lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c[nH]c(CNC(=O)c2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)n1
InChIKey: DSWGFGIRFVKDCY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 436.52, ALogP 4.62, HBA 4, HBD 3, PSA 99.35, QED 0.38
Compound (SMILES): O=C1Cc2c(cccc2C(=O)NC2(c3ccc(Cl)cc3)COC2)N1
InChIKey: OKDVQGKBXRUATP-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 342.78, ALogP 2.49, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): O=C(O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIKey: XUPCVKCPGXGXEO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 296.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCOCC2)co1
InChIKey: MQSVRWKBJHLAGQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.4, ALogP 2.05, HBA 7, HBD 2, PSA 113.77, QED 0.74
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)s2)sc2ccccc21.[I-]
InChIKey: AQRKNLISUDWHED-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) incubated for 40 mins by by Kinase-Glo Max assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 650.22, ALogP 10.17, HBA 6, HBD 1, PSA 50.92, QED 0.16
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1cnccn1
InChIKey: BHMDXOZBHRGKNA-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 296.31, ALogP 3, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): CCCC1CN(C(=O)c2ccc(C(=O)N3CC(CCC)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: QAWLLIIHWMPZSV-UPLVRDBGSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 674.89, ALogP 6.01, HBA 4, HBD 2, PSA 98.82, QED 0.25
Compound (SMILES): Cc1ccc(C2(CNC(=O)c3cc(CO[N+](=O)[O-])ccc3Cl)CCCCC2)cc1
InChIKey: IHSSYPRRUVTCKC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in xenopus laevis Oocyte cells by TEVC analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 416.91, ALogP 4.99, HBA 4, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1Cl
InChIKey: KRULSUCANQUTLR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 426.87, ALogP 5.06, HBA 6, HBD 2, PSA 103.59, QED 0.46
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(F)cc2)CC1
InChIKey: OPCWHEAUFLMASK-GJZGRUSLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 372.4, ALogP 0.73, HBA 4, HBD 2, PSA 116.29, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4N(C)C)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: QIBZMEASUHNXNR-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 554.61, ALogP 3.47, HBA 10, HBD 2, PSA 140.73, QED 0.34
Compound (SMILES): C[C@](O)(Cn1cc(/C=N\O)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: HYWSGESZQBYGGL-PIPMBFSDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 449.36, ALogP 3.26, HBA 7, HBD 3, PSA 123.53, QED 0.24
Compound (SMILES): COc1ccc2nc3ccccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1
InChIKey: CIWZPPXUMATSFZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.51, ALogP 4.89, HBA 5, HBD 1, PSA 40.63, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnc(-n2ccnc2)n1
InChIKey: ZVYOBRHKVRBRKA-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 299.72, ALogP 2.57, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): CN1CC[C@@H](C(=O)N(Cc2ccccc2)c2ccc([As](O)O)cc2)C1
InChIKey: LUPWHJPOHNBRRM-MRXNPFEDSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.33
Compound (SMILES): C[C@](O)(Cn1nc(Br)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: ZYYDQAZRRWAXEQ-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 486.22, ALogP 3.61, HBA 6, HBD 2, PSA 103.83, QED 0.55
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CC(F)(F)C2)cc1
InChIKey: FXRVHHHRWKHKSZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 495.53, ALogP 2.53, HBA 8, HBD 1, PSA 93.74, QED 0.44
Compound (SMILES): COc1cc(/C=C2\CCc3c2cccc3-c2cccc3c2CC/C3=C\c2cc(CN[C@H](CO)C(=O)O)cc(OC)c2)cc(CN[C@@H](CO)C(=O)O)c1
InChIKey: NXDJCNLWUZCDMY-NUFFYSHPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at PD-1/PD-L1 interaction (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 704.82, ALogP 5.41, HBA 8, HBD 6, PSA 157.58, QED 0.09
Compound (SMILES): c1cc(Sc2ccncc2)ccn1
InChIKey: XGJOFCCBFCHEHK-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 expressed using SMTC as substrate assessed as inhibition constant measured after 5 mins
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 188.25, ALogP 2.63, HBA 3, HBD 0, PSA 25.78, QED 0.72
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: OTAFAOFIQUXGCW-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 461.33, ALogP 5.39, HBA 4, HBD 2, PSA 88.26, QED 0.42
Compound (SMILES): CN(C)C1CCN(C(=O)Nc2ccc(-c3ccc4ncn(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIKey: UPBPJXXWJHSXLB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 6472 nM (pChEMBL 5.190000057220459)
Descriptors: MW 532.67, ALogP 4.62, HBA 6, HBD 2, PSA 99.57, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3ccc(OS(N)(=O)=O)c(F)c3)o2)cc(C)c1O
InChIKey: ZKGWGOCVDHHZDC-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate incubated for 1 hr followed by substrate addition measured after 24 hrs in presence of E1S by HPLC analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 434.45, ALogP 3.27, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: CTDJLPCGMPZAIH-VZCXRCSSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 532.45, ALogP 4.88, HBA 6, HBD 3, PSA 102.9, QED 0.44
