lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CNCCCCCNc2ncccn2)cc1
InChIKey: NWTDIKXTYPSWOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by DTNB reagent based spectrophotometry analysis
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 270.38, ALogP 2.85, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)[C@H]1CCCNC1
InChIKey: CEPPOYASQJVNOB-JTQLQIEISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 271.32, ALogP 1.47, HBA 3, HBD 3, PSA 73.99, QED 0.77
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)c2)c1
InChIKey: LUYQCPFUZIYKJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.62, ALogP 6.1, HBA 6, HBD 1, PSA 75.52, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NMMRTJBOGUWCEQ-HDCKLXEVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 3073.65
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CN(C)CCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: JTELQLKFQHNTDW-IHIAKBFJSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 683.83, ALogP 4.57, HBA 7, HBD 1, PSA 115.91, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: VNGITPPJBKHBQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 433.55, ALogP 3.84, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)CCc4cn(Cc5ccc(OC(F)(F)F)cc5)nn4)s3)C2)s1
InChIKey: GMUSGZURQRIDBC-HXUWFJFHSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 16.75 nM (pChEMBL 7.78000020980835)
Descriptors: MW 699.75, ALogP 4.37, HBA 14, HBD 3, PSA 164.97, QED 0.16
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CC(O)C4)ncc3C(F)(F)F)n2)cn1
InChIKey: PDQWWZCYXKWWON-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.38, ALogP 2.33, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): CC(=O)NCCCc1ccc2ncn(-c3ccnc(N)n3)c2c1
InChIKey: NKRWOBSVOLZANB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.36, ALogP 1.47, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nccc3C)[C@H](C)C2)cn1
InChIKey: SQQCZTRSSXULOZ-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.53, ALogP 3.26, HBA 9, HBD 0, PSA 89.27, QED 0.52
Compound (SMILES): COc1ccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)cc1OC
InChIKey: WNONANCMNJODEV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 367.43, ALogP 3.2, HBA 8, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): Cc1cc(C(=O)Nc2cnn(C)c2)ccc1N(CCN1CCOCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: VVCFVYNHXZUIHF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 497, ALogP 4, HBA 6, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): O=C(c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1)N1CCCCC1
InChIKey: CNUXDQSBCWCKMN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 439.92, ALogP 5.25, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(N)c4)s3)c(Cl)ccc2s1
InChIKey: APFNHVLSKHGTGM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 441.97, ALogP 4.89, HBA 5, HBD 3, PSA 98.21, QED 0.38
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1nnc(-c2ccc(O)cc2)o1
InChIKey: LXURFDLQZCTFJP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 309.32, ALogP 3.03, HBA 5, HBD 1, PSA 79.46, QED 0.8
Compound (SMILES): O=C(Nc1cc(-c2ccn3ccnc3c2)ccn1)C1CC1
InChIKey: ZMACHESOCZBEQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 278.32, ALogP 2.74, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N(C(=O)C2CCNCC2)S(=O)(=O)CCc2ccccc2)nc1C
InChIKey: PCNKCEIZBPALAQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of 2-MeS-ADP induced P2Y12 (unknown origin) signalling expressed in CHO cells membrane incubated for 45 mins by 35S-GTPgammaS assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.61, ALogP 3.15, HBA 7, HBD 1, PSA 120.23, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCNS(=O)(=O)C(F)(F)F)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: LCBRGTYHHYDBEL-AHWVRZQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeSADP from human P2Y12 expressed in CHO cell membranes preincubated for 15 mins followed by [33P]2MeSADP addition and measured after 20 mins by microbeta scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 784.82, ALogP 1.14, HBA 11, HBD 3, PSA 201.58, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNCCC(=O)c2ccccc2)cc1
InChIKey: XLRZAKMJZKOOAW-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 prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 289.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.4, ALogP 0.84, HBA 5, HBD 3, PSA 118.36, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(F)c5)c4c3c2)cn1
InChIKey: GXCGOSVVBYIDOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.5, ALogP 2.88, HBA 8, HBD 2, PSA 100.96, QED 0.42
Compound (SMILES): Cc1nnc(N[C@H](C)c2cn(C)nc2C(F)(F)F)c2cc(N3CCOCC3)ncc12
InChIKey: LRLGRVNVGBZJTE-LLVKDONJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.43, ALogP 3.1, HBA 8, HBD 1, PSA 80.99, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(NC(=O)c4cccc(C#N)c4)c3Cl)CC2=O)CCO1
