lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-c2noc(C)n2)cc1
InChIKey: JPVHOGWXZNTUSP-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 486.54, ALogP 2.44, HBA 10, HBD 1, PSA 129.42, QED 0.39
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCn5ccnc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KRVUJADOXCFNQH-PBBNPIHESA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.5, ALogP -0.64, HBA 12, HBD 4, PSA 171.16, QED 0.3
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1ccccc1
InChIKey: XMEAJOOXRIFYIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 15440 nM (pChEMBL 4.809999942779541)
Descriptors: MW 320.39, ALogP 3.92, HBA 3, HBD 1, PSA 45.48, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
InChIKey: YNVKYRXMEZSOTQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 495.47, ALogP 3.03, HBA 8, HBD 1, PSA 133.7, QED 0.41
Compound (SMILES): c1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCCC4)cc3)cc2)cc1
InChIKey: DMYKZSIRDKMUCO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 416.57, ALogP 6.35, HBA 4, HBD 1, PSA 33.73, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: HIAJBTWGHOLFLJ-YXSRGAMWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 2658 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1499.85
Compound (SMILES): Cn1nc(C2=CCCNC2)c2ccccc21
InChIKey: GKEOXJWUZOSTIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 213.28, ALogP 1.95, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C(O)c1ccc(Br)cc1NCCc1c[nH]c2ccccc12
InChIKey: NNKPEAVJHRIXJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.22, ALogP 4.28, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): CC(F)C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: FWAWANYVJZAVDW-CVRLYYSRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.44, ALogP 1.31, HBA 5, HBD 2, PSA 122.04, QED 0.44
Compound (SMILES): Cc1noc2ccc(C(=O)Nc3ccc4[nH]c(CN5CCC[C@@H]5C)nc4c3)cc12
InChIKey: RPCKODIYDHOATD-ZDUSSCGKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.46, ALogP 4.25, HBA 5, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CJDSQNSAHPDXGA-LHQZBKMHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1694.09
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)c2ccccc12
InChIKey: QPUSPMLCFPBBAJ-LJQANCHMSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.62, ALogP 4.41, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): N#Cc1ccc(N(CCc2c(F)cc(OS(N)(=O)=O)cc2F)n2cnnc2)cc1
InChIKey: UMZIZZNIHVOBLZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.4, ALogP 1.52, HBA 8, HBD 1, PSA 127.13, QED 0.61
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: UEBMIJOFAXSWAN-OVJZRAFVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 610.97, ALogP 0.21, HBA 12, HBD 6, PSA 236, QED 0.08
Compound (SMILES): CCC(=O)N1CCc2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2C1
InChIKey: NGIAKSCQHGAOEV-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 405.5, ALogP 3.14, HBA 5, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCC(O)CC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: IRHZSVBBIKYBRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 591.07, ALogP 3.93, HBA 10, HBD 5, PSA 159.14, QED 0.17
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)ccc1-c1scnc1C
InChIKey: JBVJZYKQXUYGRI-UNWVZKJWSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.69, ALogP 2.84, HBA 7, HBD 3, PSA 135.42, QED 0.5
Compound (SMILES): C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: QIXXQQWYIYJFSO-GOWWPEIRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of full length C terminal His-tagged human KGA expressed in Escherichia coli BL-21 DE3
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1175.32
Compound (SMILES): N#Cc1ccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)cc1
InChIKey: STRWGDVCXTZCIE-HCGLCNNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 556.7, ALogP 4.48, HBA 9, HBD 3, PSA 141.44, QED 0.3
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: XMLVRVJKPFRWFJ-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2 (unknown origin) expressed in HEK293 coexpressing snap-CXCR2-LGBit and beta-arrestin2-SMBit using furimazine as substrate preincubated for 1 hr followed by substrate addition and measured after 5 mins by bioluminescence based NanoBiT assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.56, ALogP 3.45, HBA 9, HBD 5, PSA 159, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccc(F)cc23)c1
InChIKey: KDWNVZXLHSMELQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by KINOMEscan analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.58, ALogP 5.13, HBA 7, HBD 3, PSA 85.42, QED 0.31
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3ccc(C)cc23)C(=O)NC1=O
InChIKey: FKTLOCWPOUPTFL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(OC)c3cncc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: ZJTMMMFXXJEMCA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 499.55, ALogP 2.13, HBA 10, HBD 2, PSA 158.18, QED 0.42
