lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KBEPQKOWCMPZJA-AREMUKBSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 573.08, ALogP 4.49, HBA 4, HBD 2, PSA 129.58, QED 0.27
Compound (SMILES): COc1ccc(-c2sc(NC(=O)Cc3ccccc3)nc2C)cc1NS(=O)(=O)c1cccnc1
InChIKey: DWZYLWLRICQPEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 4.5, HBA 7, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCCN(C)C)CC2)n1
InChIKey: CIOFIDUZXICWTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 593.73, ALogP 2.7, HBA 12, HBD 0, PSA 87.91, QED 0.36
Compound (SMILES): O=C(Nc1cc(F)cc2cccnc12)c1cnc(NCCN2CCCC2)cn1
InChIKey: GYCXXEZMLXHNAI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.43, ALogP 2.92, HBA 6, HBD 2, PSA 83.04, QED 0.68
Compound (SMILES): Cc1ccc([C@@H]2CC(=O)N(C[C@]3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)C2)cc1
InChIKey: QEOPNYRWUYSORT-UEXRZGERSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 494.72, ALogP 5.44, HBA 3, HBD 1, PSA 60.85, QED 0.57
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1c1ccccc1O
InChIKey: DQBXLGTZQDEUJV-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 358.51, ALogP 3.56, HBA 4, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2cc(Cl)ccc2F)[C@H]1c1cccc(Cl)c1Cl
InChIKey: GVPGYQYFZIEHJU-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 636.98, ALogP 6.89, HBA 5, HBD 4, PSA 113.68, QED 0.21
Compound (SMILES): Cc1c2ccc(N(C)c3nc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)cc4)nc4ccsc34)cc2nn1C
InChIKey: VPZDQYJIRRLJFC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.66, ALogP 6.04, HBA 9, HBD 3, PSA 130.64, QED 0.23
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Nc2ccccc21
InChIKey: VICKKLRFZVQNEX-QPEQYQDCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.26, ALogP 2.75, HBA 4, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Cc1cccnc1N(C(=O)c1ccc(-n2nnc3cccnc32)cc1)[C@@H]1CCCNC1
InChIKey: NDVFTEMEYXHHJM-LJQANCHMSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 413.49, ALogP 2.92, HBA 7, HBD 1, PSA 88.83, QED 0.55
Compound (SMILES): O=C(CCN1CCCC1)c1ccc2c(c1)OCCO2
InChIKey: JJFFREWUPISMAD-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.32, ALogP 2.13, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccc2[nH]c(Oc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: OXBFVWIKSOCKNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 324.38, ALogP 3.65, HBA 3, HBD 2, PSA 63.35, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(O)cccc21)C1CCCCC1
InChIKey: PDXPGFKIBOLVGG-HXGJMTJLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPI-biotin from human XIAP BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21-Gold(DE3) pLysS cells preincubated for 6 hrs followed by AVPI-biotin addition for 2 hrs by DELFIA
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.61, ALogP 2.16, HBA 5, HBD 4, PSA 110.77, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc4ccc(=O)oc4c3)cc2)cc1
InChIKey: FDOUPFFXEZTOHZ-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 524.6, ALogP 3.17, HBA 8, HBD 3, PSA 127.1, QED 0.19
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnnc3-c3ccccn3)cc2)o1
InChIKey: LNUMBBAWWDNRFS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 355.31, ALogP 2.77, HBA 8, HBD 0, PSA 95.41, QED 0.54
Compound (SMILES): C[C@@H](Nc1ccc(-c2ccc3oc(=O)[nH]c3c2)cn1)c1ccc(F)cc1
InChIKey: HJAOXMFXYNRTNQ-GFCCVEGCSA-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 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 349.37, ALogP 4.5, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): CN(C)CCCOc1ccc(CNc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: HJAQECLFNGVXIS-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 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 444.5, ALogP 6.44, HBA 4, HBD 1, PSA 33.73, QED 0.36
Compound (SMILES): CC1=NNC(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FBWCDZDPENGCFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 281.3, ALogP -0.39, HBA 6, HBD 3, PSA 126.01, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(C#N)CC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: GMYBDMULNZTVIP-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.45, ALogP 2.86, HBA 7, HBD 1, PSA 90.72, QED 0.77
