lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1
InChIKey: PMGOIDPKQRWFDV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 384.78, ALogP 3.07, HBA 6, HBD 2, PSA 109.73, QED 0.56
Compound (SMILES): Cc1nc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: MDZDVNVGBBGHLD-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CCO)cc1
InChIKey: UEDHBSMZUFBJAV-GOSISDBHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2298 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: JQBMPLUGJXSJPF-FQEVSTJZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 440.39, ALogP 2.51, HBA 8, HBD 2, PSA 134.87, QED 0.64
Compound (SMILES): Cc1nnc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)o1
InChIKey: JOZHKUFKFQTMSG-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: HTRF Assay: Each 15 μL HTRF reaction in a 384-well black Proxiplate (Perkin Elmer) contained either 1 nM (data in table 1b) or 10 nM (data in table 1a) Trx-6xHis-BCL6 (in house-produced, human BCL6 BTB domain covering amino-acid sequence 5-129), 300 nM BCOR-AF633 peptide (RSEIISTAPSSWWPGP-Cys-AlexaFluor 633-amide, Cambridge Research Biochemical) and 0.5 (data in table 1b) or 1 nM (data in table 1a) anti-6xHis-Terbium cryptate (CisBio Bioassays, France), in assay buffer (25 mM Hepes pH8, 100 mM NaCl, 0.05% Tween20, 0.5 mM TCEP, 0.05% bovine serum albumin). Test compounds in DMSO or DMSO alone were added to the wells using an ECHO550 acoustic dispenser (Labcyte Inc) to give the appropriate test concentration in 0.7% v/v DMSO final. After 2 hours incubation at room temperature the plate was read on an Envision plate reader (Perkin Elmer) with 337 nm laser excitation, a first emission filter APC 665 nm and a second emission filter Europium 615 nm. The % inhibition at each concentration was calculated by normalising FRET ratio to the appropriate high (DMSO with all reagents) and low (DMSO without BCL6) controls. The compound IC50S were determined using GraphPad Prism 6.0 or Dotmatics (Bishops Storford, UK) software by fitting the normalised data to a sigmoidal four-parameter logistic fit equation.
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.88, ALogP 4.07, HBA 9, HBD 2, PSA 121.66, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c2cc(O)ccc12
InChIKey: UYVFDEFXTXVVAF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 13 hrs by fluorescence based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 217.25, ALogP 2.45, HBA 3, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(Cl)c(Cl)c1
InChIKey: XIGNJJGSVYZRNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.38, ALogP 5, HBA 5, HBD 0, PSA 63.41, QED 0.49
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)n3)[nH]c12
InChIKey: RCLLYPKRFIZQIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced phosphorylation of EGFR T790M/L858R double mutant in human NCI-H1975 cells preincubated for 120 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.52, ALogP 3.01, HBA 6, HBD 3, PSA 112.24, QED 0.51
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccc(CN(C)C)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: OMXQWLDNOXGCSM-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 567.74, ALogP 4.69, HBA 7, HBD 2, PSA 111.71, QED 0.39
Compound (SMILES): CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QJZUXIPDHISQFZ-FKBYEOEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of hGH-8His-NEP expressed in CHO cells preincubated for 15 mins followed by MCA-RPPGFDAFK-(Dnp)-OH peptide substrate addition by fluorescence spectrophotometric analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 456.54, ALogP 2.74, HBA 5, HBD 5, PSA 135.96, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UCISEPWWFQDZAP-ZTYVOHGWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1074.31
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ncccn2)on1
InChIKey: SYEIZROKHMJCRL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.34, ALogP 4.67, HBA 7, HBD 1, PSA 98.73, QED 0.42
Compound (SMILES): Nc1nc(NCCc2ccc(/C=C/C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: TXCRAGVUXHGLPS-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.41, ALogP 1.53, HBA 10, HBD 4, PSA 156.49, QED 0.2
