lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC=C(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: RTDHTQYSRGBIEK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.54, ALogP 4.66, HBA 3, HBD 0, PSA 53.51, QED 0.7
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccccc4)cc3)cc2[nH]1)C(C)C
InChIKey: QVOQENKLNJLREE-WSXNHISWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 908.12, ALogP 9.28, HBA 9, HBD 4, PSA 177.88, QED 0.09
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(CC1CC1)c1ccc(S(C)(=O)=O)cc1-2
InChIKey: UDASLELEUIMYKL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.47, ALogP 2.67, HBA 5, HBD 1, PSA 75.17, QED 0.75
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2)nc1C
InChIKey: ZDJNXZFYWIJHRU-BSYVCWPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 263.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 605.83, ALogP 7.99, HBA 6, HBD 2, PSA 89.03, QED 0.11
Compound (SMILES): Cc1csc(NC(=O)c2cc(C(F)c3cncnc3)cc3cccnc23)n1
InChIKey: WGFRPZSHAGYGHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.42, ALogP 4.1, HBA 6, HBD 1, PSA 80.66, QED 0.58
Compound (SMILES): Cc1ccc(Cn2nc(-c3ccc(C)cc3)cc(S(=O)(=O)NC3CCCCCC3)c2=O)cc1
InChIKey: WTJWLPUCRRTNDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2548 nM (pChEMBL 5.590000152587891)
Descriptors: MW 465.62, ALogP 4.58, HBA 5, HBD 1, PSA 81.06, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(=NN1CCOCC1)C(=O)N2
InChIKey: ULXIZRHDVLCESN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 261.28, ALogP 0.68, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): Cc1csc(-c2cnc3ccn(Cc4cccnn4)c3c2)c1
InChIKey: NLSAPISKMYKKKS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.39, ALogP 3.91, HBA 5, HBD 0, PSA 43.6, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(c3ccc(F)cc3)CC1)C2
InChIKey: CUIOABWWSOXTDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 52010 nM (pChEMBL 4.28000020980835)
Descriptors: MW 393.51, ALogP 3.6, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)s4)ccc3OCC)nc12
InChIKey: FCFLWZALCRYDOY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 453.52, ALogP 3.52, HBA 8, HBD 3, PSA 122.13, QED 0.29
Compound (SMILES): CN1CNS(=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CNS4(=O)=O)cc21
InChIKey: PZUOXMWBXQXKJK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2Q flop isoform (unknown origin) expressed in HEK293 cells assessed as increase in L-glutamate induced calcium flux after 1 hr by fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 422.53, ALogP 0.84, HBA 6, HBD 2, PSA 98.82, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: INZAROOSMJAFEE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 294.4, ALogP 3.74, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Br)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(Br)c3)[C@@H]1CC2
InChIKey: DASLSTMOGFISFX-BEFHDJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 982.88, ALogP 10.24, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: DHQQSWDIDDUETJ-FCQBLWMMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 513.6, ALogP 4.57, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CC1(C)CC=C(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: ACSXYVBEJQOTGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.56, ALogP 3.68, HBA 4, HBD 0, PSA 70.58, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: UYMJAVPMWBAECG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.52, ALogP 2.21, HBA 5, HBD 2, PSA 111.26, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cn1
InChIKey: LNLBUNRJORWRAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 386.44, ALogP 1.43, HBA 9, HBD 2, PSA 122.39, QED 0.69
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(CN3CCOCC3)cc2)n1
InChIKey: KCJDKKDHBGQPRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 592.68, ALogP 5.11, HBA 9, HBD 3, PSA 118.53, QED 0.23
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2-c2cccc(F)c2)C3)ccn1
InChIKey: IYIBGNHADBXKGT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 3.94, HBA 6, HBD 0, PSA 85.16, QED 0.45
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC)c1
InChIKey: CMFLTTUUZJEPEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 2339 nM (pChEMBL 5.630000114440918)
Descriptors: MW 391.47, ALogP 4.1, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2ccco2)cc1
InChIKey: QYYXOIQLYCUTQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.58
Compound (SMILES): C[C@@H]1SC(c2c[nH]c3ccccc23)=N[C@H]1CO
InChIKey: VBGATYYHXWZKQO-UFBFGSQYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.34, ALogP 2.41, HBA 3, HBD 2, PSA 48.38, QED 0.85
Compound (SMILES): CC(C)OCc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2
InChIKey: MXPIHVJVTXGYGQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 402.97, ALogP 5.05, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): Cc1cccc2c1nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: KLPFEVIZEQDHLF-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 269.35, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)c(O)c1
InChIKey: UVCCAAWRNYEOAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human membrane bound MAO-B expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 297.38, ALogP 3.99, HBA 2, HBD 4, PSA 60.08, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(F)F)cc5)cnc4cn3)cc2)CC1
InChIKey: ZLXQWGHPSCNGQC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.49, ALogP 4.39, HBA 5, HBD 0, PSA 53.74, QED 0.47
Compound (SMILES): Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1
InChIKey: DUFONRYGGCUOIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.93, ALogP 4.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): C=C1/C(=C\C=C(/CCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: BFVRWKHYESORKD-HAQBNOSQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human MCF7 cells assessed as increase in transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.61, ALogP 5.74, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): CN(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)CCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: ZZRIXPIFLSPYMT-PNFZPPLISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 697.68, ALogP 1.71, HBA 10, HBD 5, PSA 148.25, QED 0.21
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1
InChIKey: ONIBLKJQZWOARW-CQSZACIVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(Br)c(-c4ccccc4C)c3c2)cc1
InChIKey: RBILEFWWZFIIKG-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.49, ALogP 7.08, HBA 5, HBD 1, PSA 63.69, QED 0.22
Compound (SMILES): CC(=O)c1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C
InChIKey: ACCGHHWQZSZDBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 538.58, ALogP 4.82, HBA 9, HBD 3, PSA 128.06, QED 0.25
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCNC1
InChIKey: XUSDDMPJCJOLAU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Wistar rat kidney assessed as reduction in NADPH consumption preincubated for 1 min followed by substrate addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 2.5, HBA 3, HBD 2, PSA 54.26, QED 0.9
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3cncs3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: NDBOXIGFGPEIBN-HPOQMBEDSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 520.7, ALogP 5.01, HBA 7, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)CN1C[C@H](N(C)C(=O)[C@H](N)CS)N=C(c2ccccc2)c2ccccc21
InChIKey: CPSSWZSRNFSQCV-GIWBLDEGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of GGTase1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.74, ALogP 1.8, HBA 9, HBD 3, PSA 117.33, QED 0.28
Compound (SMILES): Nc1cc2nsnc2cc1C#CCCCCCl
InChIKey: WGUTVZDBFBQEKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 265.77, ALogP 3.03, HBA 4, HBD 1, PSA 51.8, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccccc5O)cnc4cn3)cc2)CC1
InChIKey: GUZROHFGIOGOBB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 413.48, ALogP 3.16, HBA 6, HBD 1, PSA 73.97, QED 0.56
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1
InChIKey: KRZPNZMYDKLKPQ-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by Dixon plot analysis
Measurement: Ki = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 396.44, ALogP 4.4, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COCCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: QDVDCIIBNIJIPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 576.7, ALogP 5.27, HBA 9, HBD 1, PSA 84.23, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NCCN3CCOCC3)nnc2-c2ccc(C)cc2)cc1
InChIKey: BJUAOWCLBOQTJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 452.58, ALogP 3.04, HBA 6, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NC3CCN(C)CC3)c2cc1OC
InChIKey: JJGQHCGDEBOMSO-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.48, ALogP 4.33, HBA 6, HBD 1, PSA 59.76, QED 0.71
Compound (SMILES): Cn1c(C(=O)O)cnc1SCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: GTUHEHCURMGSCI-VWLOTQADSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 618.61, ALogP 5.61, HBA 8, HBD 1, PSA 81.91, QED 0.33
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(C3CC(c4ccc([N+](=O)[O-])cc4)=NN3)cc2)ccn1
InChIKey: RIDYWAYUVJCNDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.43, ALogP 3.58, HBA 7, HBD 2, PSA 118.75, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OCc1nc(C)c(C)nc1C
InChIKey: UYTFRJCHJYGHOL-QZQOTICOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 665.88, ALogP 8.01, HBA 8, HBD 2, PSA 107.49, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)c1nccs1
InChIKey: GSLUDBOIFWCRJT-QKDODKLFSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as substrate after 60 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 676.82, ALogP 1.79, HBA 9, HBD 6, PSA 209.12, QED 0.04
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc[nH]3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: FVBZXKOSEIRNSU-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 bromodomain 2 (342 to 460 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.44, ALogP 4, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1OC
InChIKey: YEBLHQOXFSBDCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 453.84, ALogP 5.33, HBA 7, HBD 1, PSA 116.73, QED 0.31
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(CC3CC3)c2)c1)c1ccccc1
InChIKey: KARDSHKKBLFUKZ-QYBDOPJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 506.55, ALogP 4.88, HBA 6, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)OCc5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: IUXZJQJIZXIMIP-FUKCFPEZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 555.62, ALogP 3.73, HBA 6, HBD 2, PSA 104.14, QED 0.59
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cnc4ccccc4c3)c12
InChIKey: JFRURFNNTUDHLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2CCCCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: CFTIJALKSHXVNU-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 478.6, ALogP 3.97, HBA 7, HBD 1, PSA 90.9, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3F)CC2)CC1
InChIKey: WYSIPWHAEGOWSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 539.61, ALogP 3.29, HBA 6, HBD 0, PSA 97.61, QED 0.5
Compound (SMILES): O=C(Cc1ccc(C2CC2)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: UZGLRIDSOPLPQJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.39, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
InChIKey: REEJHXFEIZURCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 673.7, ALogP 5.55, HBA 8, HBD 2, PSA 126.9, QED 0.26
Compound (SMILES): COc1ccc2c(c1)nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C
InChIKey: KFIKEYZGNDJFAU-KRWDZBQOSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as decrease in histone H3 citrulination incubated for 3 hrs in presence of ionomycin/CaCl2 by SDS-PAGE analysis
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.52, ALogP 2.61, HBA 6, HBD 4, PSA 121.13, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: YJOAWAMPIOSLEV-FRUOCRLFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 752.93, ALogP 4.22, HBA 9, HBD 3, PSA 169.44, QED 0.33
Compound (SMILES): CCCCn1cnc2c(Nc3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: FNTQVQIFZYLQGX-JCNLHEQBSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.51, ALogP 4.05, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C#N)cc1
InChIKey: PVSVGRCSLUMZQM-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.59, ALogP 6.09, HBA 4, HBD 0, PSA 65.69, QED 0.42
Compound (SMILES): COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(C)cc23)ccn1
InChIKey: RIKZRSJVZWKHNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.92, ALogP 5.18, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)nc3)n2)cc1
InChIKey: NKCMBXOIBIVSTB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.41, ALogP 2.99, HBA 8, HBD 1, PSA 104.05, QED 0.53
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)n1
InChIKey: XGPNCPKVIDLLOB-IADCTJSHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 594.53, ALogP 3.74, HBA 7, HBD 1, PSA 128.52, QED 0.43
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: OBUCNGYFEHMNAD-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.47, ALogP 2.49, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): O=c1ccc2cccc(Cl)c2[nH]1
InChIKey: JNXUGJMCFLONJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 179.61, ALogP 2.18, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): O=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-CYBMUJFWSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH 7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono-or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at rt for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at rt. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)N[C@H](C(=O)NCc2ccccc2)c2ccccc2)c1
InChIKey: UODLCALQMLCRFN-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 439.49, ALogP 2.14, HBA 5, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NHGRKXZHKYIRDE-KWOGAXPASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1765.14
Compound (SMILES): O=C(Nc1ccccc1-n1cc(-c2ccccc2)nn1)c1ccccc1
InChIKey: PWPQYHFUVPQSBU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 340.39, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WTBQTJHVIGFXGB-SZOMIKIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes preincubated for 1 hr measured after 1hr by scintillation counting method
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 641.73, ALogP 0.3, HBA 7, HBD 8, PSA 221.53, QED 0.09
Compound (SMILES): N#CC1=C(N)N=C2SC(=S)NN2C1c1ccc([N+](=O)[O-])cc1
InChIKey: VGIIWIPEGXSQHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.37, ALogP 1.54, HBA 8, HBD 2, PSA 120.58, QED 0.48
Compound (SMILES): Nc1nc(N2CCC(N3C[C@@H]4C[C@H](O)CN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: ADXOZOVNROKIEM-FHWLQOOXSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 using 4-methylumbelliferyl beta-D-N,N',N'' triacetylchitotrioside as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.97, ALogP 1.37, HBA 7, HBD 3, PSA 97.54, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/COc2ccc(cc2)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AHFMFKCHYKSEKN-ROBPMZDNSA-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 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1432.74