Compound (SMILES): CCC(CC)NCc1nnc(-c2ccc(Nc3ncc4c(n3)N(C3CCCC3)[C@H](CC)C(=O)N4C)c(OC)c2)o1
InChIKey: UEBLZSXSCDJPDA-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 548.69, ALogP 5.06, HBA 10, HBD 2, PSA 121.54, QED 0.34
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: NFWMGIZEIWCMQL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.54, ALogP 3.33, HBA 6, HBD 1, PSA 94.17, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)CN(Cc1ccc2ccccc2c1)CC(C)C
InChIKey: ULIOAMNTKXKLNZ-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.5, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): COC(=O)c1ccc(-n2nc3c(c2NC(=O)c2cccc4ccccc24)CSC3)cc1
InChIKey: LKWJYGQVGNICBG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 4.81, HBA 6, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): CCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: TXXAHZQJZKGCET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 464.61, ALogP 5.26, HBA 5, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@@](C)(c4ccc(Cl)cn4)N3)cc21)C(C)(C)C
InChIKey: SCDNTMGYUCWJQI-VERVWZFWSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.92, ALogP 3.78, HBA 5, HBD 2, PSA 92.14, QED 0.67
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](CO)CC2)s1
InChIKey: WZSKFKHHDZSIGR-OKILXGFUSA-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 489.99, ALogP 4.15, HBA 9, HBD 2, PSA 119.35, QED 0.47
Compound (SMILES): COc1ccc2c(c1)[C@H](CCNC(=O)C[C@@H](C1=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(=O)N2
InChIKey: NBOQESPYXLVXRR-QSDUQCIYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 721.16, ALogP 5.23, HBA 11, HBD 4, PSA 178.95, QED 0.2
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2O
InChIKey: ZEACOKJOQLAYTD-NOYMGPGASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.27, ALogP 0.74, HBA 8, HBD 7, PSA 150.84, QED 0.38
Compound (SMILES): Cc1noc(C)c1COc1cc(Cl)ccc1C(=O)NCCc1ccccc1
InChIKey: VXXJUIPKLURQMX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.86, ALogP 4.5, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIKey: HWORCFMDMYIFMQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 24730 nM (pChEMBL 4.610000133514404)
Descriptors: MW 392.23, ALogP 6.31, HBA 2, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(NC(C)=O)cc1
InChIKey: CGLOGXGDGPMEGS-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 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.53, ALogP 2.04, HBA 8, HBD 2, PSA 119.6, QED 0.46
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CC2CC(C1)O2
InChIKey: PDQUSBZVUNUKFR-LMWSTFAQSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.46, ALogP 4.65, HBA 7, HBD 1, PSA 72.4, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)CC(C)(C)C)c(O)ccc12
InChIKey: JXVIFRRDFWNRDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 289.33, ALogP 3.18, HBA 4, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C)c(F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: XPVAPOBXNPDLHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 580.06, ALogP 7.04, HBA 7, HBD 2, PSA 97.84, QED 0.19
Compound (SMILES): C[C@H]1CN(C(=O)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: TZJCAGSJIMIXFS-HJYWNDIWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to full length BTK (unknown origin) assessed as dissociation constant measured at 37 degree C by TR-FRET assay
Measurement: Kd = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 892.97, ALogP 3.42, HBA 14, HBD 3, PSA 212.38, QED 0.19
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(C(C)=O)CC3)CC4)nc2N1C1CCCCC1
InChIKey: YXXGXTGIMJQZFA-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 604.76, ALogP 3.18, HBA 9, HBD 1, PSA 114.45, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: QJKZNXLMNQUKGA-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 438.42, ALogP 1.93, HBA 9, HBD 3, PSA 143.91, QED 0.5
Compound (SMILES): CN(Cc1ccccn1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: QSGXWUVUDCSFIZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 345.41, ALogP 3.15, HBA 5, HBD 2, PSA 77.93, QED 0.58
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc3cnccc3c2)c(OC)c1
InChIKey: JPARSZXXIGDWIS-GQCTYLIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 83.56 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.36, ALogP 3.85, HBA 5, HBD 1, PSA 68.65, QED 0.57
