lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: HBUAOMASWHOWJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.58, ALogP 3.67, HBA 9, HBD 3, PSA 90.89, QED 0.55
Compound (SMILES): C[C@@]1(c2cc(CNCC(F)F)c(F)cc2F)CCSC(N)=N1
InChIKey: FYKSUJGCXDMRJR-AWEZNQCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.37, ALogP 2.99, HBA 4, HBD 2, PSA 50.41, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ccnc12
InChIKey: GVUNIJCXLHRUNZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 367.32, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): C[C@@H]1NS(=O)(=O)c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc21
InChIKey: BYXNEKGOGSKHAW-RWSFTLGLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integrated beta-lactamase reporter gene under control of sis-inducible element by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.46, ALogP 1.18, HBA 8, HBD 3, PSA 152.13, QED 0.68
Compound (SMILES): CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: SFMBSJPYTWPKHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.43, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1ccccc1
InChIKey: BEOSAMSFLBKFHO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Oc1ccc(N2CCNCC2)c2c1OCCO2
InChIKey: WEYXUHPIPVELRK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 236.27, ALogP 0.57, HBA 5, HBD 2, PSA 53.96, QED 0.75
Compound (SMILES): CN(C)Cc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: LYCCCRFBRDLGGA-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.4, ALogP 2.87, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: SLCMUVLWXWASLE-LVXPXGLXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 976.19, ALogP 0.95, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N
InChIKey: QZFHIXARHDBPBY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.39, ALogP 2.56, HBA 9, HBD 3, PSA 146.86, QED 0.45
Compound (SMILES): COCCCc1ccc2oc(-c3ccc(OC)c(OC)c3)cc2c1
InChIKey: CUEPJIGXQLIOIK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes preincubated for 5 mins followed by addition of NADPH generating system measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.39, ALogP 4.7, HBA 4, HBD 0, PSA 40.83, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: NPTUUUXCZCQNQS-QGHHPUGFSA-N
Target: ADAM metallopeptidase with thrombospondin type 1 motif 4 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0A8C0SKI4
Assay: Shift AlphaScreen Assay : The AlphaScreen Assay is modified to include the testing of inhibitors against ADAMTS-5 in the presence of 50% Lewis rat plasma in order to determine the effects of plasma protein binding on inhibitor potency. The ratio between the IC50 of the inhibitor against ADAMTS-5 in 50% Lewis rat plasma versus the IC50 of the inhibitor in buffer is calculated and is described as the plasma shift of the inhibitor. The assay is completed in the same manner using 10 nM ADAMTS-5 instead of 2.1 nM. A similar assay is used with dog ADAMTS-4 in the presence of 25% dog plasma.
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 383.37, ALogP 1.99, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIKey: DRKYMKSMHOHHEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 460, ALogP 4.37, HBA 4, HBD 3, PSA 85.43, QED 0.44
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
InChIKey: OXHKHNQYCDYUIU-AQPYCOETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 459.92, ALogP 1.44, HBA 10, HBD 3, PSA 122.39, QED 0.4
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NCCO
InChIKey: VCIWHWASQAFMAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of recombinant human Carbonic anhydrase 5B assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 445.57, ALogP 2.59, HBA 6, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1cccc2cccnc12.Cl
InChIKey: CZQBVUQTVSEYGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 336.41, ALogP 4.28, HBA 3, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1cc2ccccn2n1
InChIKey: ASYRWYXXPRLTPR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4 receptor expressed in CHO cell membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.54, ALogP 3.01, HBA 6, HBD 1, PSA 62.11, QED 0.49
Compound (SMILES): Clc1cccc(-c2cnc3ccc(N4CCC(N5CCCCC5)CC4)nn23)c1
InChIKey: CEHSVNYYAPNMFI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.94, ALogP 4.5, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: BRWPGVRHKIWLEW-HKBQPEDESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 623.78, ALogP 6.14, HBA 6, HBD 5, PSA 138.34, QED 0.07
Compound (SMILES): C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: WNEODWDFDXWOLU-QHCPKHFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 664.81, ALogP 3.57, HBA 11, HBD 2, PSA 120.99, QED 0.31
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCC(O)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: LLHGUSJJGJYSJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of Halo-tagged histone H4 binding to C-terminally NanoLuc luciferase conjugated human BRPF2 BD (560 to 666 residues) expressed in human HCT116 cells after 4 to 24 hrs by BRET assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 470.53, ALogP 3.1, HBA 7, HBD 1, PSA 87.78, QED 0.46
Compound (SMILES): COc1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1OC
InChIKey: YTGYWPTWNBGCLG-UHFFFAOYSA-N
Target: Nucleotide triphosphate diphosphatase NUDT15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NV35
Assay: Inhibition of human His-tagged NUDT15 expressed in bacterial expression system after 1 hr by malachite green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 3.6, HBA 8, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Oc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: NEPAUANNQZYAPP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK G1202R mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.46, ALogP 4.52, HBA 6, HBD 2, PSA 72.2, QED 0.54
