lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)n3)cc2)CC1
InChIKey: JUFZSRIWUOPFBI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 120.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 581.65, ALogP 5.26, HBA 8, HBD 3, PSA 111.72, QED 0.23
Compound (SMILES): O/N=C(/NCc1ccco1)c1ccc2occc2c1
InChIKey: YKKZFYFLJNXTNY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.26, ALogP 2.95, HBA 4, HBD 2, PSA 70.9, QED 0.33
Compound (SMILES): C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIKey: JFYPNKVDMZEUOJ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.67, ALogP 4.62, HBA 8, HBD 2, PSA 86.64, QED 0.34
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(C3CCCCC3)c2C1
InChIKey: LCHLIEURXUMFKM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 467.03, ALogP 6.95, HBA 5, HBD 0, PSA 51.96, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCCC(=O)N1CCN(c3ccc4nnc(Cl)n4n3)CC1)C(=O)N2C
InChIKey: MUQCGNOHPPJQTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 668.2, ALogP 5.92, HBA 9, HBD 0, PSA 116.21, QED 0.18
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(Cl)cc1
InChIKey: HLUKJXBXVAJVDL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.93, ALogP 2.99, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): CC#CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIKey: KFDHCIONAYNBQQ-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 657.06, ALogP 5.01, HBA 7, HBD 6, PSA 178.44, QED 0.1
Compound (SMILES): CCCCc1cc2c(O)cc(C3(CCCC)CCCCC3)cc2oc1=O
InChIKey: ZSDRKMOWPYPBBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.51, ALogP 6.23, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)s4)cnc3c2)cn1
InChIKey: BCRYWGQAEVAUIL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 380.48, ALogP 2.59, HBA 7, HBD 1, PSA 81.45, QED 0.56
Compound (SMILES): O=C(O)c1c(F)ccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIKey: GMRQGCSTONHVED-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 366.67, ALogP 4.91, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6cccc(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WKMFLLKOZSRSEI-OWDVXBOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 576.78, ALogP 7.01, HBA 5, HBD 1, PSA 42.96, QED 0.31
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(Cl)cc43)C[C@@H]21
InChIKey: ZDKFHGLDLBLVNB-MRSOFBGISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 428.36, ALogP 5.75, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)cc1)Nc1ccccc1C(=O)O
InChIKey: YXPPMAGFWDUHJF-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR-activated current by whole cell patch clamp electrophysiology
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.38, ALogP 4.61, HBA 4, HBD 2, PSA 109.54, QED 0.36
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](C/C=C\C[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H](O)CC[C@H]6[C@H]45)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: FKJMMUCCAVJSJW-HKNCNPFKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as dissociation constant
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 628.94, ALogP 8.56, HBA 4, HBD 2, PSA 74.6, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc3ncc(-c4ccc(-c5ccc(F)cc5)s4)n3c2)cn1
InChIKey: JLZJMOGSNGOTPS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.44, ALogP 5.27, HBA 5, HBD 0, PSA 35.12, QED 0.43
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: SNCRHEFSSRKCHT-VQVSISRWSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1315.84
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: WPQGYGVTGDBVLV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.15, ALogP 6.2, HBA 8, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)cc(C(=O)OC)c2)c1=O
InChIKey: KIHKGIDJKYCFHB-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccc(F)c(F)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: LTLZKLNPKCECTO-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 427.45, ALogP 3.75, HBA 5, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: CQFFILOKDRHONU-IFMUVJFISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.68, ALogP 5.29, HBA 8, HBD 2, PSA 86.64, QED 0.31
Compound (SMILES): Fc1ccc2[nH]c3ccncc3c2c1
InChIKey: XDMDASHVJGGFLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 186.19, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CC[C@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RMTFEXADGYFGKN-IHGMTAJESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1591.89
Compound (SMILES): CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)B(O)O
InChIKey: STKMZKZRHPKSNS-ZBFHGGJFSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 376.27
Compound (SMILES): Cc1nc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: TZPONVRYLBDEBM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.51, ALogP 3.44, HBA 7, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Oc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIKey: UWPUADCPRQFOPK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 417.36, ALogP 4.82, HBA 4, HBD 1, PSA 68.45, QED 0.62
