lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)N(C)c4ccc(CN(C)C)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: VAEUIPVISAJITP-SFHVURJKSA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 581.76, ALogP 4.72, HBA 7, HBD 1, PSA 102.92, QED 0.39
Compound (SMILES): COc1ccc(-c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: OAOKGVZNZKUCKP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.67, ALogP 6.09, HBA 6, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCNCC3(F)F)c12
InChIKey: GGGNEMNJKLCCLN-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 = 1 nM (pChEMBL 9)
Descriptors: MW 552.97, ALogP 4.3, HBA 7, HBD 3, PSA 121.89, QED 0.33
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c2)c(F)c1
InChIKey: QTPVWHQITHNCPL-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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 388.45, ALogP 4.15, HBA 4, HBD 3, PSA 64.18, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc(O)cc1
InChIKey: MULYEIUZRXJOPV-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 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 288.31, ALogP 2.97, HBA 5, HBD 2, PSA 95.82, QED 0.76
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: VRYFBVIMDOGEBD-JQRXFSFOSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 2484.93
Compound (SMILES): CCS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)nc1
InChIKey: WKNURWRUFSQWDD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.59, ALogP 2.11, HBA 8, HBD 1, PSA 128.73, QED 0.62
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(S(C)(=O)=O)nc3)cc(OC(C)C)c2)n1)OCC
InChIKey: YJUAEIAQXAHGBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 567.56, ALogP 4.13, HBA 12, HBD 1, PSA 160.83, QED 0.23
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(Cl)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: YXMAYPGGKODTGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.88, ALogP 3.59, HBA 6, HBD 1, PSA 86.35, QED 0.66
Compound (SMILES): CCCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YOJAMANFZBEUHY-XYFZXANASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 404.44, ALogP -1.7, HBA 8, HBD 5, PSA 168.41, QED 0.36
Compound (SMILES): CC(C)(C#N)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: ZZDVJLRHZAYBHC-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 < 1 nM (pChEMBL 9)
Descriptors: MW 407.42, ALogP 2.18, HBA 6, HBD 2, PSA 119.73, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: HQGGMFLEISWDOL-OLDVANGTSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1029.16
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccccc3OCC(F)(F)F)c2=O)cc1
InChIKey: CQAPXPSWLDAVEG-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of mouse GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.41, ALogP 3.65, HBA 6, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NCc3ccccc3)nc2)c1
InChIKey: RXWGCAHYHQFVJH-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 2: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 100-fold the final in-assay concentration. Concentration series were prepared by serially diluting in DMSO in a half-log series for a total of 11 data points. Intermediate compound plates containing compound in 10% DMSO were then created by diluting the compounds 10-fold in assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.5 mM cysteamine. To begin the assay 3 μL were transferred from the intermediate compound plate to the assay plate.A working solution of human vanin-1 was prepared by diluting the enzyme stock to 1.25 nM in assay buffer. Next, 24 μL of the vanin-1 working solution were transferred to the assay plate. The enzyme reaction was then initiated by the addition of 3 μL of 100 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 1 nM human vanin-1 and 10 uM substrate. The final concentration of DMSO was 1%. The assay plates were incubated for 45 minutes and before they were read on a Spectramax M5 using a 405 nm excitation wavelength and a 505 nm emission wavelength for detection.
