lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: CFLOHSRSKUHJDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.54, ALogP 4.67, HBA 5, HBD 3, PSA 96.35, QED 0.39
Compound (SMILES): CCC(CC)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: HMFKVZFDBCKKGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.38, ALogP 4.75, HBA 5, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: JEESDCKVMQTTMP-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.49, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3cccc(OC)c3)CC2)cc1
InChIKey: BOZKQWIJJRYLLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4C)c3)ccc2[nH]1
InChIKey: QGNDVASWIHEXCL-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human MLLT1 by alphascreen assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CN(CCCN1CCN(c2cccc3c2ccn3Cc2ccccc2)CC1)Cc1ccccc1
InChIKey: MJYYXZHRGNMTLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cells measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.65, ALogP 5.33, HBA 4, HBD 0, PSA 14.65, QED 0.34
Compound (SMILES): Cc1nccc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]nnc5c4)[C@@H]3C2)n1
InChIKey: ZDITZGRCUFFQRS-PHZGNYQRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Affinity Biochemical interaction: (Biochemical assay (LPA measurement)) EUB0001066a ENPP2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.43, ALogP 1.3, HBA 7, HBD 2, PSA 125.99, QED 0.65
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: UPGOGTJQXALLBY-WGYREDDHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1652.9
Compound (SMILES): CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1
InChIKey: QZUWXMXRQHXTOB-QZTJIDSGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.51, ALogP 2.7, HBA 6, HBD 2, PSA 90.46, QED 0.72
Compound (SMILES): CCC(C#N)C1=CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: DRIVESFKDNXGQF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 2.07, HBA 6, HBD 1, PSA 107.67, QED 0.8
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: KJPKAHDURUIOTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.52, ALogP 2.55, HBA 4, HBD 0, PSA 30.03, QED 0.8
Compound (SMILES): Br.COc1ccc(C2=NCCN2)cc1Cn1ccnc1C
InChIKey: RTGBUNNSGXWOOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.34, ALogP 1.6, HBA 5, HBD 1, PSA 51.44, QED 0.92
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(-c3nnn[nH]3)cc2)cc(O)c1=O
InChIKey: FLKLGBURPRYAPQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.33, ALogP 1.21, HBA 8, HBD 2, PSA 122.99, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)NC(Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21
InChIKey: PUZNQYGJYZGRFA-BYAIKGAQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human cIAP2-BIR3 (244 to 349 residues) expressed in Escherichia coli incubated for 2 hrs without 6 hrs pre-incubation with enzyme by biotinylated AVPI peptide based DELFIA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 660.66, ALogP 3.18, HBA 7, HBD 3, PSA 133.91, QED 0.26
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3cc(Cl)c(N(C)CCO)cc23)CC1
InChIKey: FXTDWARLSLFEKN-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 467.01, ALogP 4.98, HBA 6, HBD 1, PSA 61.72, QED 0.53
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: UTPGMPYBGVLNFC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 837.86, ALogP 8.44, HBA 13, HBD 0, PSA 154.35, QED 0.06
Compound (SMILES): CCCc1cc(=O)n2ncc(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: ZFIAWOSBJOFQQD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.75, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): CCc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: DMAHZJXXIJIIBB-KRCFFJRGSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 771.92, ALogP 2.14, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(C)c2)C1C1CCCCC1
InChIKey: MEKUTHVEROQRGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 313.4, ALogP 3.69, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCC2CCCCC2)cc1
InChIKey: YQQCLJWZNMNSBU-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 15740 nM (pChEMBL 4.800000190734863)
Descriptors: MW 554.09, ALogP 6.09, HBA 4, HBD 3, PSA 111.73, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
InChIKey: BZLBNHTYZIBTNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 571.75, ALogP 5.3, HBA 9, HBD 2, PSA 87.55, QED 0.25
Compound (SMILES): Cc1cc(Cl)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: UZUKCLSKNGVHBH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.98, ALogP 3.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QFAMIFGKRGUSHP-IFUPQEAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.05, ALogP 5.13, HBA 4, HBD 4, PSA 95.83, QED 0.25
Compound (SMILES): CC(C)c1cnn2c(NCc3cccc4[nH]ncc34)nc(OC3CCCNC3)nc12
InChIKey: YUPKNRGPZOEEQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 406.49, ALogP 2.87, HBA 8, HBD 3, PSA 105.05, QED 0.45
Compound (SMILES): Brc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: RWNLBXWGFUKDJB-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.24, ALogP 6.01, HBA 3, HBD 0, PSA 38.39, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)s1
InChIKey: XEGCTMBFPUZGGV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.48, ALogP 2.63, HBA 7, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC4CC4)nc13)C(=O)N2C
InChIKey: BXLYCOAELGHYBW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 660.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 424.48, ALogP 3.21, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): Clc1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)cc1
InChIKey: NPQUNOKMEXBAMH-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomes using NADPH as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by GC analysis
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 341.84, ALogP 3.57, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc([C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: WTGSPWFNBNZLCR-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 412.5, ALogP 4.99, HBA 4, HBD 3, PSA 85.94, QED 0.44
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3N)CC2)CC1
InChIKey: GDFOAQPKYDGSPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 13904 nM (pChEMBL 4.860000133514404)
Descriptors: MW 492.69, ALogP 4.53, HBA 8, HBD 1, PSA 72.44, QED 0.28
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: RSTIJUIBDSTMMW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated histone H4 peptide binding to BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) after 60 mins by Alphascreen method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.47, ALogP 3.98, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc12
InChIKey: ZDKIHRAYXMRWNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr FRET-based Z'-Lyte assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 321.17, ALogP 3.7, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: JQSNCBSBHBARKY-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human N-terminal His6-tagged/SUMO-fused SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 6 mins by UV-HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.72, ALogP 5.52, HBA 4, HBD 4, PSA 91.49, QED 0.17
Compound (SMILES): Nc1ncc(N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c(N)n1
InChIKey: ZATFHERBDAPYGH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 346.44, ALogP 2.63, HBA 6, HBD 2, PSA 84.3, QED 0.76
Compound (SMILES): c1ccc(CN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2nc3ccccc3o2)cc1
InChIKey: ZWJASUOCICKQSR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 458.53, ALogP 5.88, HBA 6, HBD 1, PSA 83.73, QED 0.32
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccccc2)n1
InChIKey: WVUNXAMHZFCUJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.48, ALogP 1.97, HBA 8, HBD 4, PSA 155.23, QED 0.46
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccs3)NC2=O)cc1
InChIKey: WHMLPNFMBZYKCE-VFQJFNODSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 956.21, ALogP -0.94, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): Cn1cc(O)c(=O)cc1CO
InChIKey: XATJWQRIODISIG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 155.15, ALogP -0.42, HBA 4, HBD 2, PSA 62.46, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(N)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: MOOTZKDQBFJRFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.43, ALogP 1.45, HBA 7, HBD 4, PSA 158.02, QED 0.53
Compound (SMILES): CC(C)(C)c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: JIHQMQMGCUONBM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 254.33, ALogP 4.35, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Fc1ccc(CO[C@@H](CCc2ccc(Cl)cc2)Cn2ccnc2)cc1
InChIKey: NHQIJMCHPLEILJ-FQEVSTJZSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.84, ALogP 4.89, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: KFBDQIOTPLUBLR-DCEDVJGZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 643.69, ALogP 2.43, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: FFQHMZDWSCNBIH-RQPJWTHUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex H3 receptor measured after 30 mins by scintillation counter method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.64, ALogP 4.48, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2
InChIKey: MGSFSBWPBXVAEQ-NRFANRHFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.54, ALogP 3.89, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): COc1cccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)c1