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: TUUTZUBUAKFTKV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.34, ALogP 4.3, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC[C@H]2OC[C@H](N)CO2)cc(Cc2ccccc2)n1
InChIKey: KMRAVKISGZIARI-IRJFHVNHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.49, ALogP 1.24, HBA 6, HBD 3, PSA 115.57, QED 0.56
Compound (SMILES): O=C(O)C1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)CC1
InChIKey: QHXYXZBSORQVFZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 536.05, ALogP 6.43, HBA 7, HBD 2, PSA 83.92, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cccc(C)c3)CC1)C2
InChIKey: ONKQJQYSQIOVNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 411.52, ALogP 4.76, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): N/C(=N\C(=O)Nc1ccccc1)Nc1cccc(-c2csc(N)n2)c1
InChIKey: ZFTKSUMOFGILEK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 352.42, ALogP 3.35, HBA 4, HBD 4, PSA 118.42, QED 0.43
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCc3ccc(C(=O)NO)cc3)c2cc1OC
InChIKey: SIEVVDPSPBNVMH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.46, ALogP 4.55, HBA 7, HBD 3, PSA 105.85, QED 0.29
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)N[C@H](C(=O)Nc2cccc(C(N)=O)c2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: CJUYVSGKCMTRFU-XIFFEERXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 607.75, ALogP 6.66, HBA 5, HBD 3, PSA 119.75, QED 0.14
Compound (SMILES): CNCCC(Oc1cccc(Cl)c1)c1ccccc1
InChIKey: VXCMIVKXXXJRAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 275.78, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): C[C@]1(C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]2COCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
InChIKey: CZUKPKWKUGXQAV-HJJDGDTKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 522.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.63, ALogP 1.87, HBA 6, HBD 2, PSA 117.34, QED 0.55
Compound (SMILES): Cc1nn(C2CCS(=O)(=O)C2)c(C)c1/C=C(\CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: IGCYYSSHKAGBGU-NTEUORMPSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.49, ALogP 2.75, HBA 6, HBD 2, PSA 117.94, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCC(F)(F)CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIKey: JUPIFMRTFUQTIV-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 148.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 449.55, ALogP 4.17, HBA 7, HBD 1, PSA 62.75, QED 0.71
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(-c3n[nH]c4nc(C(F)(F)F)ccc34)c2C)no1
InChIKey: YNOKBZQUIDJFKW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.38, ALogP 4.07, HBA 5, HBD 3, PSA 112.49, QED 0.46
Compound (SMILES): C[C@]1(CCCB(O)O)[C@@H](C(=O)O)N[C@H]2C[C@H]21
InChIKey: PEJATOJXZTURBJ-IBCQBUCCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 5742 nM (pChEMBL 5.239999771118164)
Descriptors: MW 227.07
Compound (SMILES): Fc1cc(-c2ccc3c(c2)CCO3)ccc1CO[C@H]1C[C@@H](N=C=S)C1
InChIKey: HFYVNXIFHUNOBW-HDICACEKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 355.43, ALogP 4.58, HBA 4, HBD 0, PSA 30.82, QED 0.58
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KVTINHKUIHBUKU-ZIZIXCCQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2243.57
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)COCCOCCOCC(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: XENCJIFLJHOJNF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 932, ALogP 3.4, HBA 16, HBD 4, PSA 258.8, QED 0.06
Compound (SMILES): O=C1CCCN1C1(C(=O)NCc2ccccc2)C(=O)Nc2ccccc21
InChIKey: YLWSNAGNRQXQJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.39, ALogP 1.77, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(COC(=O)CCC(=O)OCCOCCOCCOCCO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UIKUUBFXGRJBJN-GLYFMXDRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells assessed as reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured after 72 hrs by MTT assay
Measurement: IC50 = 21.84 nM (pChEMBL 7.659999847412109)
Descriptors: MW 873.14, ALogP 7.92, HBA 12, HBD 1, PSA 152.6, QED 0.06
Compound (SMILES): CNS(=O)(=O)c1cc(C(N)=O)c(NCc2ccco2)cc1Cl
InChIKey: LCBOBHDHNFBNLQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization measured after 1 hr by ELISA
Measurement: IC50 = 82410 nM (pChEMBL 4.079999923706055)
Descriptors: MW 343.79, ALogP 1.55, HBA 5, HBD 3, PSA 114.43, QED 0.74
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)[C@H]1CC[C@H](N)C1)C(N)=O
InChIKey: CZXSIMNTCWVYQC-ZKMGGTLUSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 723.88, ALogP 2.05, HBA 7, HBD 10, PSA 254.33, QED 0.04
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCC(=O)CCC(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: XZHIMUOLKIPBKA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 85.66 nM (pChEMBL 7.070000171661377)
Descriptors: MW 883.96, ALogP 4.48, HBA 14, HBD 4, PSA 248.18, QED 0.07