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 314.35, ALogP 3.19, HBA 5, HBD 1, PSA 78.67, QED 0.73
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: POWOJVYGOJPOQL-RSXGOPAZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha 2A adrenergic receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.64, ALogP 3.42, HBA 6, HBD 2, PSA 62.31, QED 0.57
Compound (SMILES): COc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Nc3cc(C)cc(C)c3)n2)cc1
InChIKey: XZLVIMBTSWEKKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by alphascreen assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.58, ALogP 5.3, HBA 7, HBD 2, PSA 76.89, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RUJFGLKBIIUMIB-SANMLTNESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 600.68, ALogP 2.55, HBA 9, HBD 3, PSA 155.25, QED 0.37
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cc(C#N)nc2C(N)=N1
InChIKey: SMKLPOGYVJHNSP-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by automated patch-clamp method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.4, ALogP 2.05, HBA 8, HBD 2, PSA 145.77, QED 0.67
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: XNTZQLJWAOOITP-NSHDSACASA-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 419.43, ALogP 4.24, HBA 6, HBD 0, PSA 63.91, QED 0.59
Compound (SMILES): Cc1cc2c(NCCc3ccccc3)ncnc2n1[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: GRIRLRVXTRGZKV-CKLFDVLTSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 522.65, ALogP 4.44, HBA 8, HBD 4, PSA 122.11, QED 0.24
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(S(N)(=O)=O)c3)c2cc1OC
InChIKey: ZMRIZYACHXKNRP-LLVKDONJSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.48, ALogP 2.78, HBA 7, HBD 2, PSA 116.43, QED 0.65
Compound (SMILES): Clc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1N1CCN(C2COC2)CC1
InChIKey: VHWGHMXATMWDPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by voltage clamp assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 460.37, ALogP 3.73, HBA 8, HBD 1, PSA 71.34, QED 0.62
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C
InChIKey: UFVWKCMLJZPNQW-UHFFFAOYSA-O
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 645.94, ALogP 6.32, HBA 5, HBD 4, PSA 125.54, QED 0.04
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: KREVZJDVPQAAER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by alphascreen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459, ALogP 5.95, HBA 6, HBD 2, PSA 67.66, QED 0.39
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1c(F)cc(F)cc1Br
InChIKey: VBAPRGNDRKQXHC-NGYBGAFCSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.32, ALogP 5.22, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C(=O)O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: CQXVIMPMRWEEPG-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 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 501.93, ALogP 5.2, HBA 7, HBD 4, PSA 128.85, QED 0.3
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: QWUODIUGMJYHNK-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.27, ALogP 4, HBA 6, HBD 2, PSA 131.55, QED 0.42
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Cellular target engagement assay with: SRPK3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)CCN5C(=O)CN4CC[C@H](F)C4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: AADIYNOZLHTLSN-DEOSSOPVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 642.18, ALogP 5.65, HBA 6, HBD 1, PSA 90.36, QED 0.28
Compound (SMILES): Cc1cccc(-c2ccc(/C=C/[C@@H]3[C@@H]4[C@@H](C)OC(=O)[C@]4(O)CC(F)(F)[C@H]3C)nc2)c1C#N
InChIKey: HYZZUHLFTHINHG-LPMNVVFPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK-499 binding to hERG expressed in HEK293 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.47, ALogP 4.53, HBA 5, HBD 1, PSA 83.21, QED 0.71
Compound (SMILES): COc1cc(-c2cc(C(=O)CCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccccc2)cc(OC)c1OC
InChIKey: YSDPUYIVKPNWKQ-UHFFFAOYSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 540.57, ALogP 5.71, HBA 9, HBD 0, PSA 102.02, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: YUGONRLLAWHKIA-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.42, ALogP 4.91, HBA 4, HBD 2, PSA 86.71, QED 0.14
Compound (SMILES): Nc1ncnc2c1c(C1CCCC1)cn2-c1cncc(COc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: BMZFSALPAUPCKK-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 491.6, ALogP 5.39, HBA 8, HBD 1, PSA 94.98, QED 0.34
Compound (SMILES): CC(O)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: HCRPFHXLEWDMOC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of IDO2 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.25, ALogP 1.98, HBA 10, HBD 4, PSA 146.51, QED 0.18
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: LXFUTMOKRNGXDZ-LLVKDONJSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.3, ALogP 1.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): Cn1cc(S(=O)(=O)NC(=O)NC/C=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)cn1
InChIKey: GJEAPEUMRQMRSB-VGOFMYFVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.42, ALogP 3.38, HBA 7, HBD 2, PSA 110.91, QED 0.53
Compound (SMILES): Cl.O=C(Cc1ccsc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZYLUUXKEAXGKTQ-NYOJXWEGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): Cn1c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: GSPWQHDZSQRWHV-SFHVURJKSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal His-tagged human MTHFD1 (1 to 306 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.39, ALogP 2.59, HBA 8, HBD 5, PSA 188.83, QED 0.24