InChIKey: AWSRDDSRQUJMAJ-LCAJTWGOSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum recombinant C-terminal TEV cleavable 8his-tagged PMX by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.97, ALogP 4, HBA 5, HBD 3, PSA 118.31, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](n2cc(C(C)(C)O)nn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XFMKGCGFIYUQEH-ZZMDVGKSSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 71630 nM (pChEMBL 4.139999866485596)
Descriptors: MW 740.84, ALogP 6.04, HBA 11, HBD 3, PSA 174.21, QED 0.19
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIKey: CRFVFHLDKGRKTO-IPIHTMMZSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 596.78, ALogP 4.32, HBA 6, HBD 2, PSA 93.8, QED 0.38
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)ccc4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HAJNSHBARAMYBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 638.7, ALogP 4.99, HBA 10, HBD 1, PSA 111.05, QED 0.2
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NCC(F)(F)F)n2)[nH]c(C)c1C(C)=O
InChIKey: JXNLBIYDIOVKCT-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.5, ALogP 2.67, HBA 6, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIKey: LGCXIMFLTYSQET-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.29, ALogP 5.68, HBA 4, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
InChIKey: URNMGEJXPZLHRK-MHZLTWQESA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 548.61, ALogP 6, HBA 6, HBD 0, PSA 68.84, QED 0.28
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: HNVNBKKQFOEZNH-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.3, ALogP 3.24, HBA 6, HBD 2, PSA 106.68, QED 0.29
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3cc(NC(=O)C[C@H](N)C(=O)O)ccc3[nH]1)n2Cc1ccccc1
InChIKey: YBNRNNBTDHTLSY-AWEZNQCLSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).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, MA, 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).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 534.56, ALogP 1.24, HBA 10, HBD 5, PSA 193.78, QED 0.19
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)NN)cc1
InChIKey: WLABPBMATIKXEU-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 453.54, ALogP 3.65, HBA 5, HBD 3, PSA 93.45, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCCOc2ccc(C(=O)Nc3ccccc3N)cc2)o1
InChIKey: ZNVPCIUEQCSSIG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 483.53, ALogP 4.28, HBA 9, HBD 3, PSA 147.11, QED 0.22
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#CC4CC4)cc13)CCCC2
InChIKey: ZPQLOIBNJAOMDO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 328.42, ALogP 3.85, HBA 3, HBD 2, PSA 67.59, QED 0.62
Compound (SMILES): COC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: QLYONPOQLPNCMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 533.51, ALogP 4.91, HBA 8, HBD 0, PSA 91.9, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])N1CCC[C@H]1c1ncc(-c2ccccc2)s1
InChIKey: IXFSXRIIHRAKFQ-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 12.36 nM (pChEMBL 7.909999847412109)
Descriptors: MW 394.46, ALogP 5.09, HBA 5, HBD 1, PSA 88.37, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: QGOGFCJCLFWXST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 535.57, ALogP 5.48, HBA 4, HBD 3, PSA 90.12, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: FIGIGAPAECZNNL-NLXJDERGSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) measured after 90 mins by measuring fluorescence intensity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1032.78
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: GPCAFSOAVIHODN-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 472.52, ALogP 1.04, HBA 7, HBD 1, PSA 119.08, QED 0.47
Compound (SMILES): CCCCN(CCCc1cccc2ccccc12)CCC1CCCCCC1
InChIKey: HAKXZSGXOKOWJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 365.61, ALogP 7.24, HBA 1, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): CC(C)C(=O)N[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZWGUEJFVRGUTSD-PLAGJLMLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 233.26, ALogP -1.41, HBA 5, HBD 4, PSA 99.02, QED 0.47
Compound (SMILES): Cc1c(C(C#N)c2cc(F)cc(Cl)c2)nc(SC(C)C)[nH]c1=O
InChIKey: YPFLHVUKBBULCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 351.83, ALogP 4.03, HBA 4, HBD 1, PSA 69.54, QED 0.67
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIKey: AUAVVJVUZIVRMU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccccc5)CC4)C3)c2cc1OC
InChIKey: ZVHMLPIQFOBSEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 433.56, ALogP 3.3, HBA 7, HBD 0, PSA 53.96, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(Nc3ccccc3)n2)cc1
InChIKey: IHHMGOHBQQDXBP-AFUMVMLFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5824 nM (pChEMBL 5.239999771118164)
Descriptors: MW 494.97, ALogP 4.11, HBA 9, HBD 4, PSA 147.28, QED 0.21
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)C2CCCCC2)C(=O)O)c1
InChIKey: VKFRLXHEIUAYBJ-DGPALRBDSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 670.78, ALogP 5.29, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): C[C@H](F)Cn1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: AQXBTRKLRVCCRH-HNNXBMFYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.55, ALogP 3.32, HBA 9, HBD 2, PSA 92.9, QED 0.57