InChIKey: ALKXNIXXISSQFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)[C@H](O)C3=CCN(C2)[C@H]31
InChIKey: OHZXJDOKMFHAFO-PNKHAZJDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.38, ALogP 0.66, HBA 6, HBD 2, PSA 71.39, QED 0.79
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC(COc2ccc(Br)cc2)(C(=O)O)C1
InChIKey: KBYIQQODUSXDFL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000342a DRD1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.22, ALogP 3.19, HBA 3, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NCC(O)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: PEZNRHPWKBCSLM-JUERFOTFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 693.53, ALogP 7.28, HBA 5, HBD 3, PSA 70.95, QED 0.16
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccccc2Br)s1
InChIKey: WKWHYWXFLOIUNL-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 332.24, ALogP 2.8, HBA 4, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1C(=O)N[C@H](CO)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: DAVTXUXSQLVENA-GOSISDBHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.47, ALogP 1.55, HBA 7, HBD 3, PSA 138.59, QED 0.46
Compound (SMILES): CC1=CC[C@@]2([C@H](O)C1)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: FXYBBASEDHOEBZ-JLNYLFASSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: Ki = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 252.35, ALogP 2.84, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O
InChIKey: FCJFVGVCANSCFJ-KETCVZDTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of 5-FAM-labeled NBM131 from human PPARalpha ligand binding domain expressed in human HepG2 cells by fluorescence polarization assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 2150.47
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: UAFIADONBJJDTB-YMQHIKHWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.42, ALogP 0.39, HBA 8, HBD 5, PSA 136.68, QED 0.42
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
InChIKey: DCSFLKGBUGEIHI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 772.9, ALogP 9.12, HBA 10, HBD 0, PSA 112.83, QED 0.08
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1C#CCN1CCCC1=O
InChIKey: YTZXLVDHUCDBOG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 503.69, ALogP 4.94, HBA 6, HBD 1, PSA 70.59, QED 0.56
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccsc2c1
InChIKey: DZWYNQBCTMNHRG-HBJKKLOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Cc1ncccc1Oc1sc(C(N)=O)c2c1-c1c(cnn1C)CC2
InChIKey: IUIDISNVIBKQQL-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Displacement of Kinase tracer 236 from GST-fused CDK19/cyclin C (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 340.41, ALogP 2.84, HBA 6, HBD 1, PSA 83.03, QED 0.79
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP4
Assay: Inhibition of MARK4 in mouse cortical neurons assessed as inhibition of okadaic acid-induced tau phosphorylation at S262 residue preincubated for 15 mins followed okadaic acid challenge for 1.5 hrs by immunostaining method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
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)N1CCc2ccccc2C1
InChIKey: QAYHPWIHWJGUTA-WDJCGXDUSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 636.83, ALogP 4.34, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: MMECSDRIPCDVPA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 557.49, ALogP 6.59, HBA 5, HBD 2, PSA 83.47, QED 0.16
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCC4CC4)cc3[nH]c2=O)ncc1C#N
InChIKey: IIDYGTPVIWYOGU-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.88, ALogP 3.81, HBA 7, HBD 2, PSA 112.92, QED 0.59
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1cccc(Br)c1
InChIKey: ZSMFRVXLUQEKDR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escherichia coli assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.2, ALogP 2.55, HBA 8, HBD 4, PSA 133.9, QED 0.12
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OFYUIYIPXAHSMW-UHFFFAOYSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.44, ALogP 0.75, HBA 9, HBD 1, PSA 128.21, QED 0.51
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccccc4n3)s2)c1
InChIKey: ISCKCAPSTIOKTL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCN(CC(=O)Nc4ccc5ccccc5c4)C(=O)/C=C/c4ccc(O)c(OC)c4)c2c1)CCCC3
InChIKey: CIMNCRAYKQYYMB-HKOYGPOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE preincubated for 20 mins followed by substrate addition using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 714.91, ALogP 8.92, HBA 7, HBD 3, PSA 113.02, QED 0.07
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(C(F)(F)F)nc1)CO3
InChIKey: HCEPLKRFRYQEBZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 449.34, ALogP 1.92, HBA 7, HBD 3, PSA 130.75, QED 0.55