Compound (SMILES): CCS(=O)(=O)N[C@H]1CCCN(C(C)=O)[C@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: BXCHBUYDFXKLTP-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 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Nc1cc(N[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](OP(=O)(O)OC[C@H]3O2)[C@@H]4O)ncn1
InChIKey: LRKAZINFJRGVKI-RJWKMHJFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 633.41, ALogP -1.42, HBA 18, HBD 7, PSA 303.63, QED 0.16
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12
InChIKey: IUXDSWZYLRTQNC-YQANZGDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of human ERalpha in MCF7 cells irradiated with 460 light for 30 mins
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 673.88, ALogP 10.17, HBA 6, HBD 2, PSA 69.48, QED 0.18
Compound (SMILES): Cc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1
InChIKey: TYUBIUXHZBTYJM-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 469.6, ALogP 4.81, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): CCc1cccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N
InChIKey: JSTARMSLOBXCAC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.44, ALogP 2.88, HBA 6, HBD 2, PSA 113.38, QED 0.56
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc(O)cc2)o1
InChIKey: YXFDWQIGVKTXQN-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.19, ALogP 1.24, HBA 4, HBD 2, PSA 79.12, QED 0.77
Compound (SMILES): C[C@H](O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: UUMUNQAHQUYRBJ-VIFPVBQESA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 384.39, ALogP 1.02, HBA 6, HBD 3, PSA 116.17, QED 0.71
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3[nH]ccc3c2)c(C(F)(F)F)c1
InChIKey: CGJAYXGRULEEQH-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.42, ALogP 3.66, HBA 3, HBD 2, PSA 79.03, QED 0.67
Compound (SMILES): CCn1c(-c2cccnc2)c(C#N)c2c(N)nc(C)nc21
InChIKey: GLOGAYWXLQMVAY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 278.32, ALogP 2.28, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(O[C@@H]3CC[C@H](O)C3)ccn2)c1
InChIKey: WZDBZGPIKISDJR-AYOQOUSVSA-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 421.5, ALogP 3.1, HBA 7, HBD 2, PSA 102.16, QED 0.61
Compound (SMILES): CC(C)(Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: RIWZWCKDKPLKAL-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 382.47, ALogP 2.26, HBA 7, HBD 1, PSA 93.13, QED 0.87
Compound (SMILES): O=c1[nH]nc(/C=C/c2cccc([N+](=O)[O-])c2)o1
InChIKey: DAXNEBRMQBWTGI-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 233.18, ALogP 1.44, HBA 5, HBD 1, PSA 102.03, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIKey: AORLMFHIOLHBMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.03 nM (pChEMBL 7.079999923706055)
Descriptors: MW 384.33, ALogP 2.08, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: VDAVBKVNMOCMPX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 624.65, ALogP 3.03, HBA 10, HBD 3, PSA 167.08, QED 0.25
Compound (SMILES): Cc1nc(OCc2cscn2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: FOIOWDZKEWEOQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 338.4, ALogP 2.95, HBA 7, HBD 2, PSA 102.6, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C
InChIKey: YNZLJWYNPALXEA-YRCNBONMSA-N
Target: G-protein coupled receptor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: P49685
Assay: Activation of human GPR15 stably expressed in CHO cells expressing Aequorin measured by luminiscence assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1660
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(c2ccc(F)cc2)C1=O
InChIKey: UMGJWMXOISJILN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 392.23, ALogP 3.52, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): N[C@@H]1C[C@H](CO)[C@@H](c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)C1
InChIKey: ZGUKBYAGUXPWLB-DFZDUAMZSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of fluorescent antagonist binding to mouse P2Y14R expressed in HEK293 cells preincubated for 30 mins followed by addition of 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 incubated for 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 505.54, ALogP 6.7, HBA 3, HBD 3, PSA 83.55, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Oc1cc(OC(=O)Nc2ccccc2)c2c(c1)N(C(c1ccc(F)cc1)c1cccc(Cl)c1O)CC2
InChIKey: NBSJTAILDXZBAL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 in human LN-229 cells assessed as decrease in calcium ion levels incubated for 2 hrs by Calcium Fura 2 Dynamic assay
Measurement: EC50 = 41930 nM (pChEMBL 4.380000114440918)
Descriptors: MW 624.07, ALogP 8.56, HBA 6, HBD 3, PSA 100.13, QED 0.17
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIKey: ZTKSBNLNPMUGBL-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS Cov-2 papain-like protease extracted form Escherichia coli Rosetta (DE3) using fluorogenic substrate RLRGG-AMC assessed as inhibition rate by measuring fluorescent signal incubated for 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.67, ALogP 5.19, HBA 5, HBD 3, PSA 56.4, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(Oc3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: WMGCDPLNGZVVCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 506.52, ALogP 4.84, HBA 9, HBD 2, PSA 120.26, QED 0.29
Compound (SMILES): COc1cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc2ccccc2c1