Compound (SMILES): Nc1ccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cn1
InChIKey: MBIXOXMOHXFUFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 388.35, ALogP 5.12, HBA 4, HBD 3, PSA 89.27, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(-c3ccc(CN4CCC(C(=O)[O-])CC4)cc3)nn2)cc1.[Na+]
InChIKey: QPZMMWDVXJUAOV-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 4.53, HBA 5, HBD 1, PSA 71.25, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@@H](F)Cl
InChIKey: AZMUHUYPUWGKJR-ULFGMLNVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli using Ac-Abu-Tle-Leu-Gln-MCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured for 6 hrs by multimode plate reader analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.93, ALogP 1.98, HBA 4, HBD 4, PSA 123.4, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIKey: FCDZYLKQOXGNEL-MPGHIAIKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 507.51, ALogP 3.14, HBA 5, HBD 4, PSA 136.11, QED 0.41
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
InChIKey: WZWPXFAWWMKVDE-TWDLTGNASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 526.56, ALogP 4.96, HBA 6, HBD 1, PSA 98.35, QED 0.37
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CNCCO1)S(=O)(=O)c1ccc(O)cc1
InChIKey: OAJJQUXVBXUGAR-RBZQAINGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 505.64, ALogP 1.12, HBA 7, HBD 4, PSA 128.2, QED 0.36
Compound (SMILES): Cc1ccncc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: HTSFEBLPAVVYOA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.42, ALogP 2.51, HBA 6, HBD 1, PSA 115.73, QED 0.72
Compound (SMILES): COC1CCN(c2nc(-c3cnc(N)nc3)cn(Cc3ccc(C(=O)NO)cc3)c2=O)CC1
InChIKey: QCMJFHSWNXRNMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.49, ALogP 1.06, HBA 10, HBD 3, PSA 148.49, QED 0.37
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Cl)cc1C
InChIKey: WPLVLZLUWOAOTK-KCDGJHONSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 484.04, ALogP 5.45, HBA 3, HBD 3, PSA 87.3, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(C)c2)cc1
InChIKey: HFEGHARUVSNNLM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 535.04, ALogP 5.47, HBA 5, HBD 2, PSA 90.98, QED 0.37
Compound (SMILES): CN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Br)c1)CC3
InChIKey: HKVGNSIAARSCKF-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.28, ALogP 2.8, HBA 4, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): COC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KWJLSFDBLXMCOF-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1005.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-ZILBRCNQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 2918.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): CN[C@H](C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(F)cc2c1=O)c1cccc(-c2ccccc2)c1)[C@@H](C)O
InChIKey: SABQLCWKFOYIEK-OGPKSRJFSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 580.06, ALogP 3.19, HBA 7, HBD 4, PSA 125.35, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: SNKFFCBZYFGCQN-ARBMFGAVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of KDM1A (unknown origin) by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 718.62, ALogP 3.33, HBA 14, HBD 9, PSA 278.04, QED 0.06
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XYJHOOBOWOGYAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 626.56, ALogP 7.58, HBA 6, HBD 4, PSA 104.1, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: NCCKAQHBDSCCBR-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.56, ALogP 3.89, HBA 9, HBD 1, PSA 119.01, QED 0.53
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccccc3)CC2)s1
InChIKey: AGGGEMZOONSLOS-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.48, ALogP 1.86, HBA 6, HBD 2, PSA 77.57, QED 0.81
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3ccc(F)c(CO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: GPDFHVBUYJCXID-WATLYSKOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 483.63, ALogP 4.02, HBA 5, HBD 2, PSA 65.04, QED 0.62
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: RTVQLAGHMGMPSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 459.43, ALogP 3.59, HBA 6, HBD 0, PSA 49.64, QED 0.66
Compound (SMILES): CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cccc(C#N)c1
InChIKey: JWLQHYGZYCOGIH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 639.11, ALogP 5.8, HBA 10, HBD 3, PSA 138.98, QED 0.16
Compound (SMILES): FC1(F)CCN(c2nc3ccccc3c3c2ccn3Cc2ccccc2)CC1
InChIKey: WNPRIGRJTAJNIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.44, ALogP 5.47, HBA 3, HBD 0, PSA 21.06, QED 0.47
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(C)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: WBWKDFWXIROZHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.56, ALogP 5.15, HBA 5, HBD 1, PSA 58.36, QED 0.42
Compound (SMILES): CC(COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: ZPVDTDPKQSCYAJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 0.802 nM (pChEMBL 9.100000381469727)