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)n[nH]c2cc1-c1ccnc(C)c1F
InChIKey: OLNAPNPRDCFCSN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins followed by stimulation and measured after 20 hrs by AlphaLISA method
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 383.43, ALogP 2.47, HBA 5, HBD 1, PSA 74.35, QED 0.75
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCCCC1)c1ccccc1
InChIKey: WFAJJUAIPMLRAE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.61, ALogP 4.95, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C#N)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QVTCWNJEQPGOOA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.44, ALogP 2.81, HBA 7, HBD 1, PSA 110.14, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1OC(F)(F)F)C(=O)O
InChIKey: RXCJBOZPDOSQHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 505.37, ALogP 4.24, HBA 7, HBD 1, PSA 95.58, QED 0.48
Compound (SMILES): CCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3[nH]nc(C)c23)CC1
InChIKey: AMBJZUWRYFAXPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 545.04, ALogP 4.78, HBA 7, HBD 2, PSA 113.1, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C)NC1=O
InChIKey: ZQAJCRKPCMIAGU-KNTRFNDTSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 629.74, ALogP -0.59, HBA 9, HBD 8, PSA 237.36, QED 0.08
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: AZUYLZMQTIKGSC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 to 30 mins in presence of NADPH by LC-MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 526.04, ALogP 5.6, HBA 6, HBD 1, PSA 84.63, QED 0.31
Compound (SMILES): Cc1nc(Nc2cccc(N3CCOCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ZGQXHYGEONUMTE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as inhibition of AKT phosphorylation at Ser473 residue incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 624.75, ALogP 3.05, HBA 10, HBD 2, PSA 143.06, QED 0.37
Compound (SMILES): NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: ZNVPUJRXUHDWHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by TR-FRET based Adapta assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.56, ALogP 1.34, HBA 13, HBD 2, PSA 143.93, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N1CCCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: UCDZZJRQPSSNHD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 9.98 nM (pChEMBL 8)
Descriptors: MW 571.69, ALogP 3.82, HBA 11, HBD 2, PSA 142.26, QED 0.35
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: OYKBZTYSLUEHAP-RQZVYQJZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: TR-FRET Assay: 40 nL of test compounds in DMSO were added to wells in a white, 384 well microtitre plate (Greiner 784075). 2 uL STING assay buffer (PBS and 0.01% BSA) containing fluorescein labeled ligand (c[G(2′,5′)p-2′-Fluo-AHC-A(3′,5′)p]Biolog C 195, 100 nM final) and Tb labeled Streptavidin (Streptavidin-Tb cryptateCisBio 610SATLB) were added. Then 2 uL STING assay buffer containing STING protein (100 nM final) was added and the mixture was incubated at rt for 60 minutes. The plates were then read on a BMG PheraStar Plus reader (LanthaScreen module).For the assay method described above, test compound percent inhibition, at various concentrations, was calculated relative to untreated and DMSO only treated samples. Compound concentration versus percent inhibition curves were fitted to generate IC50 values. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 649.54, ALogP 1.5, HBA 16, HBD 5, PSA 225.12, QED 0.2
Compound (SMILES): O=C(NCCc1ccc(F)cc1)Nc1ccc(Cl)cc1
InChIKey: ZMQUKDRKOGVTPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric antagonist activity against mouse CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.74, ALogP 3.84, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)F
InChIKey: JQVRJDHSZIESJC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 304.3, ALogP 2.23, HBA 6, HBD 2, PSA 95.64, QED 0.77
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JVWKAZWAKYPEFG-FUMMPRLDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha2beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1295.48
