PSA 91.41, QED 0.68
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCC(F)(F)CC1
InChIKey: BBYFCKZHLMMOBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.37, ALogP 4.03, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2O)o1
InChIKey: AIZDMNXVBHPQFL-OAHLLOKOSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.46, ALogP 2.5, HBA 6, HBD 4, PSA 132.11, QED 0.14
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(N3CCc4ccccc43)CC2)CC1
InChIKey: FALYKCYWERAVPH-PUZFROQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 326.53, ALogP 4.73, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1SCCN(C)C
InChIKey: VYNJKVHOQOWERV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502.64, ALogP 5.17, HBA 8, HBD 2, PSA 84.31, QED 0.23
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)C2=C(CCCC2=O)N1
InChIKey: RQUYKRCFUOCIOT-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Positive allosteric modulation at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr in presence of 1 uM propionate by fluorescence plate reader assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.5, ALogP 4.66, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: GGFOCYQTASWLPV-HIUFNZKISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.07, ALogP -0.25, HBA 6, HBD 5, PSA 193.79, QED 0.22
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4c(F)ccc(F)c4F)C3=O)ccc2N1
InChIKey: UOFJQQCRNHPHCG-NRFANRHFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.39, ALogP 1.77, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cn(CCCCCO)c2ncccc12)C(N)=O
InChIKey: LSFHLXPUMQHQQS-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.46, ALogP 1.83, HBA 5, HBD 3, PSA 110.24, QED 0.62
Compound (SMILES): Brc1cc(NCc2cccc3nonc23)c2cn[nH]c2c1
InChIKey: PEQNQOXHKPQOQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli using L-tryptophan as substrate after 1 hr by UV absorption analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 344.17, ALogP 3.47, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): Cc1cccnc1C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N1CCOCC1
InChIKey: UTLXVKQTSHUNFK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.58, ALogP 5.11, HBA 4, HBD 1, PSA 45.59, QED 0.78
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC)O[C@@H]2S1
InChIKey: AVBFRSQZSIUFPO-JGKVKWKGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.33, ALogP -0.84, HBA 7, HBD 3, PSA 83.31, QED 0.62
Compound (SMILES): CN(C)c1ccc(C2CCN(C(=O)Oc3cccc(N4CCOCC4)c3)CC2)cc1
InChIKey: VEPUDOPMGRPOKO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 3.97, HBA 5, HBD 0, PSA 45.25, QED 0.76
Compound (SMILES): CCN(c1cncnc1)[C@@H]1Cc2ccc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)cc2C1
InChIKey: AIWDHNDUIDAYMO-XMMPIXPASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human TrkA expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 = 398.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.53, ALogP 5.24, HBA 6, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): COc1ccccc1OCCNC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: OWCHNBFFLPYCAL-QHTHEMFPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.52, ALogP 4.24, HBA 5, HBD 1, PSA 48.95, QED 0.5
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccccn2)CC1
InChIKey: KBSCSQTYTJMMEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.44, ALogP 3.18, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(Cl)cc34)CC2)c2ccccc2o1
InChIKey: PGWZPIYYJOOWGV-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.95, ALogP 4.62, HBA 6, HBD 1, PSA 61.61, QED 0.34
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: UCQKSXCNYMPTRH-PHFRMGDHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): Nc1ccc2c(c1)CCC(NCc1ccccc1)CC2
InChIKey: GFXBTMVAARGHHB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membranes measured after 120 mins by scintillation counting analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 266.39, ALogP 3.31, HBA 2, HBD 2, PSA 38.05, QED 0.66
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(Cl)cc3Cl)nc2[nH]1
InChIKey: MEDLCHICDORWIG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET expressed in baculovirus expression system reduction in phosphorylation using tyrosine 6 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.22, ALogP 3.33, HBA 5, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1
InChIKey: SPZCEBVFFZTCCU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-induced mitogenesis
Measurement: EC50 > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): CCNC(=O)c1cc(OCCO)c(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1F
InChIKey: VINNOSMQDSWDTC-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 46.93 nM (pChEMBL 7.329999923706055)
Descriptors: MW 500.58, ALogP 2.98, HBA 8, HBD 3, PSA 119.92, QED 0.48
Compound (SMILES): Cc1cc(-c2nc(-c3cccnc3)cc(N3CCC(N4CCOCC4)CC3)n2)cc(C)n1
InChIKey: OROGDQDTZRXQRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 3-Cyano-7-Ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.56, ALogP 3.52, HBA 7, HBD 0, PSA 67.27, QED 0.63
Compound (SMILES): Cc1ccccc1OCc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: WBEGSSSQQIUZRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.39, ALogP 1.09, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(Sc5ccnc(N)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: CWJRWHRWYQHVLY-IINYFYTJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.99, ALogP 1.77, HBA 10, HBD 3, PSA 140.97, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)cn1