Descriptors: MW 536.43, ALogP 2.48, HBA 8, HBD 2, PSA 112.68, QED 0.41
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccn1
InChIKey: ZJHNJGXBWZRDHF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.27, ALogP 4.32, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CCc1c(-c2csc(Cc3ccc(N)cc3)n2)[nH]c(C)c1C(C)=O
InChIKey: YNJRGOIUWUYZCD-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 4.38, HBA 4, HBD 2, PSA 71.77, QED 0.53
Compound (SMILES): COc1cccc2c1Sc1ccc(F)cc1C=C2OP(=O)([O-])OC1=Cc2cc(F)ccc2Sc2c(OC)cccc21.[Na+]
InChIKey: NKRFZYNSJZDDSK-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 610.6, ALogP 8.74, HBA 7, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1)n1sc2cc(F)ccc2c1=O
InChIKey: ILRVWLNMGUFCNJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 288.3, ALogP 3.28, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCCC1.[I-]
InChIKey: LWXUOTSNAAEFIE-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 308.45, ALogP 4.48, HBA 1, HBD 0, PSA 9.23, QED 0.56
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1cnco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: OOWIYZOIKWPXEB-RBQQCVMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.57, ALogP 6, HBA 5, HBD 1, PSA 88.33, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)nc2n1C1CCCC1
InChIKey: XJKTXWSMMWPNTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.7, ALogP 5.66, HBA 10, HBD 1, PSA 105.73, QED 0.27
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: ZDTPYTQTNPTXLT-LICLKQGHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 280.28, ALogP 2.69, HBA 4, HBD 1, PSA 69.97, QED 0.4
Compound (SMILES): CC1CC(NS(=O)(=O)N(C)C)C2COC3CCC(CC3)c3cccc(c3)OCCOC(=O)N12
InChIKey: AHKAUACERUFWPY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 481.62, ALogP 2.49, HBA 6, HBD 1, PSA 97.41, QED 0.71
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cccc(C4=CCCC4)c3nc21
InChIKey: SYLSYSWIXYFDKL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 413.48, ALogP 4.14, HBA 6, HBD 3, PSA 120.05, QED 0.47
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCC(=O)O)c2)C1
InChIKey: VFDKHTUJTYFRFG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.33, ALogP 2.93, HBA 4, HBD 2, PSA 86.71, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3cccnc3)C2)cc1
InChIKey: KGPSRSLXKNFYDP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 521.42, ALogP 6.18, HBA 5, HBD 1, PSA 83.89, QED 0.44
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccc(CNC(C)=O)cc2)nc1
InChIKey: YAOGWCTZUZTXLI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 356.43, ALogP 1.37, HBA 6, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCSCC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: DERVFFNNOXOGKL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 569.56, ALogP 7.48, HBA 6, HBD 1, PSA 58.87, QED 0.25
Compound (SMILES): COc1ccccc1/N=N/C(=O)COc1ccc(Cl)cc1C
InChIKey: DCOBSIIMJFMODM-VHEBQXMUSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 318.76, ALogP 4.35, HBA 4, HBD 0, PSA 60.25, QED 0.77
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@@H]3CC[C@@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIKey: VGAOCRUUELSAOE-JFIYKMOQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.52, ALogP 1.67, HBA 10, HBD 2, PSA 136.91, QED 0.51
Compound (SMILES): FC1(F)CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)C1
InChIKey: MQONALBXKCWFCX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.51, ALogP 4.89, HBA 8, HBD 1, PSA 77.33, QED 0.53
Compound (SMILES): CCC(CN)=C1CN(c2nc(Oc3cnc(CO)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1
InChIKey: ZGHWWPGECGKSBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 464.51, ALogP 2.85, HBA 9, HBD 4, PSA 138.1, QED 0.3
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)Nc3ccc(OC)cc3)ccc2c1
InChIKey: KDXSNTRMMVKZHK-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 522.56, ALogP 2.73, HBA 7, HBD 7, PSA 187.89, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CCc2ccc(-n3[se]c4ccccc4c3=O)cc2)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: KLMJFEMZWAEQQR-XOLUTNMGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 424 residues) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 1449.59
Compound (SMILES): Cc1cccc(-c2onc3ccc(/C=C/C(=O)O)cc23)c1
InChIKey: WMRZQTYUUQFREP-SOFGYWHQSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.3, ALogP 3.9, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(C5=CCCC5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: NNNZPDQGBPTKOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 559.11, ALogP 4.5, HBA 8, HBD 2, PSA 102.2, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cc(F)cc(F)c2C(=O)O)cc1
InChIKey: QRBAKDKCBMOLDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 389.44, ALogP 5.82, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): N#Cc1ccc(CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: UGPPOUPJDHVVPD-UQEZQTQMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 482.5, ALogP -0.8, HBA 12, HBD 5, PSA 209.66, QED 0.25