Compound (SMILES): COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: UZUAZFJFUZRBGV-CYFREDJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells by whole-cell voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.08, ALogP 3.78, HBA 9, HBD 2, PSA 127.67, QED 0.38
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1(F)F
InChIKey: ONTCCJDZQKDQRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 399.45, ALogP 3.24, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): COc1cccc2[nH]cc(C3=CCCNC3)c12
InChIKey: UVKMZPAQSMMYPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 228.29, ALogP 2.55, HBA 2, HBD 2, PSA 37.05, QED 0.83
Compound (SMILES): N#Cc1ccc(C(CCc2c[nH]cn2)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: KSEMPMZBYRFSJA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.36, ALogP 5.06, HBA 2, HBD 1, PSA 52.47, QED 0.69
Compound (SMILES): O=C(Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)N1CCC1
InChIKey: DYCVEGOFICCAIV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 631.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.18, ALogP 2.46, HBA 6, HBD 3, PSA 115.88, QED 0.32
Compound (SMILES): N#Cc1cnc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)c(C(F)(F)F)c1
InChIKey: BATGADSKIHFNSH-IINYFYTJSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.33, ALogP 3.8, HBA 4, HBD 1, PSA 81.91, QED 0.59
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(SCCSc3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccsc54)cc3)cc2)c2sccc12.[Br-].[Br-]
InChIKey: HQUDCUULAOYULM-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 753.1, ALogP 11.21, HBA 6, HBD 0, PSA 14.24, QED 0.07
Compound (SMILES): NS(=O)(=O)NCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: UKGKYUUXQHJUSD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 330.37, ALogP 0.88, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): CC(=O)N1CCc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C1(C)C
InChIKey: VYQKXCJFGVZKTQ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.53, ALogP 3.49, HBA 5, HBD 1, PSA 74.35, QED 0.69
Compound (SMILES): COc1cc(-c2cnc3cc(OCCC4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: FPNPNYBQZUNHGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 501.53, ALogP 4.7, HBA 7, HBD 1, PSA 83.32, QED 0.43
Compound (SMILES): C=CS(=O)(=O)N1CCC(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: OTJRHNQFTOEWCH-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 532.64, ALogP 4.12, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): C#Cc1cnc[n+](C)c1
InChIKey: UHCJSJXZTFABSU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 119.15, ALogP -0.11, HBA 1, HBD 0, PSA 16.77, QED 0.34
Compound (SMILES): O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1
InChIKey: CEPAXRIKSUXHHB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 424.48, ALogP 4.37, HBA 3, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc(C(=O)Nc3cc(-c4nc5ccccc5[nH]4)n[nH]3)cc2)CC1
InChIKey: GDVKBGFAASDTNC-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 2.87, HBA 5, HBD 3, PSA 110.01, QED 0.46
Compound (SMILES): O=C(O)c1nccn1CCc1ccc(F)cc1
InChIKey: FSFVBKOIJUVZOL-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.23, ALogP 1.96, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): CC(C)(C)CNCc1ccc2nc(CNC(=O)c3cc(=O)c4ccccc4o3)cn2c1
InChIKey: MJCLHXIHSAKIPA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.5, ALogP 3.51, HBA 6, HBD 2, PSA 88.64, QED 0.5
Compound (SMILES): COc1cccc(-c2cnc(C(=O)NCCCCCCCC(=O)NO)o2)c1
InChIKey: JVVULRNUGBJVRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 124.25 nM (pChEMBL 6.909999847412109)
Descriptors: MW 375.43, ALogP 2.93, HBA 6, HBD 3, PSA 113.69, QED 0.32
Compound (SMILES): CC(C)N(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: GTXNGJDFXPHWOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 114.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.58, ALogP 5.8, HBA 3, HBD 1, PSA 48.57, QED 0.6
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCSCC3)nc2N1C1CCCC1
InChIKey: VEUMTIQGKUVYJM-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 565.74, ALogP 3.67, HBA 9, HBD 1, PSA 94.14, QED 0.54
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@@H](OC)C2)s1
InChIKey: OUNDOOIPUFVODZ-TXEJJXNPSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): CC(C)(C)c1cc2c(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)C2
InChIKey: VXVPPIDPYKSTHU-OIMDVHNCSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA
Measurement: Kd = 176 nM (pChEMBL 6.75)
Descriptors: MW 2150.44
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)c1
InChIKey: GCVULUAJPYRJHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-RAF (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 478.89, ALogP 5.78, HBA 4, HBD 2, PSA 98.64, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JEQJIKJQVHYVBE-XKYIDLKSSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3408.95
