lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC(F)CC3)c12
InChIKey: ZDBMFMJIVWNHBR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.43, ALogP 3.8, HBA 5, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): COc1ccc(OC[C@@H](C)N2CCC(C)CC2)cc1.Cl
InChIKey: VYWSHKNNERDNJS-PFEQFJNWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 263.38, ALogP 3.19, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1nc2ccccc2s1
InChIKey: IYQTWZLKOHLGIY-VXLYETTFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.52, ALogP 4.79, HBA 7, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc(F)cc1F
InChIKey: GUMMWHMFNHOBRC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 308.29, ALogP 3.54, HBA 4, HBD 1, PSA 75.59, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(N3CCCCC3)cc2)c(Cl)c1
InChIKey: WBBGFRCRZXKADB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 421.95, ALogP 3.63, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ncccc1F
InChIKey: CSWPKILRWGOCDB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.51, ALogP 3.31, HBA 4, HBD 0, PSA 39.68, QED 0.72
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(CN(C)CCCC(F)F)c3)cc2oc1=O
InChIKey: JFBYGVYECDFTLS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 415.48, ALogP 5.47, HBA 4, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccccc2S(N)(=O)=O)nc1C
InChIKey: JUKNYLXPFJODCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 767.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.37, ALogP 1.3, HBA 5, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): [2H]C1([2H])Oc2cnc(C(=O)Nc3ccc(F)c([C@]4(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N4)c3)cc2OC1([2H])[2H]
InChIKey: MBCUELYFGMRTJD-KEHGVXACSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 494.52, ALogP 2.36, HBA 8, HBD 2, PSA 132.97, QED 0.65
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC
InChIKey: NLWYFXIKIPVWHJ-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 15.46 nM (pChEMBL 7.809999942779541)
Descriptors: MW 438.5, ALogP 2.43, HBA 5, HBD 1, PSA 78.41, QED 0.66
Compound (SMILES): COc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: QQYKHVOASFQYMI-MRXNPFEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 451.53, ALogP 1.99, HBA 9, HBD 3, PSA 105.05, QED 0.52
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCC(=O)NO)s2)c(OC)c1
InChIKey: LOPYBYZSXWJUDR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.44, ALogP 2.23, HBA 7, HBD 3, PSA 109.78, QED 0.35
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-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 pL 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, I pL 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 pL of a 50 mM EDTA solution. Aliquots (5 uL) of the kinase reaction are transferred to a low volume white 384 well plate (Coming 3674), and 5 pL 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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DLVUYFQHZUHVGL-COFKYPDJSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccc(Br)cc4)c3n2)cn1)NO
InChIKey: OGYYHOJNSMYMRA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.39, ALogP 4.58, HBA 8, HBD 3, PSA 109.89, QED 0.17
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: OQZDHHAKMWVOPE-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.47, ALogP 3.86, HBA 7, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: WLPDYLPFPWPYBC-XMMPIXPASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 439.54, ALogP 4.24, HBA 7, HBD 2, PSA 83.4, QED 0.59
Compound (SMILES): C[C@H](O)CNC(=O)c1ccnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: QMCYZLBKKPKDHL-KBPBESRZSA-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 440.53, ALogP 2.43, HBA 8, HBD 3, PSA 122.03, QED 0.46
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)nc3)n2)cn1
InChIKey: DTIZAKWUPGYKSU-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.62, ALogP 4.91, HBA 8, HBD 2, PSA 110.51, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)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: LTCYIFYPCMCMPJ-WECGLMLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 796.53, ALogP 2.16, HBA 21, HBD 3, PSA 284.52, QED 0.13
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCCC4)cc3)nc12
InChIKey: VATJFNNTPBAGST-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.54, ALogP 4.01, HBA 6, HBD 2, PSA 79.96, QED 0.57
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: KADCKFGWJPAORO-MXBUBSDBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.44, ALogP 3.08, HBA 10, HBD 0, PSA 143.51, QED 0.26
Compound (SMILES): CCc1ccc(N(CC2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: IOMXQWLFMWBLTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 483.63, ALogP 5, HBA 5, HBD 0, PSA 72.91, QED 0.55
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4ccccc4c3)c3c(N)ncnc32)CC1
InChIKey: FJACEVXCICGTON-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.59, ALogP 3.73, HBA 7, HBD 1, PSA 93.17, QED 0.31