Compound (SMILES): CC1(CC(F)(F)F)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: PNMGTDVFGLZVQH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 327.33, ALogP 3.63, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): Cn1ncc2c(NC3(c4ccc(C(F)(F)F)cc4)CC3)nc(O)nc21
InChIKey: POCPHRUWUHRAHA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory Activity Assay (Lab A): In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. Rhesus PDE2A3 was amplified from rhesus macaque brain cDNA (Biochain Institute, Hayward, Calif.) using primers based on human PDE2A sequence (accession NM_002599.3) where the forward primer containing a Kozak consensus was 5′-gccaccatggggcaggcatgtggc-3′ and the reverse primer was 5′-tcactcagcatcaaggctgca-3′. Amplification with Easy-A High-Fidelity PCR cloning enzyme (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 52° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.3-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. A consensus sequence was developed from multiple clones and then deposited into GenBank (EU812167). AD293 cells (Stratagene, La Jolla, Calif.) with 70-80% confluency were transiently transfected with rhesus PDE2A3/pcDNA3.3-TOPO using Lipofectamine 2000 according to manufacturer specifications (Invitrogen, Carlsbad, Calif.). Cells were harvested 48 hours post-transfection and lysed by sonication (setting 3, 10×5 sec pulses) in a buffer containing 20 mM HEPES pH 7.4, 1 mM EDTA and Complete Protease Inhibitor Cocktail Tablets (Roche, Indianapolis, Ind.). Lysate was collected by centrifugation at 75,000×g for 20 minutes at 4° C. and supernatant utilized for evaluation of PDE2 activity.
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.32, ALogP 3.19, HBA 6, HBD 2, PSA 75.86, QED 0.76
Compound (SMILES): N#Cc1ccccc1CNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: VUICJISLOSHCML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.42, ALogP 1.94, HBA 6, HBD 2, PSA 99.81, QED 0.71
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNCC2
InChIKey: PHOVPHVCAJYUNY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 395.47, ALogP 4.2, HBA 5, HBD 2, PSA 67.24, QED 0.48
Compound (SMILES): Oc1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1
InChIKey: ZJDNVCHCHHQZFO-FYJGNVAPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 319.36, ALogP 4.43, HBA 4, HBD 2, PSA 62.05, QED 0.54
Compound (SMILES): COc1cc(/C=C/c2ccc(OS(=O)(=O)[C@H]3C[C@H]4O[C@@H]3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)cc(OC)c1
InChIKey: XHKLZVBLMBBATN-DSCIQARCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 598.67, ALogP 6.14, HBA 8, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): Cc1sc(C(=O)NCc2ccccc2C(F)(F)F)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: WDGLTPTVGIOJHF-HOCLYGCPSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.45, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](NCC(=O)O)CC1
InChIKey: UPOHPTDDNIQADZ-KDURUIRLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 457.53, ALogP 4.63, HBA 7, HBD 3, PSA 115.29, QED 0.37
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C
InChIKey: ZWBXDTPGJLLDCM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 391.85, ALogP 4.78, HBA 4, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: GFPTWBKGJXSXGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1637 nM (pChEMBL 5.789999961853027)
Descriptors: MW 394.92, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)Nc4ccccc4C)c(C(C)C)cc3CC[C@@H]12
InChIKey: GZXCOTIIWVSSDZ-FPXNKKITSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)/C=C/CN(C)C)n1
InChIKey: PBUXJOZGADIDJZ-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: HBWDGMCCLIOMLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 574.73, ALogP 6.5, HBA 6, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki > 7400 nM (pChEMBL 5.13100004196167)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LELPHLASVPCEJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 284.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.59, ALogP 3.61, HBA 4, HBD 2, PSA 98.49, QED 0.53
Compound (SMILES): Cl.NCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: PXDAKLXDIDIPLW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.73, ALogP 3.51, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1C(=O)CCC(NC(=O)c2ccc3ccccc3c2)C1=O
InChIKey: HGGNQLDHWIFNKJ-JWXWCWAGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.45, ALogP 0.23, HBA 7, HBD 3, PSA 142.11, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UGEDYCZHWKTZHO-SDHOMARFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 586.73, ALogP 3.35, HBA 7, HBD 3, PSA 143.14, QED 0.34
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCCCCCCNC(=O)Oc3cccc(-c4ccccc4)c3)cc12
InChIKey: ULYDWWCBMGZSOG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 541.69, ALogP 7.02, HBA 4, HBD 3, PSA 92.45, QED 0.14