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)c2cc(S(=O)(=O)[O-])ccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IRPPJKCBOCDFCE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1050.43
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCN(C4COC4)CC3)[nH]c2n1
InChIKey: LJODJUIHONTDMR-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 (444 - 876 residues) expressed in baculovirus expression system by mobility shift assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 578.65, ALogP 4.51, HBA 8, HBD 3, PSA 122.29, QED 0.27
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N4CCC5(CCNC5=O)CC4)n3)cc2)CC1
InChIKey: NMOPMQJWNVHXAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 463.59, ALogP 2.3, HBA 7, HBD 2, PSA 93.7, QED 0.72
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccccn2)c2cccnc2n1
InChIKey: FRGQEMIIURMZPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabilization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.36, ALogP 4.72, HBA 5, HBD 1, PSA 63.59, QED 0.55
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: NENAMFOTVUMSDW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 472.48, ALogP 3.69, HBA 8, HBD 4, PSA 116.75, QED 0.41
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: CPBWZGQVJWDZGQ-GEYMQNLTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 740.71, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3c(n2)CCCC3)c1
InChIKey: RJYVZPCPFAVLTH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.52, ALogP 4.19, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1C2NC(=O)c1c(C)cc(C(F)(F)F)[nH]c1=O
InChIKey: NKCCMBQSCQYMDP-UHFFFAOYSA-N
Target: Peroxisomal multifunctional enzyme type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51659
Assay: Inhibition of HSD17B4 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ACFLUKTZBKNITE-WAZFKGIDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING QA mutant expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 678.47, ALogP 1.26, HBA 18, HBD 4, PSA 248.99, QED 0.17
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(CNC(=O)Nc4cccc(S(N)(=O)=O)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JDLXXAQKDPZINZ-BRWVUGGUSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 3243 nM (pChEMBL 5.489999771118164)
Descriptors: MW 520.53, ALogP -1.07, HBA 11, HBD 5, PSA 216.32, QED 0.26
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N\c3ccccc3)cc2C(F)(F)F)cc1)C(=O)O
InChIKey: HGIYWDYQSKIFAW-FLWNBWAVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 472.46, ALogP 6.98, HBA 5, HBD 1, PSA 80.48, QED 0.34
Compound (SMILES): COC(=O)C(CCSC)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: JBUYQOTYBFHPIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 361.45, ALogP 0.75, HBA 6, HBD 3, PSA 127.59, QED 0.61
Compound (SMILES): O=C(O)c1cccc2cc(Cn3ccc4ccncc4c3=O)oc12
InChIKey: KMVIDVBQYZOOIP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 320.3, ALogP 2.89, HBA 5, HBD 1, PSA 85.33, QED 0.63
Compound (SMILES): O=c1[nH]c2sccc2c2cc(OCc3cccc(Br)c3)ccc12
InChIKey: YIOCXMXACLICDU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 13 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.27, ALogP 5.08, HBA 3, HBD 1, PSA 42.09, QED 0.53
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC[C@H](C)O)c2nc(N)ncc2c1
InChIKey: FOQLMZZERLCNFU-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2cncn2C/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WSFBHPJSVNBGJL-ALENORRLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1527.8
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: LRTINOCIDJSJPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant BRAF V600E mutant measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 512.49, ALogP 4.99, HBA 6, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ncc4F)cc3n2)CC1
InChIKey: KFRGPUFONMCXQI-RUZDIDTESA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.56, ALogP 3.29, HBA 8, HBD 2, PSA 86.64, QED 0.59
Compound (SMILES): COc1cc(C#Cc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: AMOYYRHLJSUOQD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.56, ALogP 4.48, HBA 7, HBD 1, PSA 102.88, QED 0.39
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JMFCZAMEBGGRSY-JWZFBPJHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 928.99