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc3cc(N4CCNCC4)ccc3cn2)c1.Cl
InChIKey: LMUGXZINYAPHTN-GMUIIQOCSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 455.57, ALogP 3.37, HBA 7, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2ccc(N3C[C@@H]4C[C@H]3CO4)cc21
InChIKey: COJUCQAWOGIMSE-PMACEKPBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 505.52, ALogP 4.06, HBA 6, HBD 1, PSA 60.94, QED 0.64
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(C(F)F)c1
InChIKey: VSYKTPHWMDCFTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.57, ALogP 2.54, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): CC(=O)N1CCC[C@H](N(C)S(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: PCCHODVGQHVBGM-RDGPPVDQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.57, ALogP 2.49, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc[nH]n5)CC4)ccc3C2=O)C(=O)N1
InChIKey: CZEBEKGIRFFTCC-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.47, ALogP 1.55, HBA 5, HBD 2, PSA 98.4, QED 0.75
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: PRBCOKNVYAGTFE-YBWUJAAGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.48, ALogP 4.88, HBA 3, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCCCCCCCC(=O)NO)c2c1C(=O)CCCC2
InChIKey: AWVPNUWHMBPXOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 domain 2 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 604.73, ALogP 3.73, HBA 8, HBD 4, PSA 167.13, QED 0.12
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccnc2ccccc12
InChIKey: CTPAZDOHWRHEMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 385.39, ALogP 2.86, HBA 8, HBD 2, PSA 124.75, QED 0.49
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(Oc3ccc(O)nc3)c12
InChIKey: KEGUVIWFOUJFET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 526.94, ALogP 4.81, HBA 8, HBD 3, PSA 142.98, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2N)cc1
InChIKey: AHIZIZVAACFYNM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to DENV NS2B-NS3 protease assessed as inhibition constant using benzoyl-Nle-Lys-Arg-Arg-AMC as substrate incubated for 60 min by measuring fluorescence intensity
Measurement: Ki = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 449.49, ALogP 3.6, HBA 8, HBD 1, PSA 113.51, QED 0.45
Compound (SMILES): CC1=C(C(=O)Nc2nnc(C)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: IAIHXGUIBHXWGO-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 479.95, ALogP 4.67, HBA 9, HBD 3, PSA 117.33, QED 0.39
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=N[C@@H]2c2ccc(C)cc2Cl)cn1
InChIKey: IYXWIOZZAOICJH-JOCHJYFZSA-N
Target: Galactokinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9R0N0
Assay: Inhibition of mouse GALK1
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 537, ALogP 4.43, HBA 9, HBD 4, PSA 135.39, QED 0.27
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2CC1CCCCC1
InChIKey: PCANUEBDFNBUDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.46, ALogP 4.86, HBA 3, HBD 2, PSA 66.89, QED 0.61
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)O
InChIKey: PKDXPHTYXBJISW-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 343.17, ALogP 2.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): CC(C)n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: DNLJSDBUTQVJRV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (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 492.58, ALogP 5.05, HBA 8, HBD 4, PSA 135.09, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: NJZWHPATRMRQTH-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 289.25, ALogP 2.4, HBA 5, HBD 2, PSA 114.48, QED 0.66
Compound (SMILES): CN[C@@H]1CCN(C(=O)c2ccnc(C(=O)Nc3cccc([C@H](C)Cc4nncn4C)c3)c2)C1
InChIKey: FGBMWTKHANJZHA-OXQOHEQNSA-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 447.54, ALogP 2.24, HBA 7, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): O=C1CC(C2CCOCC2)Oc2ccc(S(=O)(=O)N3CCCC3c3ccccc3C(F)(F)F)cc21
InChIKey: HKDZXOPSBJJNFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 509.55, ALogP 4.99, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIKey: NZWNGZWURJFQPT-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 431.89, ALogP 4.17, HBA 8, HBD 2, PSA 108.52, QED 0.46
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: PQLNPBZOUBHAHI-SGANQWHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 459.53, ALogP 5.94, HBA 2, HBD 1, PSA 22.27, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2F)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GWTQSFFWGPPQBL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.91, ALogP 5.65, HBA 6, HBD 3, PSA 91.55, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIKey: LJJWRMILVQWBQQ-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.59, ALogP 3.61, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@@H]4[C@@H](O)[C@@H]4C3)ccn2)c1
InChIKey: VKVZNWRRTOXNBA-JNEVIBOXSA-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 446.51, ALogP 1.87, HBA 7, HBD 2, PSA 113.24, QED 0.6