Compound (SMILES): Fc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: ZDGXUOBMWOXIHO-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.33, ALogP 4.54, HBA 3, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(Cl)cc2)cc1
InChIKey: CBQWJVRTMNAWFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 478.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.84, ALogP 4.27, HBA 3, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2cnn(C)c2c1
InChIKey: DXVKGQQEWOMBGW-AATRIKPKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.34, ALogP 2.39, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CCCCc1cc(-c2nc3c(s2)CCCC3)c2ncn(CC)c(=O)c2c1
InChIKey: VPSWFBIROKLHGZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.52, ALogP 4.76, HBA 5, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cncc(Cl)c2)ccn1
InChIKey: CPMGNILDGHBXLA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 364.84, ALogP 3.51, HBA 4, HBD 1, PSA 72.11, QED 0.77
Compound (SMILES): O=C(Cn1cc(CN2c3ccccc3Sc3ccccc32)cn1)NO
InChIKey: XDNMYRGSLUZXPH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.42, ALogP 3.19, HBA 6, HBD 2, PSA 70.39, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1)C(=O)O
InChIKey: RJBMAIHQBQXHDZ-QHCPKHFHSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 measured after 16 hrs by HTRF assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 486.63, ALogP 5.09, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): Cc1c(F)cc(C(=O)NO)cc1F
InChIKey: RFMSICJJTYCBRL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 13812 nM (pChEMBL 4.860000133514404)
Descriptors: MW 187.15, ALogP 1.39, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): COc1cccc(-c2n[nH]c3ncc(Nc4cccc(OCc5ccccc5)c4)cc23)c1
InChIKey: ZCKCDSXCMVIXFG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 3683 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.49, ALogP 5.96, HBA 5, HBD 2, PSA 72.06, QED 0.34
Compound (SMILES): CN(C)c1nccc(-c2cn(C)c3cnccc23)n1
InChIKey: COBKXPJGEAEUBJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 253.31, ALogP 2.1, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Cl)c(F)c2)cc(O)c1=O
InChIKey: UGSKTSHAXSPBHX-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 297.67, ALogP 2.09, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C1NCC2C=CC(c3c[nH]c4ccccc34)=CC2N1
InChIKey: SZPOOFWCGRUFTM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.32, ALogP 2.42, HBA 1, HBD 3, PSA 56.92, QED 0.73
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: MVTWMJZSCKPEHW-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 523.48, ALogP 5.67, HBA 4, HBD 2, PSA 83.56, QED 0.31
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(O)cc2)cc1
InChIKey: POWRVLZEPIZYSD-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.49, ALogP 3.35, HBA 6, HBD 3, PSA 93.29, QED 0.6
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(-c3cccc(OCCc4ccccc4)c3)c2)c1
InChIKey: IVDNEYMEJWPCHS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.5, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1nc2c3cc(-c4ccncc4C)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: FVTXWRGKBOWNPA-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 2.9, HBA 5, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: AIQRGPUFSZXKMB-WRCAVZGJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 854.79, ALogP 4.2, HBA 6, HBD 6, PSA 185.51, QED 0.06
Compound (SMILES): Cc1ccccc1Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: LSPCQRKFGDZVSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 369.47, ALogP 5.19, HBA 2, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): CN[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: JDNBRMNYXKMXAA-CSMHCCOUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 230.07
Compound (SMILES): CCNC(=O)c1ccc(OCc2cccc(OC)c2)c(-c2cn(C)nn2)c1
InChIKey: IOZIXDWIXFYKMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 2.82, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3Br)n1)CN(C)CC2
InChIKey: SDKKHBKWXKHEHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 483.37, ALogP 3.82, HBA 7, HBD 3, PSA 105.4, QED 0.49
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OCC3CC3)ccn2)n1
InChIKey: LLDOGCSOUYVXSK-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 3795 nM (pChEMBL 5.420000076293945)
Descriptors: MW 257.29, ALogP 2.05, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccc(Cl)cc2F)C1
InChIKey: MADPYYSAIXIPJN-CKAQCJTGSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.92, ALogP 4.6, HBA 6, HBD 2, PSA 80.26, QED 0.69
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(O)c1
InChIKey: JNGJFBKNSICQGV-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.32, ALogP 4.33, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4[nH]c(C5CC5)nc34)cc2F)n1
InChIKey: QWQCLCVJZVSJFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.48, ALogP 4.25, HBA 6, HBD 2, PSA 109.59, QED 0.49
Compound (SMILES): Cc1[nH]nc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)cn1