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIKey: WLAGYKNVCXNWMS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.32, ALogP 3.25, HBA 3, HBD 0, PSA 42.31, QED 0.79
Compound (SMILES): Br.CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: ZNQGAMOXHUQUQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 611.76, ALogP 3.49, HBA 10, HBD 0, PSA 131.14, QED 0.1
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: FNCNVIQPHOCAGW-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): COc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: XKOQOQAGXBMZIC-ZWHDFXHCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 472.63, ALogP 5.5, HBA 5, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC[C@H]4CC[C@H](O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MHYITYGETZOBDO-DCJVNFDWSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.52, ALogP -0.3, HBA 11, HBD 5, PSA 173.57, QED 0.33
Compound (SMILES): C[C@H](c1ccccc1)N(C)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: BXWMNAUZBDLJAC-OAHLLOKOSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.45, ALogP 4.31, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: GGKAQFSAJDFYOL-IZZDOVSWSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13 (unknown origin)
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 568.08, ALogP 6.12, HBA 7, HBD 5, PSA 118.2, QED 0.1
Compound (SMILES): C[C@H](NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)c1ccccc1
InChIKey: RRLNADJLAIHGHD-SFHVURJKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.52, ALogP 3.12, HBA 7, HBD 2, PSA 92.8, QED 0.4
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)CNc3ccc(Cl)cc3)C[C@@H]21
InChIKey: XDONYKQHYQCNSU-LKGZUJRASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 460.96, ALogP 1.44, HBA 5, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): [O-][n+]1cccc(CCC(F)c2ccc(Cl)cc2)c1
InChIKey: PBOPMAUTCFKBGO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 265.71, ALogP 3.62, HBA 1, HBD 0, PSA 26.94, QED 0.61
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OCc5cccnc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: FUYYEJHRVFZTBO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 607.68, ALogP 8.34, HBA 7, HBD 0, PSA 80.02, QED 0.12
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1F)N2
InChIKey: CGOMAGNHDVQWRL-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.38, ALogP 3.04, HBA 6, HBD 3, PSA 91.65, QED 0.51
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1cccc(O)c1
InChIKey: UQWVMFAZSVPPKU-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 610.74, ALogP 5.52, HBA 9, HBD 3, PSA 154.46, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C
InChIKey: AFANJHNEBFVQDC-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 330.84, ALogP 1.38, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): N[C@H](CO)Cc1nc(-c2ccc(Oc3ccc(-c4cc[nH]n4)cn3)cc2)no1
InChIKey: LKEMGSYWWPQWMM-AWEZNQCLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 378.39, ALogP 2.18, HBA 8, HBD 3, PSA 135.97, QED 0.45
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6[nH]ncc6c5)c4)C3)c2)CC1.Cl.Cl
InChIKey: NJWROJVRMITBJU-IFUPQEAVSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 523.64, ALogP 3.87, HBA 6, HBD 2, PSA 97.46, QED 0.41
Compound (SMILES): c1cc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c2cccnc2c1
InChIKey: YOFQYPBVQAOECG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 415.52, ALogP 4.76, HBA 7, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)c(CCNc1ccc([N+](=O)[O-])cc1C(=O)O)cn2C
InChIKey: MLRODODNCCTIOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 353.38, ALogP 3.75, HBA 5, HBD 2, PSA 97.4, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: NKOHTLXWFXTQCS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.76, ALogP 6.44, HBA 10, HBD 2, PSA 108.4, QED 0.25
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CDVMSFKGTWBIBF-UDGWQDMISA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1781.2
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: BOIUQBXJWBYXBX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 6179 nM (pChEMBL 5.210000038146973)
Descriptors: MW 282.31, ALogP 4.07, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)CC2)nc1
InChIKey: HYBQIIJDBKEROC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 4 hrs by fluorescent polarization assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.46, ALogP 2.39, HBA 6, HBD 1, PSA 88.91, QED 0.74
Compound (SMILES): COC(=O)NS(=O)(=O)Nc1ccc(NC(C)C)nc1Nc1ccc2[nH]nnc2c1
InChIKey: HKCAOTWCFQQZPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 420.46, ALogP 1.93, HBA 9, HBD 5, PSA 163.02, QED 0.38
Compound (SMILES): Cc1ccc(CCCN2CC3(CC(=O)N(c4ccccc4)C3)C2)cc1
InChIKey: XRKKADYYRPDJSD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 334.46, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3occc(=O)c3c2)s1
InChIKey: HVKJWAHRMMMBGA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.41, ALogP 3.28, HBA 8, HBD 1, PSA 107.21, QED 0.57
Compound (SMILES): COC[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: USMFUGGDIIZFJK-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.23