Compound (SMILES): CCCCCCCCCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(=O)O
InChIKey: ZNUFCVFEZWEKRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 398.5, ALogP 5.81, HBA 3, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): CC1=NN(C(=O)CNc2ncnc3sc4c(c23)CCCC4)C(C)(O)C1
InChIKey: TWBAIIDDFLEGPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 359.46, ALogP 2.3, HBA 7, HBD 2, PSA 90.71, QED 0.88
Compound (SMILES): CC(C)=CCC/C(C)=C/C(C)(C)NCCNC1C2CC3CC(C2)CC1C3
InChIKey: JANUHVZDGGWLEB-FBMGVBCBSA-N
Target: Undecaprenyl-diphosphatase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60932
Assay: Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 mins followed by FPP addition and measured after 60 mins by malachite green based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 358.61, ALogP 5.46, HBA 2, HBD 2, PSA 24.06, QED 0.42
Compound (SMILES): CC1CCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1
InChIKey: YTWGAXWLMUJKAA-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.45, ALogP 3.3, HBA 5, HBD 2, PSA 78.84, QED 0.57
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2nccs2)cc1
InChIKey: KJJHAYNANYPNEE-ABYGYWHVSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 775.84, ALogP 5.9, HBA 8, HBD 3, PSA 160.45, QED 0.16
Compound (SMILES): C#CCOc1ccc(CCN(CC#C)Cc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: PDHFTLXREXGLIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.37
Compound (SMILES): CN(C)[C@@H](CNC(=O)N[C@H](c1ccccc1)C1CC1)Cc1ccc(O)cc1
InChIKey: XXEHPANALJTLPJ-TZIWHRDSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.49, ALogP 3.32, HBA 3, HBD 3, PSA 64.6, QED 0.67
Compound (SMILES): CC(=O)N1CCc2ccccc2C1c1ccccc1
InChIKey: LUHLGZYZIWAHDY-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 3.18, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3cccnc3)nc21
InChIKey: IUTJBPVIANHHQL-UHFFFAOYSA-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 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.44, ALogP 2.08, HBA 8, HBD 3, PSA 106.57, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CCCN1Cc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: SNVMMQIXQWGHRK-XMMPIXPASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 451.53, ALogP 4.44, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): COc1cccnc1N1CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: BSQJXUKPWMUTBT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 368.51, ALogP 3.45, HBA 6, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): COc1cc2c(C(=O)NCc3ccccc3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: SGBVOAWDTFGKAV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 4, HBA 6, HBD 1, PSA 72.8, QED 0.45
Compound (SMILES): C[C@]1(c2ccc(C#N)cc2F)Oc2cccc(N3CCN(Cc4nc5c(Cl)cc(C(=O)O)cc5n4C[C@@H]4CCO4)[C@H]4CC[C@H]43)c2O1
InChIKey: HFOURHFWKOLDIJ-NAOALNEBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP accumulation by HTRF method
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 644.1, ALogP 5.68, HBA 9, HBD 1, PSA 113.08, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1cccnc1
InChIKey: IVBYCKTVNBDWQD-ROUUACIJSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.45, ALogP 2.43, HBA 8, HBD 4, PSA 140.42, QED 0.35
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: YQHIJJGKUAVQNL-BQYQJAHWSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 751.81, ALogP 2.55, HBA 15, HBD 5, PSA 258.01, QED 0.07
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)c1ccccc1
InChIKey: JFFNMSINEFWPKX-CQSZACIVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.42, ALogP 4.29, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc(F)cc1
InChIKey: UWPCLFZYINYOET-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.32, ALogP 3.34, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): NC(=O)c1nc(-c2cccc3[nH]ncc23)nc2c1[nH]c(=O)n2CCc1ccc(Cl)c(Cl)c1
InChIKey: RVZJHKWBLHBCRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 468.3, ALogP 3.31, HBA 6, HBD 3, PSA 135.34, QED 0.36
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(C(=O)N(C)C)n3cccc3c2=O)C2(CCCC2)C1
InChIKey: DYSNVMJRRCSMBZ-RCRUUEGKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 524.71, ALogP 3.93, HBA 6, HBD 1, PSA 87.26, QED 0.62
