lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)on1
InChIKey: PJSOHQYOAVQLMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinase Beta (B), Vps34 (C), PI 4-Kinase Beta (D): The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Switzerland. L-alpha-phosphatidylinositol (PI, liver, bovine) was obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274), phosphatidylinositol-4,5-bisphosphate (PIP(4,5)2) was obtained from Avanti Polar Lipid (Cat. No. 840046X). L-α-phosphatidylserine (PS) was obtained from Avanti Polar Lipid (Cat. No. 840032C), n-octylglucoside from Avanti Polar Lipid (Cat. No. 10634425001). Luminescence is a well established readout to determine ATP concentrations and can thus be used to follow the activity of many kinases regardless of their substrate. The Kinase Glo Luminescent Kinase Assay (Promega, Madison, Wis., USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.50 nL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-α-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under a nitrogen beam. It was then resuspended in 3% OctylGlucoside (1-O-n-octyl-beta-D-glucopyranoside) by vortexing and stored at 4° C. 5 μl of a mix of PI/OctylGlucoside with the PI 3-kinase alpha and PI 3-kinase beta subtypes, or Vps34 or PI 4-kinase beta were added. Kinase reactions were started by the addition of 5 μl of an ATP-mix containing in a final volume 10 μl 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 μM ATP at room temperature. Reactions were stopped with 10 μl of KinaseGlo and plates were read 10 mins later in a Synergy2 reader using an integration time of 0.1 seconds per well. 2.5 μM of NVP-BGT226 (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was added to the assay plates to generate the 100% inhibition of the kinase reaction, and the 0% inhibition was given by the solvent vehicle (90% DMSO in water). (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was used as a reference compound and included in all assay plates in the form of 16 dilution points in duplicate.IC50 values of the percentage inhibition of each compound at 8 concentrations (10, 3.0, 1.0, 0.3, 0.1, 0.030, 0.010 and 0.003 μM) n=2 were derived by fitting a sigmoidal dose-response curve to a plot of assay readout over inhibitor concentration as described. All fits were performed with the program XLfit4 (ID Business Solutions, Guildford, UK).
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.5, ALogP 2.65, HBA 7, HBD 3, PSA 131.34, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc2cc(Br)ccc2oc1=O
InChIKey: JUGMWOUWMGUQQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 317.1 nM (pChEMBL 6.5)
Descriptors: MW 304.12, ALogP 1.2, HBA 4, HBD 1, PSA 90.37, QED 0.8
Compound (SMILES): CNC(=O)C(C1CCOC1)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: DNDOVJOKEDNARH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.6, ALogP 3.12, HBA 5, HBD 1, PSA 80.64, QED 0.53
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)c(C(=O)OC)c2)c1=O
InChIKey: SJNPCVKXNHSFLS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccc(OC)cc4)sc3c2)c(OC)c1C
InChIKey: NNSKHOBWYYGACP-QWAKEFERSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3-SH2 domain (127 to 722 residues) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 53.04 nM (pChEMBL 7.28000020980835)
Descriptors: MW 607.8, ALogP 7.41, HBA 8, HBD 2, PSA 98.78, QED 0.15
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCN5C(=O)c6ccccc6C5=O)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ISSUHNSOTDYFAQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 cells assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 758.78, ALogP 5.37, HBA 13, HBD 0, PSA 161.52, QED 0.06
Compound (SMILES): CN1CCN(NC(=O)c2cccc(C(=O)NO)c2)CC1
InChIKey: LLAPOEIECXFUIX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Z-Lys(Ac)-AMC as substrate by fluorimetric method
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.31, ALogP -0.3, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccco1
InChIKey: MZDWSPIRGJHBII-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 350.45, ALogP 1.93, HBA 5, HBD 4, PSA 131.56, QED 0.36
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3ccc(Cl)cc3F)ccc2O1
InChIKey: CHEQOKITZUZASI-XXIDSNJLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.96, ALogP 6.49, HBA 4, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): COc1cnc(Nc2ccc(N3CCN(C)CC3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: CJLNZTBMZGIQQO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 459.48, ALogP 4.14, HBA 8, HBD 2, PSA 78.44, QED 0.57
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCC(OC)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DEJDODIYNAEWHY-OYJHBXMHSA-N
Target: Proteasome subunit alpha type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25786
Assay: Inhibition of caspase-like activity of human proteasome beta-1c subunit using SUC-LLE-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: ZRFMDXMQBRKKOA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 325.37, ALogP 1.86, HBA 4, HBD 3, PSA 95.66, QED 0.59
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CLJQOLGEHRHPMG-JSPCEGANSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 704.88, ALogP 1.52, HBA 9, HBD 8, PSA 227.87, QED 0.07
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(-c4cnn(CCN(C)C)c4)n3c2)o1
InChIKey: OMAJOUIXIRWQLC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 564.7, ALogP 4.77, HBA 11, HBD 0, PSA 98.34, QED 0.25