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1cccc3ccccc13)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: SVWVGWHDUPYUFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.58, ALogP 4.46, HBA 5, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): O=C(NO)c1nc(-c2ccc(COc3ccc(Cl)cc3)cc2)no1
InChIKey: NIZYHOTUEUUCJL-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 345.74, ALogP 3.09, HBA 6, HBD 2, PSA 97.48, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIKey: DUVCEHRSAWPOEW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 340.39, ALogP 0.98, HBA 6, HBD 2, PSA 104.45, QED 0.86
Compound (SMILES): C[C@@H](NC[C@H]1C[C@@H](c2cccc(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: PJSJBTCQMDUVQU-GERLHCSGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.54, ALogP 6.17, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: SPSKTOLBULFCQW-KRWDZBQOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 487.49, ALogP 1.91, HBA 7, HBD 5, PSA 180.4, QED 0.24
Compound (SMILES): O=c1cc(F)ccn1-c1cccc(CN[C@H]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: AQMDNGFFSSWQGE-LEWJYISDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.52, ALogP 4.37, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): Fc1ccc(C(CCCc2ccccc2)c2c[nH]cn2)cc1
InChIKey: CIONUMSEWTUMLD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.37, ALogP 4.7, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COc1cc(N2CCN(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: WSXJWLLKHKRHRS-XJLLBULKSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1014.31
Compound (SMILES): Cc1nc2cc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2o1
InChIKey: YZDGUZAJHWYQLJ-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.48, ALogP 1.12, HBA 12, HBD 4, PSA 179.37, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/N=N\c2ccc(CNC(=O)[C@@H]3CSSC[C@H](N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N3)cc2)cc1)C(=O)NCC(N)=O
InChIKey: QSXPTSWKVFPNTA-CQSIMBTHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor transfected in HEK293 cells by FRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1224.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2Cl)no1
InChIKey: IKOVMELGDKOBPM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 565.07, ALogP 6.04, HBA 7, HBD 3, PSA 117.54, QED 0.24
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H](CO)c4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: WXMGEJYGHRKBDK-NPPXNQFGSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 479.5, ALogP -0.12, HBA 11, HBD 5, PSA 173.57, QED 0.25
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
InChIKey: AIOFXERAXQYANK-UWVGGRQHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 293.8, ALogP 2.8, HBA 5, HBD 2, PSA 68.24, QED 0.91
Compound (SMILES): Cc1ccc(N2CCN(C(C)CN(C(=O)c3ccco3)c3ccccn3)CC2)cc1
InChIKey: NGBRDLIGAGZYJZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 3.84, HBA 5, HBD 0, PSA 52.82, QED 0.62
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1
InChIKey: QSQLSTWOUFBPKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 51.97 nM (pChEMBL 7.28000020980835)
Descriptors: MW 483.57, ALogP 4.59, HBA 6, HBD 1, PSA 79.82, QED 0.43
Compound (SMILES): Cc1ccc(C2CCC2)cc1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1
InChIKey: IPDIPLIIHCWAGM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.45, ALogP 2.53, HBA 6, HBD 2, PSA 104.54, QED 0.8
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2cc(OC)cc(OC)c2)C=C(C(=O)OCC)C1c1ccccc1
InChIKey: WTECXSOIPWULQS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Binding affinity to N-terminal his-tagged human SIRT3 (114 to 380 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 465.5, ALogP 3.84, HBA 7, HBD 0, PSA 91.37, QED 0.55
Compound (SMILES): CO[C@@H]1[C@@H]2O[P@](=O)(S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]ncc54)[C@H](O[P@](=O)(S)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3O
InChIKey: NQQXOUSRXVNNFF-AZJLIAKUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 705.57, ALogP 0.61, HBA 19, HBD 5, PSA 252.17, QED 0.14
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)ncc2Cl)c(OC(C)C)cc1C1CCNCC1
InChIKey: LKRINMKLPCVYQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Binding affinity to Mycobacterium tuberculosis PknB assessed as dissociation constant at 600 uM by ITC analysis
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 436.99, ALogP 6.1, HBA 5, HBD 2, PSA 59.07, QED 0.49
Compound (SMILES): Cn1cc(Cl)[n+](C)c1
InChIKey: XUACABVGYOKXQI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 131.59, ALogP 0.5, HBA 1, HBD 0, PSA 8.81, QED 0.45
Compound (SMILES): OC1(c2ccccc2)CCOc2cc(Cl)ccc21
InChIKey: HJEIZCGGNLXQFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd = 572000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 260.72, ALogP 3.36, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): COc1cccc2c1cc1c3c(cc4c(c32)OCO4)CCN1C
InChIKey: WQXYOCWRQTXKCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.35, ALogP 3.72, HBA 4, HBD 0, PSA 30.93, QED 0.64