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: WCHGZXSHHGBVRF-ZCIWVVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.59, ALogP 3.51, HBA 9, HBD 4, PSA 131.34, QED 0.32
Compound (SMILES): Cc1cc(Nc2ccc(F)c(Cl)c2)nc(-n2nc(C)cc2C)n1
InChIKey: LBSKGGZCJBHZET-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells assessed as increase in calcium response at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.78, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: FTPSZKPQBZORGY-MZTRBVECSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 2.83, HBA 8, HBD 4, PSA 122.11, QED 0.38
Compound (SMILES): C=CC(=O)N1CCN(CCCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: QHBVJFHZCWJZPO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 493.61, ALogP 2.98, HBA 9, HBD 1, PSA 111.63, QED 0.32
Compound (SMILES): CCN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: UMSBLTPKMWVNEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.79, ALogP 3.5, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N\c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: DDPKNKQENKAOOH-RQZHXJHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): CN(C)c1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: JFFZURPJTJNICY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human HDAC6 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 529.49, ALogP 3.96, HBA 5, HBD 2, PSA 89.95, QED 0.15
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: QGYDWGDOUSDHOL-GCQDIAHQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.88, ALogP 2.93, HBA 9, HBD 3, PSA 120.34, QED 0.42
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)c(-c2cc(OP(=O)(O)O)c(OP(=O)(O)O)cc2OP(=O)(O)O)cc1OP(=O)(O)O
InChIKey: REBFLNOBYPJKFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase activity assessed as inhibition of Ins(1,3,4,5)P4 production using Ins(1,3,4,5)P4 as substrate incubated for 20 mins measured using microplate reader
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 730.08, ALogP 0.18, HBA 12, HBD 12, PSA 400.56, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
InChIKey: BPZJXMVSIPIQND-SSYIFFNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]-U69593 from KOR in Wistar rat brain membranes measured after 1 hr by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1083.7
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCNC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)C(C)(C)C)cc1
InChIKey: QUWWUNJGSUEYJK-PYSDWBMZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding affinity to wild-type human partial length AKT3 expressed in bacterial expression system assessed as residual binding level by Kinomescan method
Measurement: Kd = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1097.87
Compound (SMILES): CC(Nc1cc(=O)n(CC2CC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIKey: MZFQLFIVAHTACB-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: HTRF Assay: Each 15 μL HTRF reaction in a 384-well black Proxiplate (Perkin Elmer) contained either 1 nM (data in table 1b) or 10 nM (data in table 1a) Trx-6xHis-BCL6 (in house-produced, human BCL6 BTB domain covering amino-acid sequence 5-129), 300 nM BCOR-AF633 peptide (RSEIISTAPSSWWPGP-Cys-AlexaFluor 633-amide, Cambridge Research Biochemical) and 0.5 (data in table 1b) or 1 nM (data in table 1a) anti-6xHis-Terbium cryptate (CisBio Bioassays, France), in assay buffer (25 mM Hepes pH8, 100 mM NaCl, 0.05% Tween20, 0.5 mM TCEP, 0.05% bovine serum albumin). Test compounds in DMSO or DMSO alone were added to the wells using an ECHO550 acoustic dispenser (Labcyte Inc) to give the appropriate test concentration in 0.7% v/v DMSO final. After 2 hours incubation at room temperature the plate was read on an Envision plate reader (Perkin Elmer) with 337 nm laser excitation, a first emission filter APC 665 nm and a second emission filter Europium 615 nm. The % inhibition at each concentration was calculated by normalising FRET ratio to the appropriate high (DMSO with all reagents) and low (DMSO without BCL6) controls. The compound IC50S were determined using GraphPad Prism 6.0 or Dotmatics (Bishops Storford, UK) software by fitting the normalised data to a sigmoidal four-parameter logistic fit equation.
