lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: HTDWCWRHHQCVJF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.32, ALogP 3.55, HBA 3, HBD 2, PSA 69.64, QED 0.26
Compound (SMILES): Cc1ccncc1-c1cnc2[nH]nc(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)nccc4[nH]3)c2c1
InChIKey: GFVYCQCDDPCRJJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 528.57, ALogP 4.12, HBA 7, HBD 3, PSA 142.2, QED 0.3
Compound (SMILES): O=C(O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIKey: IQFVZJHGVZQCBU-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 471.07, ALogP 2.69, HBA 4, HBD 5, PSA 139.97, QED 0.37
Compound (SMILES): CCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1
InChIKey: BFXPDORMGAUHQH-MWSTZMHHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 full length catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Matl enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.52, ALogP 2.38, HBA 7, HBD 4, PSA 138.46, QED 0.44
Compound (SMILES): Cc1ccc(CN2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: QWJMNPDDOAZFGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 b using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 478.67, ALogP 2.42, HBA 6, HBD 2, PSA 95.74, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: CDVJLYDZKYPQJI-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 582.62, ALogP 3.14, HBA 8, HBD 5, PSA 179.8, QED 0.14
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCCC1CO
InChIKey: PFCGTKRNMJTXQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 302.42, ALogP 2.2, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: FRDBOKZCEYIMRM-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.44, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: ZDNHCUQBZWIOGL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 539.57, ALogP 6.55, HBA 5, HBD 3, PSA 112.24, QED 0.22
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1
InChIKey: KSHSNOKCQHFRAX-OCCSQVGLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 416.43, ALogP 2.8, HBA 6, HBD 2, PSA 86, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1F)N1CCN(c2ccccn2)CC1
InChIKey: BDZFARBGYZRYRF-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.35, ALogP 2.23, HBA 4, HBD 1, PSA 60.83, QED 0.69
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3n2)c1
InChIKey: GZQJFAHHMMDZJP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.51, ALogP 4.84, HBA 7, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1-c1nnc2c(C(C)(C)C)nn(C[C@H]3CCCO3)c2n1
InChIKey: YJDDIPBLHYKZCF-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 expressed in CHO cell membrane incubated for 3 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.53, ALogP 4.53, HBA 8, HBD 1, PSA 95.18, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)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](CS)NC(=O)COCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: ZTMMOBYAAOFOJA-QGAUDRBESA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15599
Assay: Binding affinity to NHERF2 PDZ1 domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 2108.51
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: SUDVIJKGHSMHQM-QLCVBSLISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as tryptophan/kynurenine level measured after 18 hrs by RapidFire mass spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.56, ALogP 7.48, HBA 6, HBD 1, PSA 73.07, QED 0.28
Compound (SMILES): O=C(CCl)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: JPVDFGYNLUBCSD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.71, ALogP 4.87, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1ccc(Cl)cc1
InChIKey: BTQZAKFCYCVYSL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 2514 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.94, ALogP 4.2, HBA 5, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: FONGNFKPHNUKIJ-DYNIUFMISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 820.95, ALogP 6.67, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CC(F)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: HRCOHCZDXKMMIF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 600.64, ALogP 4.87, HBA 7, HBD 2, PSA 128.17, QED 0.28
Compound (SMILES): COc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: KBHPDJCNCCZDFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 579.66, ALogP 4.53, HBA 7, HBD 5, PSA 151.47, QED 0.17
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: UNFVPHNQVGXPKU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.46, ALogP 4.69, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FDGOGCVLTKRRTJ-XJWRJTOKSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1957.23
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: ISYAQTILUUADAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 577.67, ALogP 6.08, HBA 7, HBD 4, PSA 127.51, QED 0.16
Compound (SMILES): COC(=O)CCCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: GICGUXZXGOXVAT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.57, ALogP 4.28, HBA 8, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2nccc3ccccc23)n1
InChIKey: FKDNUEBNRIFBDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 2, PSA 97.62, QED 0.56
Compound (SMILES): N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: SQYICQFLEQDQHO-VQVTYTSYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.05