Compound (SMILES): CC(=O)OC(C)(C)Cn1nc2c3cc(ccc31)Nc1nccc(n1)-n1cc(c(C)n1)CN(C)CCOCCNC2=O
InChIKey: AWVHNOKPYUNXOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 561.65, ALogP 2.6, HBA 12, HBD 2, PSA 141.32, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(N)=O
InChIKey: LWLYPXKKRXVOAO-QPSCCSFWSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 370.49, ALogP -0.27, HBA 5, HBD 4, PSA 138.75, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: KHYVMZMSUZJVMR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 1.32, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2nn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIKey: KJZLXRDQFIGQJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@@H]1C(=O)Oc1cccc(-c2ccc3c(c2)OCO3)c1
InChIKey: HECOJMYJBUNGJH-XHPANXIASA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 552.58, ALogP 5.9, HBA 7, HBD 1, PSA 100.52, QED 0.21
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XMKKVQMFKVTCQA-INIZCTEOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 2.83, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(Nc4nccc(N5CCN(C(=O)c6ccccc6)CC5)n4)cc3)nc12
InChIKey: NTRRZNOFZCFGGT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.58, ALogP 3.82, HBA 7, HBD 3, PSA 133.13, QED 0.31
Compound (SMILES): O=P([O-])([O-])CP(=O)([O-])C[C@@H](O)[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: VHQWELAARPRKLU-POAMGNLISA-K
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant CD73 (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.35, ALogP 0.48, HBA 9, HBD 6, PSA 195.46, QED 0.25
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C(/C)c1ccc[nH]1
InChIKey: JEYNWVMZLGKQHY-GDNBJRDFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 309.33, ALogP 2.91, HBA 3, HBD 2, PSA 85.76, QED 0.85
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Br)cc1Br
InChIKey: YQRUUGJZXFYMPB-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 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 510.21, ALogP 5.26, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): N#Cc1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCC4)cc3)cc2)cc1
InChIKey: SVSJVKYMENRYOQ-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.55, ALogP 5.83, HBA 5, HBD 1, PSA 57.52, QED 0.41
Compound (SMILES): Cc1cccc(N2CC3(CC2=O)CN(CCCc2ccccc2)C3)c1
InChIKey: SBFVPKKKWUQRHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.46, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)c(OC)c1
InChIKey: FFKXSSIFWVPRCO-ONEGZZNKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 241.29, ALogP 3.27, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): CC(C)(Cc1ccccc1)C1=Cc2ccccc2C2=NCCN12
InChIKey: NQILQDMMFJDZNW-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1039 to 1401 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by NMR analysis
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.42, ALogP 4.37, HBA 2, HBD 0, PSA 15.6, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3Nc3ccccc3)CC2)cc1
InChIKey: BMBYYDLZXZWWND-FGZHOGPDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.5, ALogP 3.44, HBA 4, HBD 3, PSA 64.6, QED 0.66
Compound (SMILES): CC(=O)N1CC2(CCC2)c2ccccc21
InChIKey: FNFUQIBJRUSWLH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 201.27, ALogP 2.47, HBA 1, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccccc3[N+](=O)[O-])C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: XLUDZYWMVYQLKO-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.47, ALogP 3.41, HBA 8, HBD 1, PSA 121.29, QED 0.24
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC
InChIKey: HRKJFKJZUNJKNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 405.46, ALogP 3.19, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4Cc5ccccc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: TWKICSUJFIAZSO-CMCWBKRRSA-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 475.51, ALogP 0.32, HBA 10, HBD 4, PSA 153.34, QED 0.33
Compound (SMILES): COc1cccc(CNCc2ccccc2)c1OCc1ccccc1
InChIKey: FTKXFFSISLDQRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.43, ALogP 4.56, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: XAUKDDJNZOTOBX-DNVCBOLYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.78, ALogP 3.65, HBA 6, HBD 2, PSA 109.08, QED 0.55