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 471.95, ALogP 5.04, HBA 8, HBD 2, PSA 108.52, QED 0.36
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(F)(F)F)cc13
InChIKey: NMJZWYOBPYDTML-PVAVHDDUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Citalopram from sigma-2 receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.37, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCN1CCN(c2nc(NCc3ccc(F)cc3)nc3c2ncn3CCCN2CCCC2)CC1
InChIKey: WDTBSHBYDYJBNH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL075-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.61, ALogP 3.21, HBA 8, HBD 1, PSA 65.35, QED 0.52
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F
InChIKey: KPAKQPANQHIDII-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.41, ALogP 4.09, HBA 7, HBD 1, PSA 69.27, QED 0.49
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: JVQPVYZONPXDBY-SMJDGYGBSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3622.26
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Nc3ncnc4c3OC(C)(C)C(=O)N4)cc2)cc1
InChIKey: QBPUUPSINCBUCQ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 4.28, HBA 6, HBD 4, PSA 117.27, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NQUYPPYJOZKUFP-MUGJNUQGSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 672.77, ALogP -1.73, HBA 10, HBD 9, PSA 280.45, QED 0.06
Compound (SMILES): COC(=O)CCC(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIKey: XDTKGRUESNUAFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.39, ALogP -0.05, HBA 7, HBD 3, PSA 153.89, QED 0.57
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)nc1-c1ccccc1
InChIKey: KNAVXUQOZNYRNP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.37, ALogP 2.61, HBA 6, HBD 2, PSA 104.27, QED 0.57
Compound (SMILES): O=S(=O)(NCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(-c2ccccc2Oc2ccc(O)c(O)c2)cs1
InChIKey: OQWBCKKVYCEXOQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 677.67, ALogP 6.92, HBA 7, HBD 5, PSA 119.92, QED 0.06
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: ULFDNSGFSKFPKA-JDYUVTIUSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3582.36
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: XJEXZQRUDRVCJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 422.53, ALogP 2.47, HBA 7, HBD 2, PSA 82.62, QED 0.78
Compound (SMILES): COc1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc(OC)c1OC
InChIKey: KBJJSKKNGSKROE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.51, ALogP 2.66, HBA 8, HBD 2, PSA 97.84, QED 0.73
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1C1COC1
InChIKey: WWIVCGSWGVTZKO-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.48, ALogP 2.23, HBA 10, HBD 2, PSA 122.84, QED 0.67
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LKTOCSUOSMHIHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1428.5 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.43, ALogP 3.96, HBA 6, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): O=C(NCCNS(=O)(=O)c1cc(-c2ccccc2Oc2ccc(O)c(O)c2)cs1)Nc1cc(Cl)cc(Cl)c1
InChIKey: RMQMBSLIFCQDIG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 594.5, ALogP 6.03, HBA 7, HBD 5, PSA 136.99, QED 0.12
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AQIPIDOGKWDPFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.09, ALogP 4.88, HBA 3, HBD 1, PSA 103.72, QED 0.42
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CC(O)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: QPXZCPJNRRAYJE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.6, ALogP 3.74, HBA 6, HBD 1, PSA 69.14, QED 0.57
Compound (SMILES): Cc1nn(C)cc1N1CCC(NC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: WPOPBEUSMAIIMY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293-A cells assessed as ERK phosphorylation level incubated for 5 mins by ELISA assay
Measurement: EC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.26, ALogP 2.42, HBA 4, HBD 2, PSA 79.26, QED 0.84
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: QSCCSKFFMGAJOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 569.52, ALogP 4.9, HBA 3, HBD 1, PSA 103.72, QED 0.35
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Nc5ncnc6ccnn56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: ZMPCLKWKRLCHJD-LNAOLWRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 658.42, ALogP -1.36, HBA 19, HBD 6, PSA 294.91, QED 0.14
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccoc6)CC5)cc4)CC3)c2c1
InChIKey: GYFDUUOOSOBWPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 549.72, ALogP 5.87, HBA 6, HBD 1, PSA 79.51, QED 0.25
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(F)c2)o1
InChIKey: YIOQMJOXSCLFTK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: WCTKAYDPLPHEHG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)CCCC(F)F)cc3)cc2oc1=O
InChIKey: UXFJYPQDRBVIIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's spectrophotometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.48, ALogP 5.47, HBA 4, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): C[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(N)=O)nc3)ncc2C(F)(F)F)CC1
InChIKey: TUTOOGMEPVBLJF-XYPYZODXSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 100.85 nM (pChEMBL 7)
Descriptors: MW 394.4, ALogP 3.72, HBA 6, HBD 3, PSA 105.82, QED 0.71