Compound (SMILES): COc1cc(C(=O)N2C[C@H](C)OC[C@@H]2CCO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12
InChIKey: PLMHHBJXBHCBMU-ADLFWFRXSA-N
Target: Thrombin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28731
Assay: Inhibition of thrombin in rabbit plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.95, ALogP 4.22, HBA 7, HBD 2, PSA 97.06, QED 0.49
Compound (SMILES): Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4cccc(C(=O)O)c4)c3)nn2)cc1
InChIKey: ZBQJXILHBDHMAS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of recombinant human UCHL3 assessed as reduction in cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ub-Rho 110 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 414.42, ALogP 3.64, HBA 6, HBD 3, PSA 131.33, QED 0.41
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: UIINVSMSRSFQES-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1
InChIKey: KUSQDMOVNPUAGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.28
Compound (SMILES): COc1ccc(-n2cnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: MSKNRILHKYZYNB-VXGBXAGGSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant full length His6-GST fusion tagged ERK3 (1 to 721 residues) (unknown origin) using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.39, ALogP 2.12, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: QTRDWBVLHZGUCW-WTMYFBLBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.124 nM (pChEMBL 9.90999984741211)
Descriptors: MW 834.98, ALogP 6.98, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): Cl.NCCO/N=C1C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)/Nc2ccc(O)cc2/1
InChIKey: HAMJUOWMJKLAIE-XVQBVDMMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 381.35, ALogP 1.77, HBA 8, HBD 4, PSA 152.11, QED 0.21
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: ZDYOGHURRMOUMQ-QYYSHDEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C
InChIKey: QLZBJJROQIBXRI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: TR-FRET Assay: All data was collected using a standard TR-FRET screening assay: LanthaScreen Tracer 199 at 50 nM, Eu-anti-His Antibody at 2 nM, 5 nM RIPK2 enzyme, and 1× Kinase Reaction Buffer. There was a 1 hour incubation prior to read. TR-FRET signal of the interaction (340Ex/665Em/615Em) was read at room temperature with standard setting. Background was subtracted of wells containing no enzyme. Percent inhibition was based on uninhibited controls log (inhibitor) vs. response. Variable slope equation was used with no constraints: Log Y=Bottom+(Top−Bottom)/(1+10{circumflex over ( )}((Log IC50−X)*Hill Slope)).Analytical Instrumentation:NMR: Bruker UltraShield-300 or Bruker Ascend-400 spectrometers.LCMS: Shimadzu LCMS-2020 or Agilent technologies 1260 Infinity-6120 Quadrupole LC/MS.Purification:TLC plates: Thin-layer chromatography with E. Merck silica gel 60 F254 pre-coated plates (0.25 mm).Flash chromatography: Agela Technologies CHEETAH-MP200 CH16200 2T-A0099 or Biotage Isolera ISO-PSV ISPS 1832112.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.56, ALogP 5.99, HBA 6, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: WVJLADMGJAZTAK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)CCl)nc2)c1Cl
InChIKey: NYHIQYJMJPLYCG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged FGFR2 (403 to 822 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 5.61, HBA 7, HBD 2, PSA 94.6, QED 0.36
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12
InChIKey: DPEBAAUPCCEJDT-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in sacchrosomes using 7-ethoxyresorufin as substrate by fluorescence based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2O[C@H]2CCNC2)c(Cl)c1Cl.Cl
InChIKey: YKPBKNUELHGKCC-MERQFXBCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.3, ALogP 2.44, HBA 5, HBD 5, PSA 132.55, QED 0.44
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)cc2)c(F)c1
InChIKey: JDZYRVFPDFZSMG-GUYCJALGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 375.38, ALogP 2.69, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: POTTVLREWUNNRO-UGZRAAABSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta (unknown origin) by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.52, ALogP 3.99, HBA 7, HBD 2, PSA 86.52, QED 0.37
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)cc3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: RSYNVWOXMCQPCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 564.55, ALogP 4.91, HBA 9, HBD 2, PSA 131.75, QED 0.16
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H](O)[C@@]1(O)CF
InChIKey: LJODAYYMQPHCRE-FTMGGNRSSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 469.49, ALogP 3.09, HBA 7, HBD 4, PSA 134.25, QED 0.45
Compound (SMILES): N[C@@H]1CCCN(c2cc(NCc3ccc(O)cc3)n3nccc3n2)C1
InChIKey: OTVOXJUZKRMGNY-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.42, ALogP 1.97, HBA 7, HBD 3, PSA 91.71, QED 0.67
Compound (SMILES): Cc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: KAVGFUSYIFGSSP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 2245 nM (pChEMBL 5.650000095367432)
Descriptors: MW 280.42, ALogP 3.36, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccccc2F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VJIIZXQWXQDHRX-VDHHLKGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.51, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: KHOIMHSJSGHDFJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 410.49, ALogP 4.14, HBA 6, HBD 3, PSA 112.4, QED 0.41