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc12
InChIKey: BSBXLVLZEWGUGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 3.88, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChIKey: ZHNUSIGDZXAERC-HODYMDDLSA-N
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to recombinant human Fc-fused siglec-7 expressed in CHO cells measured over 180 secs
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1049.98
Compound (SMILES): Cc1cc(OCCCC(=O)Nc2ncc(Cl)s2)ccc1Cl
InChIKey: PFQYNYXEUOGYNE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in J-Lat 10.6 cells harboring LTR driven GFP reporter co-expressing CMV driven RFP reporter assessed as LTR-driven gene expression incubated for 48 hr by FACSCalibur flow cytometry
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 345.25, ALogP 4.56, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(F)c(CN)s2)c1
InChIKey: RISGJWHZGCNANC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 425.53, ALogP 3.25, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): COC(=O)c1ccc(-n2cc(O)c(=O)cc2C)cc1
InChIKey: KXOAJSCIBMGLDG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 259.26, ALogP 1.64, HBA 5, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(SCc2cc(OC[C@@H]3CCCN3)no2)cc1
InChIKey: IIDTUERSDFSCCE-YDALLXLXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 290.39, ALogP 3.1, HBA 5, HBD 1, PSA 47.29, QED 0.83
Compound (SMILES): Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl
InChIKey: JZNLJFFNNQDKPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.82, ALogP 3.63, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): O=C1N[C@H](c2cccc(C#Cc3ccccc3)n2)[C@@H](c2ccccc2)O1
InChIKey: RMPCVUXFUQSOII-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 340.38, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC34CC5CC(CC(C5)C3)C4)n(-c3ccccc3)n2)cc1C
InChIKey: NJMLZLFEPYDIKZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.75, ALogP 6.22, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): Cc1ccc(C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: KOIBIRQLLMOENW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.86, ALogP 4.73, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: SAMDJXWUHVVBRP-GFMRDNFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.47, ALogP 2.7, HBA 5, HBD 2, PSA 104.86, QED 0.64
Compound (SMILES): Nc1nc(-n2ccnc2)c2c3c(sc2n1)CCCC3
InChIKey: YLIZAVXCXWGBNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells by radioligand competitive binding assay
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 271.35, ALogP 2.34, HBA 6, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)sc1C(N)=O
InChIKey: HPZXWEUZOCTISB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.53, ALogP 3.3, HBA 6, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CC[C@H](C(=O)O)C4)cc3)sc2c1
InChIKey: OUAZWUKQRHZQNC-CABCVRRESA-N
Target: TREK-2 two-pore-domain K+ channel (SINGLE PROTEIN), Mus musculus
UniProt: Q3LS20
Assay: Activation of recombinant mouse TREK2 expressed in HEK293T cells assessed as increase in K+ current amplitude by whole cell voltage clamp electrophysiological analysis
Measurement: EC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.47, ALogP 4.71, HBA 4, HBD 2, PSA 79.29, QED 0.69
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(C)C
InChIKey: ITUSFZMNBKWORA-SSUZURRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 649.24, ALogP 1.22, HBA 6, HBD 8, PSA 221.39, QED 0.07
Compound (SMILES): O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc([N+](=O)[O-])c6)c5c4)cc32)c1
InChIKey: OMJOZUNHBKJDCF-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.54, ALogP 6.97, HBA 5, HBD 1, PSA 90.3, QED 0.19
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Cc2cc3c(cc21)OCO3
InChIKey: XFLNZDWKDFCPNO-QDEBKDIKSA-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 296.28, ALogP 2.65, HBA 5, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): N[C@H]1CC[C@@H](C(=O)N2CCN(c3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)CC1
InChIKey: XVAUOTRTFUKQKG-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 3358 nM (pChEMBL 5.46999979019165)
Descriptors: MW 541.61, ALogP 2.15, HBA 10, HBD 1, PSA 118.53, QED 0.52
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2s1
InChIKey: CPBDGQAKAQLVTP-XQLHXREKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CNCCCc2nc3ccccc3[nH]2)n1
InChIKey: KDFQHNMWYFEACV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 424.51, ALogP 3.21, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): c1cc(-c2nnc(CN3CCOCC3)o2)c2cn[nH]c2c1
InChIKey: WKRQQEQJHXWOIA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.31, ALogP 1.45, HBA 6, HBD 1, PSA 80.07, QED 0.78