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: LPZBOHUHUQVYMM-NHCUHLMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.6, ALogP 5.41, HBA 4, HBD 0, PSA 59.08, QED 0.48
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NC3CCN(CCc4ccccc4)CC3)c2)o1
InChIKey: ZTYNMHFEHJSMRU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 2, PSA 97.8, QED 0.57
Compound (SMILES): Cc1cc(Cl)cc2c1C(O)(c1ccccc1)CCO2
InChIKey: COBUXNGJSWVLMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd = 367000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 274.75, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): O=C(Nc1cccc(OP(=O)(O)O)c1)c1ccc(NCc2ccc(F)cc2)c(Cc2ccccc2)c1
InChIKey: LVGDJXKNLBPMGB-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 506.47, ALogP 5.75, HBA 4, HBD 4, PSA 107.89, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: JHYMZJKRDFVXDT-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.43, ALogP 2.72, HBA 10, HBD 3, PSA 139.73, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc(C(F)(F)F)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: SXULHRZVOJNSLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 552.56, ALogP 3.08, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): FC(F)(F)c1nc(-c2ccc(CCN3CCC(Nc4nc5ncccc5[nH]4)CC3)cc2)no1
InChIKey: GRRWQTGWNXUVBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO K1 cells measured after 4 min by QPatch assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.46, ALogP 4.15, HBA 7, HBD 2, PSA 95.76, QED 0.45
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)oc2c1
InChIKey: GAVCZEGIFVHAMI-HKOYGPOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 512.37, ALogP 3.18, HBA 7, HBD 1, PSA 112.65, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1ccc(C)c2oc3ccccc3c(=O)c12
InChIKey: AZGLNCIQWXGXHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.45, ALogP 4.4, HBA 4, HBD 1, PSA 45.48, QED 0.51
Compound (SMILES): CC1(N)CCN(c2cnc3c(Oc4ccnc(N)c4Cl)n[nH]c3n2)CC1
InChIKey: MIEIROOAGIGGIS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.84, ALogP 2.09, HBA 8, HBD 3, PSA 131.86, QED 0.63
Compound (SMILES): CN(C)CCn1ncc2cc(Nc3ncc([N+](=O)[O-])c(-c4cn(C)c5ccccc45)n3)cc(Cl)c21
InChIKey: SAZBPQAIROTFIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.96, ALogP 4.85, HBA 9, HBD 1, PSA 106.94, QED 0.26
Compound (SMILES): COCC1CCCN1C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: RXIZECCMXRKMFO-UEWDXFNNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 535.9, ALogP 5.84, HBA 4, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)-c1c(Cc3ccccc3C)c3ccc(OC)c(OC)c3c[n+]1CC2.[Br-]
InChIKey: QMQDXHZVCDMJGP-UHFFFAOYSA-M
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 14240 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.56, ALogP 5.28, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=c1[nH]cnc2cc(N3CCCC3)c(Br)cc12
InChIKey: WOPLAHVIYNNEHC-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 294.15, ALogP 2.29, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(C3CCCC3)n2)cc1
InChIKey: POBPESVMLCLASZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 3425 nM (pChEMBL 5.460000038146973)
Descriptors: MW 445.31, ALogP 6.07, HBA 6, HBD 2, PSA 97.23, QED 0.48
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2)n(-c2cccc(C(=O)NCCCCn3nccn3)c2)n1
InChIKey: URMOEUMTLANRDL-UHFFFAOYSA-N
Target: Myoferlin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZM1
Assay: Binding affinity to MYOF C2D (unknown origin) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 1, PSA 99.75, QED 0.38
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CC4C=CC3C4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: VXXRIMOGTGNQNP-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 = 7.68 nM (pChEMBL 8.119999885559082)
Descriptors: MW 454.53, ALogP 2.57, HBA 7, HBD 2, PSA 92.8, QED 0.42
Compound (SMILES): O=C(CCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: MSOAUNDBJPEZPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 282.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 317.35, ALogP 2.14, HBA 5, HBD 3, PSA 104.46, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(O)cc3)c2)cc1
InChIKey: NCQIXHZAOSUMFR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.37, ALogP 2.5, HBA 5, HBD 4, PSA 111.55, QED 0.41