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIKey: GDDYLBPIGVZFSF-UKMVIOKASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 892.12, ALogP 3.69, HBA 13, HBD 1, PSA 167.32, QED 0.26
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1cc2ccccc2[nH]1
InChIKey: YKLPAQKEBCUFDJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to human MIF using HPP as substrate assessed as inhibition constant
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 333.35, ALogP 2.38, HBA 5, HBD 3, PSA 95.83, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: ZUURNUDMSWVVCL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human N-terminal GST-tagged FGFR2 (399 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 582.7, ALogP 4.53, HBA 9, HBD 1, PSA 75.22, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
InChIKey: XNPATMUAJOWLGL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Potentiation of amphotericin-induced cytotoxicity against human DU-145 cells over expressing CYP1B1 assessed as reversal of CYP1B1 mediated drug resistance at 1 uM after 48 hrs by MTT assay (Rvb = 43.25 +/- 1.7 nM)
Measurement: IC50 = 28.25 nM (pChEMBL 7.550000190734863)
Descriptors: MW 771.78, ALogP 5.55, HBA 13, HBD 1, PSA 181.39, QED 0.09
Compound (SMILES): Cc1ncc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: HSOKGKOBMWNING-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 633.75, ALogP 5.19, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)CC1
InChIKey: DGJWTXBZPXDBJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.49, ALogP 3.01, HBA 5, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(OC)cc2)CC1
InChIKey: RMWPGILRALSFPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.49, ALogP 3.01, HBA 5, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): Cc1cc2nc(NC(C)C)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: RWZKAEHGFIQDFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.49, ALogP 3.75, HBA 6, HBD 1, PSA 57.18, QED 0.69
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Cl)cc1
InChIKey: VSFXUZONJMPKOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.05, ALogP 5.09, HBA 8, HBD 2, PSA 101.28, QED 0.25
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: XNWPLORXUXARJY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.55, ALogP 6.13, HBA 8, HBD 2, PSA 116.97, QED 0.25
Compound (SMILES): O=C1NCC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)c2cc(F)ccc21
InChIKey: BXFQWUWUYQYATQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 466.58, ALogP 3.72, HBA 5, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): Cc1c(C(=O)/C=C/NNc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: IPHRSEUAKMCJOF-ZHACJKMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 427.51, ALogP 2.82, HBA 8, HBD 3, PSA 118.59, QED 0.25
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccnc1
InChIKey: FQJBNNUXCQXZSV-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3n2)c1
InChIKey: SPFVQPKLUIDQPQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.43, ALogP 4.35, HBA 6, HBD 3, PSA 122.05, QED 0.39
Compound (SMILES): Cc1cnc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIKey: UWDLTUKJWDWCGM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1603 nM (pChEMBL 5.789999961853027)
Descriptors: MW 651.74, ALogP 5.33, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: KTRYEZRTYBBSHL-ZIAGYGMSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(C)cc3)s2)cc1
InChIKey: WOGMWVBGNNNFPL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 544.64, ALogP 6.75, HBA 7, HBD 1, PSA 86.11, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IICYCHRTTDVKMF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 622.6, ALogP 5.08, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): CCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl
InChIKey: CMBJZXOSIPCMEZ-GJFSDDNBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SphK1 expressed in baculovirus infected Sf9 cells assessed as decrease in [33P]SIP production using D-erythro-sphingosine as substrate in presence of [gamma33P]-ATP by scintillation counting method
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 359.6, ALogP 6.11, HBA 2, HBD 1, PSA 23.47, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: NECJQZONAPGIJP-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): Fc1ccccc1-c1cncc2[nH]c(-c3n[nH]c4ncc(-c5cn[nH]c5)cc34)cc12
InChIKey: LEQYRHNUHDRIIG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 395.4, ALogP 4.7, HBA 4, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(F)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: GTVJOWDGJWXYIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 582.54, ALogP 5.05, HBA 9, HBD 2, PSA 131.75, QED 0.15
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1Cl)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: DFUITNOBMBNHBF-DEOSSOPVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 544.08, ALogP 6.41, HBA 5, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: XDDWLXGEQFTMIY-PPJWLVRDSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 663.59, ALogP 5.24, HBA 5, HBD 0, PSA 98.55, QED 0.31