Compound (SMILES): CCNc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: WXNCNCFSSXIITM-CYBMUJFWSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 444.46, ALogP 4.17, HBA 6, HBD 1, PSA 75.94, QED 0.62
Compound (SMILES): c1nc(N2CCOCC2)c2c(-c3ccoc3)c[nH]c2n1
InChIKey: XIVPVCPBGAFXJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 270.29, ALogP 2.05, HBA 5, HBD 1, PSA 67.18, QED 0.77
Compound (SMILES): C[C@H](CO)Nc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: HOSZFIBSQJLZDT-ZIAGYGMSSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 474.49, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.54
Compound (SMILES): COc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: HGTJOAXLNZFALH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.34, ALogP 3.09, HBA 6, HBD 1, PSA 108.21, QED 0.79
Compound (SMILES): Cn1c(N2CCCC2)c(C#N)c2c(N)ncnc21
InChIKey: JJCQSHICNQSPNC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 242.29, ALogP 1.02, HBA 6, HBD 1, PSA 83.76, QED 0.81
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIKey: NBNNIAGURKGWAO-LJQANCHMSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 15.63 nM (pChEMBL 7.809999942779541)
Descriptors: MW 464.54, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](C(=O)NCC(=O)O)c3c[nH]c4ccccc34)c3ccccc32)cc1
InChIKey: UTQPBHDQTRKBIN-SANMLTNESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 572.6, ALogP 2.91, HBA 7, HBD 4, PSA 167.43, QED 0.16
Compound (SMILES): O=C(NC1c2ccc(Cl)cc2Oc2cccc(Cl)c21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: AYCLOTWMZJDPAK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 455.22, ALogP 5.33, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12
InChIKey: LQAWDKQOLJURMN-CZNQSSAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 346.42, ALogP 3.01, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCc1cc(OC)cc2c(/C=N/NC(=N)NCCc3ccc(F)cc3)c[nH]c12
InChIKey: YZJPOFOYZUXLLW-LGJNPRDNSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.46, ALogP 3.57, HBA 3, HBD 4, PSA 85.29, QED 0.29
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cccc(OC)c4)n3)[nH]c12
InChIKey: XYZWQPFTGADMOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 443.51, ALogP 2.94, HBA 5, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2/N=N/c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: IQEGRKYLYQKVAS-ULIFNZDWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 495.63, ALogP 6.41, HBA 6, HBD 2, PSA 91.87, QED 0.18
Compound (SMILES): NC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: OUIJOPFKWJLMRD-WMZOPIPTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.39, ALogP 1.83, HBA 4, HBD 2, PSA 75.79, QED 0.84
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: LELGXGSOLDVWMA-BEFAXECRSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 513.52, ALogP 3.55, HBA 6, HBD 1, PSA 91.56, QED 0.56
Compound (SMILES): CC(Sc1nncn1C)c1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: GTAPSZMLICEUAC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 4.61, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Cl)ccc3c12)[C@@H]1CCCN(CCC#N)C1
InChIKey: DLORPOXOKVMFDB-CQSZACIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.87, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](O)[C@@H](OCc1cnnn1[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(=O)OCC
InChIKey: MFENGLRKGXXHLI-RCCFBDPRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 465.46, ALogP 0.31, HBA 12, HBD 2, PSA 159.3, QED 0.33
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](N(C)C)C3)ccn2)c1
InChIKey: QCYDGILMROAWBK-OXJNMPFZSA-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 479.61, ALogP 3.09, HBA 8, HBD 1, PSA 96.25, QED 0.52
Compound (SMILES): Cc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: WQPGYRHNQZVKEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 247.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 395.46, ALogP 3.25, HBA 6, HBD 1, PSA 86.35, QED 0.69
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1CC
InChIKey: RYCVFUGCROLXMH-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 13.68 nM (pChEMBL 7.860000133514404)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5ccc6cn[nH]c6c5)nc43)CC2)c1
InChIKey: ALCDWWSQNUKESD-GLRZTSSQSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.55, ALogP 4.33, HBA 8, HBD 3, PSA 136.63, QED 0.34
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](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: GTWSRCWNGGJTNL-SSYIFFNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in Wistar rat brain membranes measured after 3 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1049.25
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cnccc3CC[C@H]2C2CC2)C1=O
InChIKey: UYFJLWOWNNRESN-WXVAWEFUSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.56, ALogP 2.71, HBA 6, HBD 2, PSA 120.94, QED 0.66
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(O)CC2)CN3)c1F