InChIKey: AVGRAEKLNHTXEZ-QRQIAZFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 6.94, HBA 5, HBD 1, PSA 59.92, QED 0.3
Compound (SMILES): Cn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c2cc[nH]c2c1=O
InChIKey: FKSMXSXKXZWENQ-HOTGVXAUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.39, ALogP 1.1, HBA 4, HBD 2, PSA 87.2, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 BD1 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCc2cn(CCCNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc3cccc(Cl)c3)nn2)C(C)C)cc1)C(C)C
InChIKey: HQGAXUPTPWZFGA-OESYFJANSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 2267.14
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: SJLNUWWHLHCSRT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 505.93, ALogP 4.95, HBA 7, HBD 4, PSA 103.86, QED 0.36
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCHKTFSWKCJOTQ-LBPRGKRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccco1
InChIKey: PXYFSXXHPRRURB-FYPRDNINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 84.68 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
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: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 832.4 nM (pChEMBL 6.079999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SNKBE2 cells expressing wild type APP695 assessed as reduction in amyloid beta 42 secretion incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 494.52, ALogP 2.36, HBA 8, HBD 2, PSA 132.97, QED 0.65
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: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
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), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of fluorescent antagonist binding to mouse P2Y14R expressed in HEK293 cells preincubated for 30 mins followed by addition of 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 incubated for 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
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: 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 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: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.54, ALogP 4.24, HBA 7, HBD 2, PSA 83.4, QED 0.59
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 digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 796.53, ALogP 2.16, HBA 21, HBD 3, PSA 284.52, QED 0.13
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4ccccc4c3)c3c(N)ncnc32)CC1
InChIKey: FJACEVXCICGTON-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.59, ALogP 3.73, HBA 7, HBD 1, PSA 93.17, QED 0.31
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 1 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 604.73, ALogP 3.73, HBA 8, HBD 4, PSA 167.13, QED 0.12
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: Inhibition of DENV NS2B-NS3 protease assessed as fluorescence emission using benzoyl-Nle-Lys-Arg-Arg-AMC as substrate preincubated with enzyme for 60 min followed by substrate addition and measured for 15 min by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.49, ALogP 3.6, HBA 8, HBD 1, PSA 113.51, QED 0.45
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)O
InChIKey: PKDXPHTYXBJISW-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
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: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 492.58, ALogP 5.05, HBA 8, HBD 4, PSA 135.09, QED 0.39
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 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.89, ALogP 4.17, HBA 8, HBD 2, PSA 108.52, QED 0.46
Compound (SMILES): COc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: HGTJOAXLNZFALH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (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: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 1484 nM (pChEMBL 5.829999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to recombinant human PARP1 assessed as dissociation constant by SPR assay
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 464.54, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): O=C(NC1c2ccc(Cl)cc2Oc2cccc(Cl)c21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: AYCLOTWMZJDPAK-UHFFFAOYSA-N
Target: Peroxisomal multifunctional enzyme type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51659
Assay: Inhibition of HSD17B4 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 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: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 50 mins by microplate reader 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): 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 EGF-induced phosphorylation of EGFR T790M/L858R double mutant in human NCI-H1975 cells preincubated for 120 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 443.51, ALogP 2.94, HBA 5, HBD 2, PSA 100.21, QED 0.6
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 954.7 nM (pChEMBL 6.019999980926514)
Descriptors: MW 395.46, ALogP 3.25, HBA 6, HBD 1, PSA 86.35, QED 0.69
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]-U69593 from KOR in Wistar rat brain membranes measured after 1 hr by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1049.25
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: VCKXFLSDMLZFDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR
Measurement: IC50 = 11637 nM (pChEMBL 4.929999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at P2X1 receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.92, ALogP 3.32, HBA 8, HBD 2, PSA 131.57, QED 0.34