Compound (SMILES): O=C(CCCCCN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: VFERHOUHYWLGSW-YYDJUVGSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation incubated for 48 hrs by thioflavin-T fluorescence method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 559.71, ALogP 6.12, HBA 6, HBD 2, PSA 79.26, QED 0.25
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)CC1
InChIKey: IXSGBAKLPUIEES-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.49, ALogP 2.29, HBA 8, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)s2)c1
InChIKey: HVAWQHDMHMNOAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 3.58, HBA 7, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2o1
InChIKey: FHTQWEHAVYFMHP-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 425.51, ALogP 3.56, HBA 6, HBD 1, PSA 88.58, QED 0.49
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C(N)=O)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GDNWDAGZICVGMJ-UXEZOSIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane by scintillation counting method
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.54, ALogP 3.47, HBA 5, HBD 3, PSA 102.01, QED 0.67
Compound (SMILES): C[Si](C)(CN1CCCCC1)c1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: RKZJXRSLSSVUNT-DSPABWSOSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.74
Compound (SMILES): Cc1cc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)c(C)s1
InChIKey: XVFJAHVCXWRANV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 646.79, ALogP 6.1, HBA 8, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): COc1ccccc1/C=C/C=C/C(=O)c1cccnc1
InChIKey: HJXRBRYSAKMACM-YZDOREHGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 48410 nM (pChEMBL 4.320000171661377)
Descriptors: MW 265.31, ALogP 3.54, HBA 3, HBD 0, PSA 39.19, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)C1CCOCC1
InChIKey: LSZCMWDVRZZTSF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 273.3, ALogP 0.99, HBA 7, HBD 1, PSA 95.92, QED 0.88
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2nccc3ccccc23)n1
InChIKey: ANCZNPGQXFLAIW-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.42, ALogP 3.09, HBA 7, HBD 3, PSA 117.85, QED 0.48
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](CO)CC4)nc32)cc1
InChIKey: ZHURSLXNNAPMNU-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to recombinant wild-type ERK3 (9 to 327 residues) (unknown origin) expressed in Sf21 insect cells by microscale thermophoresis assay
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 354.41, ALogP 2.18, HBA 8, HBD 2, PSA 97.98, QED 0.72
Compound (SMILES): Cc1cc(N2C(=O)c3cccc(F)c3C2=O)c(F)cc1NC(=O)c1occc1C
InChIKey: YHPLJCWMWLVNAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGluR7 in presence of EC20 concentration of L-AP4 by calcium mobilization assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 396.35, ALogP 4.23, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FKDUFLUIQMIROT-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.32, ALogP 5.92, HBA 3, HBD 2, PSA 79.29, QED 0.4
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: SMLRBEBCNCWDHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 b using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 388.54, ALogP 0.54, HBA 6, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): Clc1ccc(CCNc2cc(N3CCNCC3)nc3ccnn23)c(Cl)c1
InChIKey: VVFSRGHVYGLXPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.31, ALogP 3.1, HBA 6, HBD 2, PSA 57.49, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(C(=O)NC3CC3)nc3cccnc32)cc1Cl
InChIKey: WMHAFHPEFGQMEO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Scintillation Proximity Assay (SPA): The PDE4B and 4D assays use scintillation proximity assay (SPA) technology to measure the inhibition of human recombinant PDE4B and PDE4D enzyme activity by compounds in vitro. The PDE4B and 4D assays are run in parallel using identical parameters, except for the concentration of enzyme (32 pM PDE4B and 16 pM PDE4D). The assays are performed in a 384-well format with 50 μL assay buffer (50 mM Tris pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE4B and PDE4D to convert 20% of substrate (1 μM cAMP consisting of 20 nM 3H-cAMP+980 μM cold cAMP) and a range of inhibitors. Reactions are incubated for 30 min at 25° C. The addition of 20 μL of 8 mg/mL yitrium silicate SPA beads (PerkinElmer) stops the reaction. The plates are sealed (TopSeal, PerkinElmer) and the beads are allowed to settle for 8 hrs, after which they are read on the Trilux Microbeta overnight.
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.79, ALogP 3.27, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC(C)=O)c(C)c2)C(=O)N1c1ccccc1C
InChIKey: KZNIDEPMBGHFQK-PZUCIDFCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Immunomodulatory activity in human S1PR4 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.52, ALogP 5.12, HBA 5, HBD 0, PSA 58.97, QED 0.39
Compound (SMILES): COc1nc2ccccc2cc1-c1nnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)c2cncs2)o1
InChIKey: CSVYUPITSFDKSW-QFIPXVFZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 588.72, ALogP 5.54, HBA 10, HBD 2, PSA 132.13, QED 0.14
Compound (SMILES): COc1cncc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: CIKAVXLXOJTJCA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.44, ALogP 4.77, HBA 6, HBD 2, PSA 105.26, QED 0.41