InChIKey: FATVHZHGJJYIJI-HZCBDIJESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 432.93, ALogP 3.81, HBA 5, HBD 3, PSA 91.48, QED 0.63
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3C[C@H](CCc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: LYQYOZDIZHKUJR-OLIRRTGVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 526.62, ALogP 4.07, HBA 9, HBD 2, PSA 110.91, QED 0.34
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: VCKXFLSDMLZFDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.07, ALogP 5.57, HBA 4, HBD 3, PSA 69.81, QED 0.35
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccnc(F)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: VDQDLINNDOEIAL-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 525.92, ALogP 3.32, HBA 8, HBD 2, PSA 131.57, QED 0.34
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: CVDHTLSRRHNJAW-SNVBAGLBSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 346.36, ALogP 4.71, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SFTPPASPRIXXIN-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 565.72, ALogP 4.93, HBA 8, HBD 1, PSA 112.57, QED 0.43
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(O)(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIKey: ZNJWPYAUEYTPST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 720.88, ALogP 4.59, HBA 11, HBD 4, PSA 156.77, QED 0.16
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: BKMZBHQCZLDPLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) in presence of 33P-ATP incubated for 2 hrs by kinase selectivity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.62, ALogP 4.88, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): COC(=O)CC(NC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OC
InChIKey: VRRLDXYCMAQCOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 498.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.36, ALogP -0.44, HBA 7, HBD 3, PSA 153.89, QED 0.58
Compound (SMILES): O=C1OCCN1CCN1CCN(c2ccc(-c3n[nH]c4cc(-c5ccc(O)cc5)ccc34)cc2)CC1
InChIKey: PCSUKDRXNKOZEL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.57, ALogP 4.18, HBA 6, HBD 2, PSA 84.93, QED 0.43
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccc(C#N)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: XPHSYMMHKWHMBV-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.65, ALogP 4.5, HBA 7, HBD 2, PSA 132.26, QED 0.46
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC(S(C)(=O)=O)C3)ccn2)c1
InChIKey: JJVLMDWWVMUDDP-OAHLLOKOSA-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 482.57, ALogP 1.68, HBA 8, HBD 1, PSA 127.15, QED 0.54
Compound (SMILES): CNc1ccc2ccc(OCc3cc(F)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: CPYPHTHNRGIJOB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.89, ALogP 4.96, HBA 7, HBD 2, PSA 90.88, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CC(OC)C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: MZZQDQHLGDMFBE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (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 382.34, ALogP 2.44, HBA 4, HBD 2, PSA 80.42, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: TTWMAVBTWMDFNS-NHCUHLMSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 447.51, ALogP 3.21, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)c1
InChIKey: AHXBLGYPELWYKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 640.54, ALogP 5.16, HBA 10, HBD 2, PSA 157.29, QED 0.13
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(NCCN4CCC4)cc3c2F)S(=O)(=O)N1
InChIKey: ZFWRAIFJAPDBFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1 (unknown origin) by Mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 394.43, ALogP 0.98, HBA 6, HBD 3, PSA 101.98, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(NC3CCCCC3)nc12
InChIKey: WFJJMJDZZXSNHX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.51, ALogP 4.58, HBA 7, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(/C(=N/O)Nc3ccc(C)cc3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: PIERQZMNCCUICV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 501.68, ALogP 7.31, HBA 4, HBD 4, PSA 88.99, QED 0.11
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: FITWOUQXXZFGAX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (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 464.53, ALogP 4, HBA 8, HBD 4, PSA 135.09, QED 0.46
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cc(F)cc(N4CCOCC4)c3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: SFXNZFNSPSLHEA-BAYWULLTSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.57, ALogP 4.09, HBA 7, HBD 3, PSA 105.4, QED 0.4
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc6ccccc6[nH]5)CC4)ccc3C2=O)C(=O)N1
InChIKey: OAWQJVYWJYNIDW-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.55, ALogP 3.31, HBA 4, HBD 2, PSA 85.51, QED 0.59
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: AKLIRLGAYMDUJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 2.64, HBA 5, HBD 2, PSA 70.15, QED 0.9