InChIKey: NJBJRWXJKAMYFV-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 365.44, ALogP 1.55, HBA 8, HBD 2, PSA 88.09, QED 0.7
Compound (SMILES): CCc1nc(Nc2ccc(CCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: WKMVCRJLJVVRHA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 354.84, ALogP 4.03, HBA 5, HBD 2, PSA 70.93, QED 0.7
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)O[C@H]2n1cnc2c(N)ncnc21
InChIKey: QGLFCVYOHXUGTQ-SCFUHWHPSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 543.45, ALogP 0.78, HBA 13, HBD 4, PSA 235.51, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WENUJZLSFZIUEI-PBNYIDSXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 3821.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: UCYKRSRNMCBBBN-DEUZVQJMSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 2017.35
Compound (SMILES): CC(C)(C)c1ccccc1OCc1ccc(C(=O)O)cc1
InChIKey: KNILKKHFMQNGFH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.36, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccco2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LZCHVMYGVHFFSN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.4, ALogP 3.24, HBA 5, HBD 2, PSA 94.22, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc3ncncc3c(NC[C@H]3CCCNC3)n2)cc1
InChIKey: CCYQRHUBQPXAQK-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.44, ALogP 3.41, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): Nc1ncnc2c1cnn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GDGSWPNRFYCUDB-DAGMQNCNSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 346.33, ALogP -2.75, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NCC6CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IIAZRIURVNMAHF-DPODCYPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 526.72, ALogP 5.91, HBA 5, HBD 1, PSA 42.96, QED 0.46
Compound (SMILES): CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: FHKPLLOSJHHKNU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.52, ALogP 1.96, HBA 9, HBD 0, PSA 100.19, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIKey: TZXXKRWABBNPAO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.36, ALogP 2.16, HBA 5, HBD 2, PSA 99.67, QED 0.7
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: BFJZHHBRISILQO-ZJSXRUAMSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.61, ALogP 3.47, HBA 7, HBD 4, PSA 158.16, QED 0.08
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: OMXYWICFKFDXST-VVPQYXBXSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 811.95, ALogP -3.04, HBA 11, HBD 12, PSA 331.74, QED 0.03
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: PSQBMBOKYBJOLZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.39, ALogP 3.55, HBA 4, HBD 1, PSA 68.17, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YTUNHSLBFBOKKJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.53, ALogP 1.99, HBA 8, HBD 1, PSA 117.83, QED 0.62
Compound (SMILES): Cc1nnc2c3ccccc3c(N[C@@H](C)[C@H](c3ccccc3)N(C)C)nn12
InChIKey: MSFPLTWUFWOKBX-IFXJQAMLSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Affinity On-target Cellular interaction (Competing pull-down assay (full-length PCAF from cell lysates using immobilized L-Moses)) EUB0000218c KAT2B
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 360.47, ALogP 3.69, HBA 6, HBD 1, PSA 58.35, QED 0.59
Compound (SMILES): COc1ccc(Cl)c(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1F
InChIKey: SUHGLLSPECQCGH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.83, ALogP 1.65, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIKey: IUDBVIYRVHSGCE-TZYSRNFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.6, ALogP 2.93, HBA 8, HBD 3, PSA 119.96, QED 0.53
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: LJUSMSPTDKGAFT-LMNHVJTASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 445.65, ALogP 5.73, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)C
InChIKey: OQKYXCHAWIMGIG-YFNKSVMNSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 761.78, ALogP 2.74, HBA 11, HBD 7, PSA 280.21, QED 0.04
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCn5ccnc5C4)cc3)sc2n1
InChIKey: NQVBDYGRJBRCDY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.55, ALogP 3.38, HBA 7, HBD 2, PSA 89.07, QED 0.5
Compound (SMILES): Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1
InChIKey: WZYSLGBCMSEWCH-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 451.89, ALogP 4.13, HBA 7, HBD 2, PSA 92.93, QED 0.46
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2Cl)O1
InChIKey: IAYVUQJOKDFLAL-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5A transfected in HEK293 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 374.83, ALogP 4.66, HBA 3, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: WRXRCDCZKADEPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromotography. 15 ug/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat# G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 484.43, ALogP 6.04, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: ZZKFQWISNWOXAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 450.61, ALogP 4.13, HBA 5, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1N
InChIKey: VDWMOYTZOGDQNL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 410.55, ALogP 2.15, HBA 7, HBD 4, PSA 109.3, QED 0.51