Compound (SMILES): CC1(CC(CO)C(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: LHKXLEZLEFHFJV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS 1) containing hADAMTS-5 (1 ng/μL, affinity purified, followed by overnight digestion of 6His tag by thrombin and dialysis) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at 37° C. (Excitation 485 nm, emission 530).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.3, ALogP 1.24, HBA 5, HBD 3, PSA 101.98, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): CCCCCCCOCCNC(=O)[C@H](CCCCN)NCc1ccccc1
InChIKey: RGOCYZSLRLXFAR-NRFANRHFSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 <= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.57, ALogP 3.38, HBA 4, HBD 3, PSA 76.38, QED 0.36
Compound (SMILES): COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1
InChIKey: DZRKMUUJUQIHKM-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 392.48, ALogP 3.98, HBA 7, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: BZSVTKUPURTAKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 412.43, ALogP 3.1, HBA 7, HBD 1, PSA 124.2, QED 0.51
Compound (SMILES): CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O
InChIKey: IYSSQVBXXUIIGE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as increase in cAMP production incubated at 37 degreeC by fluorometric method
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 325.8, ALogP 2.62, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1
InChIKey: QSISVDYBTQSVOQ-SFHVURJKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.48, ALogP 5.93, HBA 5, HBD 1, PSA 93.14, QED 0.33
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIKey: DIMALNWQSQDLJJ-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 546.61, ALogP 3.24, HBA 10, HBD 2, PSA 129.98, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: SYUBZPVFKHTJLG-XSFVSMFZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 476.96, ALogP 3.6, HBA 6, HBD 2, PSA 123.4, QED 0.4
Compound (SMILES): COc1cc2c(c(-c3cnc(OC)c(NS(C)(=O)=O)c3)c1)CNC2=O
InChIKey: HHCUKKXTPLKDBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.4, ALogP 1.38, HBA 6, HBD 2, PSA 106.62, QED 0.83
Compound (SMILES): Nc1nc2cc(-c3nn(CCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
InChIKey: FKVKATMLAUBQFC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 410.44, ALogP 2.25, HBA 10, HBD 4, PSA 171, QED 0.19
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WMVDDUJQUNRADT-GIHRPWDCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 818, ALogP 0.55, HBA 10, HBD 11, PSA 292.85, QED 0.05
Compound (SMILES): C/C(=N\O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: CCKKWDXFXMBWJL-OEAKJJBVSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 421.48, ALogP 3.82, HBA 6, HBD 3, PSA 108.22, QED 0.2
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: PQRRIGABHUYXRQ-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-interaction with N-terminal biotinylated immobilized human BCL9 (350 to 375 residues) by SPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)Cc1cnc3sc-2nn13
InChIKey: ZDLNPCMQRLKBNB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.6, ALogP 2.89, HBA 10, HBD 2, PSA 140.47, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccccc1CNC(=O)c1cccc(C#N)c1)CC2
InChIKey: JYKMFGDLZDHDBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.53, ALogP 4.06, HBA 5, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)COC1
InChIKey: FXFWGSLBMSXPGZ-SFHVURJKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 569.5, ALogP 5.1, HBA 5, HBD 1, PSA 93.14, QED 0.42
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PWRYGRXIBFINMN-YZUZCNPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 612.58, ALogP 5.75, HBA 4, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)cc1
InChIKey: DZXXXQKZTOTKNJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 526.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 518.55, ALogP 4.85, HBA 6, HBD 4, PSA 122.03, QED 0.28
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccc2Cl)C3)CC1
InChIKey: SDCIYORPRRQGKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Agonist activity at RORgammat in C57 mouse CD4+ T cells cells assessed as induction of Th17 cells differentiation by measuring increase in IL17 production measured after 4 days by flow cytometry analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.03, ALogP 2.74, HBA 4, HBD 0, PSA 64.17, QED 0.67
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)C1CCCCC1
InChIKey: PMBDKZARCOUAFU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 380.56, ALogP 2.8, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2F)CC1)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: MNYMTRSJCXHXCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCOCC2)n1
InChIKey: WRZRRVSYOWJDMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.48, ALogP 0.43, HBA 10, HBD 1, PSA 138.35, QED 0.59
Compound (SMILES): COc1cc(-c2cc(C)c3c(c2)[nH]c2ccc(C4CCNCC4)cc23)cn2ncnc12
InChIKey: LRRFBDGKLSPYPM-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 in HEK-Blue hTLR9 cells assessed as reduction in ODN2006-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.51, ALogP 4.81, HBA 5, HBD 2, PSA 67.24, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: VFHJSFDHAZMQQA-NAGBALJGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 767.93, ALogP 4.08, HBA 6, HBD 7, PSA 201.3, QED 0.06
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(Cl)cccc1Cl
InChIKey: JEJLUOMRELDMJR-BAILOTOSSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.44, ALogP 7.39, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIKey: KTSOHNHLOLGQCY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(c2ccccc2)N1
InChIKey: BLPSVYQVAGCHMF-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS 1) containing hADAMTS-5 (1 ng/μL, affinity purified, followed by overnight digestion of 6His tag by thrombin and dialysis) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at 37° C. (Excitation 485 nm, emission 530).