InChIKey: VBBMZFBBTNDWPZ-VMBOVVBDSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein (unknown origin) using H-Pro-Phe-Arg-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.5, ALogP 3.17, HBA 6, HBD 2, PSA 91.73, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(-c4cc[nH]n4)ccc32)cc1
InChIKey: PNISZNNEPJHZEF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 348.41, ALogP 3.15, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): C[C@H](CC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C[C@H](CCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1
InChIKey: DGZCAIYRSIPCMK-YYXMRYJWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2181.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC(C)C)cc43)cc2)nc1
InChIKey: LWQMTZIDEGMCBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 521.68, ALogP 4.59, HBA 6, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C(F)(F)F)C1
InChIKey: OZNXADJRBDPQDC-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 607.61, ALogP 6.7, HBA 6, HBD 2, PSA 103.87, QED 0.24
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2F)nc2c1CSCC2
InChIKey: DCTYPXGAICLRPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.5, ALogP 5.3, HBA 7, HBD 1, PSA 94.62, QED 0.6
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(OC(F)(F)F)cc1
InChIKey: JHCLKMYQQVHYLG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 444.48, ALogP 3.24, HBA 5, HBD 4, PSA 127.65, QED 0.29
Compound (SMILES): Cc1nc2c(cnn2-c2csc(C(=O)NC3COC3)c2)cc1Nc1cc(F)ccc1Cl
InChIKey: YUDWKEAEZWLVGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 457.92, ALogP 4.46, HBA 7, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIKey: DENKZAPZMPGKBS-AFLWYUAHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 654.81, ALogP 5.41, HBA 8, HBD 5, PSA 136.15, QED 0.11
Compound (SMILES): CC(C)n1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIKey: PCYLMPLQULARSL-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.77, ALogP 2.68, HBA 5, HBD 2, PSA 72.94, QED 0.91
Compound (SMILES): CC(C)c1nn(C)cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: XISZIZBEIKFINI-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.45, ALogP 4.51, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): S=C=NC1CN(CCCCCCc2ccccc2)C1
InChIKey: GILLLMCGSCPWSJ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 274.43, ALogP 3.58, HBA 3, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): CCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)CC)C3)ncnc21
InChIKey: RFTOGWFFCBAIPK-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.48, ALogP 2.42, HBA 8, HBD 1, PSA 101.72, QED 0.68
Compound (SMILES): Cc1cc(=O)n2nc(-c3cn[nH]c3)c(-c3ccccc3)c2[nH]1
InChIKey: MZFAWCQJBYSXBE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.31, ALogP 2.39, HBA 4, HBD 2, PSA 78.84, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cc1)Nc1ccccc1C(=O)O
InChIKey: UUTXSEXSQMSUEG-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR-activated current by whole cell patch clamp electrophysiology
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.38, ALogP 5.72, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: QPOOGLDKJWMVCE-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 534.63, ALogP 5.31, HBA 7, HBD 2, PSA 118.58, QED 0.3
Compound (SMILES): CN(Cc1ncc(Cl)s1)c1ccc2sncc2c1
InChIKey: MGSQMMWQJYNXFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.82, ALogP 4.04, HBA 5, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): CNC(=O)C(C)(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: KIQDMLWNHBGGFT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 445.56, ALogP 3.49, HBA 4, HBD 1, PSA 71.41, QED 0.61
Compound (SMILES): CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc3)nc3ccccc3n12
InChIKey: OLTSJQGLNFTMMI-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.61, ALogP 5.53, HBA 8, HBD 1, PSA 107.71, QED 0.27
Compound (SMILES): Fc1ccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)cc1
InChIKey: WNHCPZOJESINGK-CQSZACIVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.86, ALogP 3.98, HBA 5, HBD 3, PSA 70.56, QED 0.49
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c3ccc(F)c4C(=O)NCCO)c2)cc1F
InChIKey: GJXBRIHJYWKJEG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.46, ALogP 3.38, HBA 5, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: HYSFHTXNKQSESE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 410.46, ALogP 1.88, HBA 8, HBD 1, PSA 125.36, QED 0.55
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: DERQZWZQLSONAD-ICVNMNBOSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1719.51
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: VBSXDEFIUJOITD-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 22370 nM (pChEMBL 4.650000095367432)
Descriptors: MW 534.98, ALogP 4.87, HBA 5, HBD 3, PSA 113.32, QED 0.3
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@H]3F)sc2c1.Cl.Cl
InChIKey: CKKZDNADJKPOGH-IZUPTLQPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 27.51 nM (pChEMBL 7.559999942779541)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79