Compound (SMILES): O=C1NC(NC(CF)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWKADHBOXYDZFU-NVNXTCNLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.42, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): O=c1oc2cc(O)c(O)cc2c2c3c4cc(O)c(O)cc4oc(=O)c3n(CCc3ccc(O)c(O)c3)c12
InChIKey: MZVVHVOQOOOKNB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by ADP-glo analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 503.42, ALogP 3.48, HBA 11, HBD 6, PSA 186.73, QED 0.15
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: CRLZRGXSDBAEFD-HUUCEWRRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXR alpha LBD (unknown origin) assessed as dissociation constant at 25 degree C by isothermal titration calorimetry assay
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 441.33, ALogP 6.23, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3cc(-c4ccccc4)cs3)cc2)c1
InChIKey: LODROMBMUKOOJH-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 476.58, ALogP 5.67, HBA 5, HBD 2, PSA 92.34, QED 0.34
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(C(F)(F)F)c1
InChIKey: HPKPRXOHNCNKLQ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 315.25, ALogP 0.82, HBA 4, HBD 3, PSA 101.29, QED 0.56
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CC[C@H](OC)[C@H](F)C1
InChIKey: HTIDHSSEZIZOAR-LLSQANQASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12C mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.5, ALogP 5.24, HBA 7, HBD 1, PSA 72.4, QED 0.45
Compound (SMILES): CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: KOGNEAQPTHRJQM-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 782.81, ALogP 3.83, HBA 15, HBD 5, PSA 270.77, QED 0.07
Compound (SMILES): O=c1onc(Cc2ccccc2Cl)n1CC1CCC(F)(F)CC1
InChIKey: HPSLLUGZXKNDAJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 342.77, ALogP 3.91, HBA 4, HBD 0, PSA 48.03, QED 0.85
Compound (SMILES): COCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)cc1
InChIKey: URRKQSFCFTURGQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 456.55, ALogP 5.14, HBA 6, HBD 1, PSA 80.48, QED 0.4
Compound (SMILES): C[C@@H](Nc1ncc(-c2ccc3oc(=O)n(C)c3c2)nn1)c1ccc(F)cc1
InChIKey: YMMHFOXSAMBHAZ-LLVKDONJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 365.37, ALogP 3.3, HBA 7, HBD 1, PSA 85.84, QED 0.6
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(CF)o3)[C@H]2SC1
InChIKey: IWELHZFXDWWBDI-QMTHXVAHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 20880 nM (pChEMBL 4.679999828338623)
Descriptors: MW 352.34, ALogP 1.29, HBA 5, HBD 2, PSA 99.85, QED 0.77
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)Nc2ccc(C(=O)NNC(=O)c3ccccc3O)cc2)c1=O
InChIKey: JTMLGYOZNRPPEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 5 mins by ELISA method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.47, ALogP 2.12, HBA 7, HBD 4, PSA 142.42, QED 0.33
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: JULDVNKDHAYQHU-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta C1B domain (231 to 281 residues) (unknown origin) by 6-methoxynaphthalene DAG lactone probe based fluorescence quenching assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.32, ALogP 1.59, HBA 5, HBD 1, PSA 72.83, QED 0.62
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C(F)F)ncc2OC)s1
InChIKey: XAJSRPUFYHMOAX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 407.4, ALogP 3.51, HBA 8, HBD 1, PSA 99.12, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)CNc3ccc(C(F)(F)F)cc3)CC2)cc1O
InChIKey: VXGIEFQYUPAPER-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 43.42 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.44, ALogP 2.44, HBA 6, HBD 4, PSA 131.86, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: AMSOPFZESILFAI-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 344.22, ALogP 3.65, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CC[C@@](C)(O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XAMVMFUEEIAGIK-KTDXBBLPSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.52, ALogP -0.16, HBA 11, HBD 5, PSA 173.57, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VECJFBGUJFUMHB-BBRYINCHSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3360.86
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NCCO)nc(Cl)nc32)[C@@H]1O
InChIKey: XPDCMYDFTMAEIL-RLDBSTLUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.94, ALogP -0.33, HBA 12, HBD 6, PSA 209.38, QED 0.1
Compound (SMILES): COC(=O)/C=C/n1ncn(C)c1=O
InChIKey: FMCWCQLMAGJORV-ONEGZZNKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.17, ALogP -0.77, HBA 6, HBD 0, PSA 66.12, QED 0.45
Compound (SMILES): NCCC(O)c1ccc(OCC2CCCCC2)cc1
InChIKey: FMYRIWBTOJHUFC-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine microsomes assessed as reduction on 11-cis-retinol production incubated for 1 hr by HPLC analysis
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 263.38, ALogP 3.03, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(O)c(O)c1