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.9, ALogP 2.5, HBA 4, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)ncnc12
InChIKey: CBBZXHUFHIEZHP-QGZVFWFLSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residues) co-expressed with N-terminal His-tagged human recombinant INCENP (803 to 918 residues) in baculovirus infected Sf21 cells incubated for 90 mins by mobility shift assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 433.41, ALogP 3.75, HBA 5, HBD 2, PSA 84.14, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCCc3cc(Cl)ccc32)cc1
InChIKey: MJRAWABZLHXTMT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 344.8, ALogP 3.33, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccncc3)ncc2Cl)c1
InChIKey: BSNSWGWISOBVIP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 365.75, ALogP 5.03, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccco3)cc2-c2cccs2)cc1
InChIKey: ZLVKSAMDQIBTCC-MTJSOVHGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 441.49, ALogP 2.61, HBA 8, HBD 2, PSA 132.58, QED 0.35
Compound (SMILES): N=C(NO)c1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: WEMGUFBETKXSRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9-1 expressed in insect supersomes assessed as reduction in HFC formation using MFC as substrate measured after 30 mins in presence of NADPH by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 3.85, HBA 5, HBD 4, PSA 102.09, QED 0.22
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCCCCC(=O)NO
InChIKey: ARDWVIIRTDNEHG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-peptide as a substrate pretreated for 15 mins followed by substrate addition
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.49, ALogP 3.19, HBA 8, HBD 4, PSA 147.63, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: OBGUBJZQWKCXEQ-LEJLEWFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO by QPatch assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 406.44, ALogP 4.2, HBA 4, HBD 1, PSA 70.71, QED 0.71
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC(=O)N3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: PHYBXPXVBJFNTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 674.71, ALogP 2.83, HBA 11, HBD 1, PSA 134.9, QED 0.3
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(OCCN(C)C)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: FOUSOODHCHKAHI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.48, ALogP 3.88, HBA 8, HBD 2, PSA 110.09, QED 0.41
Compound (SMILES): NC(=O)C1CN(Cc2ccc(C(F)(F)F)cc2)c2ccccc2O1
InChIKey: ZCHFZAVYDPOUHQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 336.31, ALogP 2.96, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): CNC(=O)C(C)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: NDGVSZDTUKRHOH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.52, ALogP 2.5, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(C)C2=O)C2(CC2)C(=O)N4)c1F
InChIKey: PWTLJMXEHHOIKL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 416.38, ALogP 2.94, HBA 5, HBD 1, PSA 84, QED 0.83
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: LNJNLXUYTJCBRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.54, ALogP 3.87, HBA 6, HBD 2, PSA 100.96, QED 0.45
Compound (SMILES): CC1(CCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
InChIKey: AKXPLUFJRRUGNE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.92, ALogP 4.08, HBA 4, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): N#Cc1cccc(CN2CC(C(N)=O)Oc3ccccc32)c1
InChIKey: QYMDHZGKKUEQRR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 293.33, ALogP 1.81, HBA 4, HBD 1, PSA 79.35, QED 0.94
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)[nH]2)c2ccccc2c1=O
InChIKey: HIZARHQUDAMZGG-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 559.52, ALogP 6.02, HBA 7, HBD 2, PSA 105.56, QED 0.16
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)C3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: WYEUDIXCTGHYOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 659.69, ALogP 3.92, HBA 10, HBD 1, PSA 131.66, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: NZDANPPRKVYGPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 480.63, ALogP 4.75, HBA 6, HBD 0, PSA 44.98, QED 0.41
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@@H](Oc3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: XGSRFZQGPZIOOI-OKXSXDJOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse Panc02 cells incubated for 48 hrs by RFMS method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 438.93, ALogP 5.64, HBA 3, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ncccn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RGFGVLQJEABYNU-JBACZVJFSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): CC(C)(C#N)NC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1
InChIKey: KHIFMTPZHYQADO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human liver CatS using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.41, ALogP 2.75, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cc2)CC1
InChIKey: MQMVBXQAIMTOTQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 508.67, ALogP 4.62, HBA 8, HBD 2, PSA 90.46, QED 0.38
Compound (SMILES): COC(=O)c1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: NTNGDXCIKJSCHZ-UGHVFFQZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 3.55, HBA 5, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])c2cccnc12)c1ccc(Cl)cc1Cl
InChIKey: YKPUGYXWOBGQLL-UHFFFAOYSA-N
Target: Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C870
Assay: Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in Escherichia coli BL21 (DE3) using peptide substrate DRG (16 to 30) measured by flourescence polarisation competition assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 363.16, ALogP 4.67, HBA 5, HBD 0, PSA 82.33, QED 0.29
Compound (SMILES): CC(=O)Oc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: HZVUCOMKFCQRBX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 464.54, ALogP 3.97, HBA 7, HBD 1, PSA 86.63, QED 0.23
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: QPIHEOATRHIZAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human Mer expressed in mouse BaF3 cells assessed as reduction in cell viability incubated for 2 days by cell titer glo assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 685.76, ALogP 3.8, HBA 11, HBD 2, PSA 146.93, QED 0.28
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)sc2c1
InChIKey: HSWCABTYQVCNCT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 570.47, ALogP 8.05, HBA 6, HBD 1, PSA 79.46, QED 0.26
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCC(N)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: FJNABJTWQQVNLL-QPPBQGQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.59, ALogP 3.03, HBA 5, HBD 2, PSA 57.42, QED 0.82
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](CCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WIENFCFFXQRCAI-JSPCEGANSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 704.88, ALogP 1.52, HBA 9, HBD 8, PSA 227.87, QED 0.07
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(COc3cccc(F)c3)nc21
InChIKey: XDLJFGFLWQWLPC-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.35, ALogP 2.84, HBA 6, HBD 0, PSA 61.94, QED 0.57
Compound (SMILES): CCCCc1cc2c(O)cc(C3(CCCC)CCCC3)cc2oc1=O
InChIKey: BRUREEGRQNNTRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 342.48, ALogP 5.84, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): CCc1nc(-c2ccc3c(c2)CC[C@H]3NC(=O)c2cnn(C)c2)no1
InChIKey: IOVAZWDIRCRMTM-OAHLLOKOSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6a-hydroxylation reaction incubated for 30 mins in presence of NADP by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 2.45, HBA 6, HBD 1, PSA 85.84, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: WRTIVQWHCXIVQC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: UVMBQPYBPGOJBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 405.29, ALogP 4.12, HBA 5, HBD 2, PSA 84.73, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1.Cl
InChIKey: DXZUMVYKZAXKLA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) assessed as release of AMC fluorescent product using Boc-QAR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 256.31, ALogP 2.41, HBA 3, HBD 3, PSA 75.35, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(-c5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: PKBYJQYJUTZLDS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Mus musculus
UniProt: P06151
Assay: Inhibition of recombinant mouse LDHA expressed in BL21 gold (DE3) using sodium pyruvate as substrate preincubated for 10 mins followed by sodium pyruvate and NADPH addition
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 717.74, ALogP 5.31, HBA 10, HBD 4, PSA 207.04, QED 0.14
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: MCLZOCFEIKBMBA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.56, ALogP 5.83, HBA 5, HBD 3, PSA 84.97, QED 0.23
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-YIYPIFLZSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): COc1cccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)c1
InChIKey: PCGUVDQXYAPRJC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2nc(NC(C)(C)C)ncc2C(N)=O)C[C@H]1O
InChIKey: QBBRJRLJWXRSHQ-CKYFFXLPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 321.43, ALogP 1.75, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): Cc1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: ZEYSHABRYXFKPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 282.34, ALogP 2.25, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: GAWAWTVKYACVDV-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.5, ALogP 4.01, HBA 7, HBD 0, PSA 61.94, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCc3cc(C4CC4)ccc32)cc1
InChIKey: BJNVHNJQZWOLAZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.39, ALogP 3.16, HBA 3, HBD 2, PSA 69.64, QED 0.67