InChIKey: YHNUNOGANIZCOM-ONEGZZNKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.73, ALogP 3.36, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)c(Cl)c4)n3)cc2nn1C
InChIKey: FTSAWKSGYOJZKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.02, ALogP 5.48, HBA 8, HBD 3, PSA 130.64, QED 0.26
Compound (SMILES): CCOC(=O)[C@H]1OC1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
InChIKey: SRVFFFJZQVENJC-HPNRGHHYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin L (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 342.44, ALogP 1.01, HBA 5, HBD 2, PSA 97.03, QED 0.46
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(C(=O)OC)c2)o1
InChIKey: SXKJOBRLLQISNB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 600.64, ALogP 3.86, HBA 12, HBD 3, PSA 181.42, QED 0.14
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: SLFBVRLOCMYRCS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 353.43, ALogP 2.38, HBA 6, HBD 2, PSA 87.16, QED 0.73
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1ncc(-c2ccccc2)s1
InChIKey: KWTJDAQNGRNUJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.61, ALogP 4.28, HBA 9, HBD 1, PSA 102.66, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCC[C@@H](N)C4)c23)c1
InChIKey: STGJTJNMUPPEMH-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 352.83, ALogP 3.08, HBA 5, HBD 2, PSA 94.62, QED 0.74
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cccc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: JNPPKPSTTZFKSU-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.58, ALogP 3.76, HBA 7, HBD 2, PSA 123.17, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCN6CCC(C)(F)CC6)ccn45)ncn3)cc2)cn1
InChIKey: XJCXFVLRKSIQDI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 554.67, ALogP 5.4, HBA 9, HBD 1, PSA 85.4, QED 0.23
Compound (SMILES): COc1ccc2c3c(oc2c1OC)CN(CC(=O)Nc1ccc(C(=O)NO)cc1)CC3
InChIKey: LZZPANZAMUBPRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 425.44, ALogP 2.57, HBA 7, HBD 3, PSA 113.27, QED 0.41
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-c4cnn(C)c4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: XZCFYJNDRKRMLX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 530.6, ALogP 4.66, HBA 8, HBD 1, PSA 99.88, QED 0.35
Compound (SMILES): Cc1ccccc1/N=N/c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: ZDXDUWLBWVWDJI-ZQHSETAFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 435 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 440.93, ALogP 7.07, HBA 4, HBD 0, PSA 49.96, QED 0.31
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIKey: SDHTXBWLVGWJFT-URMJIZPASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): COc1nnc(NC(=O)c2ccncc2-c2cc(Cl)ncc2OC)s1
InChIKey: WAVCFZZGFCZRTK-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 377.81, ALogP 2.92, HBA 8, HBD 1, PSA 99.12, QED 0.68
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2cccc(F)c2F)CC1
InChIKey: ZKZWPBRADQXNNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 610.45, ALogP 5.91, HBA 7, HBD 1, PSA 101.82, QED 0.25
Compound (SMILES): CN(c1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1)S(N)(=O)=O
InChIKey: UAVSNVQAIAZYFO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 344.4, ALogP 1.15, HBA 4, HBD 2, PSA 109.15, QED 0.74
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccnc1.Cl
InChIKey: DJBQSDDIKVCZFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 265.38, ALogP 1.61, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CC34CC4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: XVEHIRADWFHARP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 428.5, ALogP 2.16, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): Cn1nc(-c2ccc(CCS(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: LHFNWJKYQSRCOC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 343.41, ALogP 1.43, HBA 5, HBD 1, PSA 95.05, QED 0.78
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: WIOVOFCYNTYNJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 551.99, ALogP 5.98, HBA 8, HBD 4, PSA 125.44, QED 0.19
Compound (SMILES): N#CC(C#N)=Cc1cn(Cc2ccccc2)c2ccccc12
InChIKey: XFKCVOPRVJVSIK-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 283.33, ALogP 4.12, HBA 3, HBD 0, PSA 52.51, QED 0.68
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZFIFMHZQHDPZDW-JSOSNVBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 680.82, ALogP 4.02, HBA 7, HBD 2, PSA 92.25, QED 0.26
Compound (SMILES): COc1cc(CN2CC(=O)Nc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: LYDQZWAZFFPXAQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 543.6, ALogP 4.08, HBA 7, HBD 2, PSA 101.58, QED 0.37
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1O
InChIKey: SEAMCDPKMLCWSK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 452.29, ALogP 2.93, HBA 5, HBD 3, PSA 119.83, QED 0.64
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(C)(C)O)n1
InChIKey: ILMYAITZJAJSEG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.5, ALogP 1.78, HBA 8, HBD 2, PSA 118.81, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)N1CCOCC1
InChIKey: XCZGCAGDSXNHQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 2.46, HBA 7, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(Oc3cccnc3)c2)c1
InChIKey: OWKBIFBFJMCFFF-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.51, ALogP 5.99, HBA 6, HBD 1, PSA 78.27, QED 0.32
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCc3ccc(C(=O)NO)cc3)c12
InChIKey: ISGPICKPRZKQFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 472.51, ALogP 4.43, HBA 8, HBD 4, PSA 138.19, QED 0.21
Compound (SMILES): CCc1nn(CC)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIKey: XVUSFJNLVCIEAW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by alpha screen analysis
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.27, ALogP 2.64, HBA 4, HBD 0, PSA 39.82, QED 0.87
Compound (SMILES): CC(=O)N1CCC(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: IZUMILHHEASTCT-QPXQOZNCSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 498.54, ALogP -0.59, HBA 11, HBD 4, PSA 173.65, QED 0.36
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCC(=O)N2CCCC(N)C2)c(Cl)c1Cl.O=C(O)C(F)(F)F
InChIKey: QTZZOPIFJGHFCB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.34, ALogP 2.31, HBA 5, HBD 4, PSA 143.54, QED 0.51
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3n(C)c2=O)c1
InChIKey: ZERKFBTUEPPQID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.43, ALogP 3.38, HBA 8, HBD 1, PSA 99.63, QED 0.5
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3OC(F)(F)F)ccc21
InChIKey: IVNAZHMSNXZEIM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.29, ALogP 3.24, HBA 4, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): COCCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: RFNVBWUONVRXJD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.42, ALogP 4.02, HBA 4, HBD 2, PSA 84.86, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2)N1CC(F)(F)F
InChIKey: UZTVFIJYDQIRSV-MZNJEOGPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.52, ALogP 5.39, HBA 3, HBD 2, PSA 40.29, QED 0.33
Compound (SMILES): COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccccc4)c3c2c1
InChIKey: USUOZYKNSMNFNT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 305.33, ALogP 4.2, HBA 3, HBD 0, PSA 49.31, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCCC(C3)N4CCC#N)n2)sn1
InChIKey: BXKBUWYXXKDGHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 383.53, ALogP 3.25, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): O=c1ccc(-c2cn(-c3cc(Cl)cc(Cl)c3)c(=O)n(-c3cccnc3)c2=O)c[nH]1
InChIKey: RLFQAQWTSXYYBV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.25, ALogP 3.05, HBA 6, HBD 1, PSA 89.75, QED 0.54
Compound (SMILES): COc1cc2c(N3CCC(CNS(N)(=O)=O)CC3)nn(C)c(=O)c2cc1OC
InChIKey: RVVCIZYBWBXLKG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.48, ALogP -0.04, HBA 8, HBD 2, PSA 128.78, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C3CC3)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: DSDCUCKAMQZJIK-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.57, ALogP 3.77, HBA 7, HBD 2, PSA 126.83, QED 0.49
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: BFENYHBRFBDYQY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 323.36, ALogP 2.2, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): COc1nnc(NC(=O)c2cc(N(C)C)ncc2-c2cc(Cl)ncc2OC)s1
InChIKey: PGKBNADEXMMSGJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 420.88, ALogP 2.98, HBA 9, HBD 1, PSA 102.36, QED 0.61
Compound (SMILES): Cn1ncc2c(NC3CC(C)(C)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: HCYKOBCSQYXSTE-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.49, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(F)c(Cl)c1)CSC2)c1cccc2ccccc12
InChIKey: XQGHXSDHOSASDX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 423.9, ALogP 5.82, HBA 4, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): c1ccc2c(c1)ncn2-c1nc(Nc2ccc(N3CCOCC3)cc2)nc2[nH]ccc12
InChIKey: PQXRJDLLLDVTTB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.47, ALogP 3.88, HBA 7, HBD 2, PSA 83.89, QED 0.47
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1OC
InChIKey: CFLXOSAUCMSYFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 526.99, ALogP 5.09, HBA 10, HBD 1, PSA 118.79, QED 0.32
Compound (SMILES): O=C(CO)CCCCCCC(=O)Nc1ccccc1
InChIKey: JFAMJWRLVICCCZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 263.34, ALogP 2.53, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3cc(OC)ccc3o1)C2
InChIKey: AKORNRDCRWEQLQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 627.16, ALogP 5.62, HBA 7, HBD 1, PSA 107.31, QED 0.19
Compound (SMILES): CCOC(=O)c1c(-n2ccnc2)nc2ccc(Br)cc2c1N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2F)CC1
InChIKey: FECKGRNJWCNPSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using poly (Glu,Tyr) as substrate incubated for 40 mins in presence of ATP by Kinase-Glo luminescent analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 679.57, ALogP 5.63, HBA 9, HBD 1, PSA 109.66, QED 0.21
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75