Compound (SMILES): CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCOCC1
InChIKey: BMSOROVJUNRKSM-IZLXSDGUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.71, ALogP 4.66, HBA 5, HBD 2, PSA 49.42, QED 0.55
Compound (SMILES): CCn1nnc(CN2CCN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)CC2)n1
InChIKey: YTJGHXTUOUBWHF-BFLUCZKCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.62, ALogP 2.05, HBA 8, HBD 2, PSA 99.41, QED 0.5
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccc[nH]1
InChIKey: UFNVFMUJEGROII-HINBXAKRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 223.28, ALogP 3.47, HBA 1, HBD 1, PSA 32.86, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc(Cl)c1
InChIKey: IASOQADGKVJCGU-VOTSOKGWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver CYP2C9 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 243.69, ALogP 3.63, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCC(O)CO)C(=O)N2
InChIKey: GIEDBGFYGHINFT-LCLDVOFVSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant Hck (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 381.39, ALogP 1.56, HBA 7, HBD 4, PSA 112.41, QED 0.46
Compound (SMILES): COc1ccc(C(F)(F)F)cc1COc1ccc(CCC(=O)O)cc1C
InChIKey: UUOBFCXKSUXTJS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat FFA1 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.35, ALogP 4.62, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1
InChIKey: LSGNVZAEAAZOEH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of GST tagged human recombinant HDAC4 (H86 to 31G) expressed in Baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.57, ALogP 4.15, HBA 7, HBD 3, PSA 127.82, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H]3CSSC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC2=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N3)C(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UMNQTBNJKUNGLZ-QUWXLVOKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 3982.63
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3cccc(C(N)=O)c3)CC2)nc2ccsc12
InChIKey: SYSSHRQNMMNEQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 >= 5260 nM (pChEMBL 5.2789998054504395)
Descriptors: MW 526.67, ALogP 5.58, HBA 8, HBD 3, PSA 125.95, QED 0.27
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: FTGAOPZDJRWUTG-FRSZACSASA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.37, ALogP 2.39, HBA 7, HBD 3, PSA 95.04, QED 0.37
Compound (SMILES): c1cc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)ccc1OCCCN1CCCC1
InChIKey: YMYJXFUPMPMETB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 449.6, ALogP 5.22, HBA 6, HBD 0, PSA 50.97, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1
InChIKey: DYIRSNMPIZZNBK-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 369.41, ALogP 2.4, HBA 8, HBD 1, PSA 102.39, QED 0.58
Compound (SMILES): CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: GJXLTDYVVAFRPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.52, ALogP 3.66, HBA 6, HBD 3, PSA 85.52, QED 0.5
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: JZITTWLVHKXCFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT expressed in rat brain synaptosomes assessed as decrease in incorporation of [3H]serotonin measured after 15 mins by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.97, ALogP 4.2, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIKey: JGYPSIUZIQZSFE-LKXRKSRJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Reversible inhibition of human liver cathepsin L peincubated for 30 mins followed by addition of 7 uM of substrate Z-FR-MCA measured after 10 mins by spectrofluorimetric method
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 527.44, ALogP 5.39, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIKey: RWWYLEGWBNMMLJ-YSOARWBDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of his tagged SARS-CoV-2 nsp12 in HEK-293T cells cotransfected with pCoV-GLuc incubated for 24 hrs in the presence of coelenterazine-h by Gaussia luciferase reporter assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 602.59, ALogP 2.31, HBA 13, HBD 4, PSA 203.55, QED 0.16
Compound (SMILES): CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12
InChIKey: RPBMXJHQYJLPDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 bromodomain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 333.39, ALogP 3.4, HBA 4, HBD 1, PSA 63.47, QED 0.74
Compound (SMILES): Cc1c(-c2ccncc2)n[nH]c1CNc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: WGESQHUBLPGDDK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of recombinant human full length GST-tagged GRK5 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.32, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncc2C(N)=O)c1
InChIKey: SAOLOOUJAPMGFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in EPO-induced STAT5A phosphorylation pretreated for 30 mins followed by EPO addition measured after 10 mins by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.44, ALogP 3.66, HBA 5, HBD 4, PSA 109.14, QED 0.44
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3Cc2c(F)cccc2F)c1
InChIKey: XRFPDVNCPJCKCN-IAGOWNOFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.42, ALogP 3.97, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCCN1CCCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: QLRIUZVNMLEJEJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.38, ALogP 1.65, HBA 5, HBD 2, PSA 65.04, QED 0.83
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: FDAGDZVCWKCEEX-NGYIUDBNSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 597.7, ALogP 5.23, HBA 4, HBD 4, PSA 135.51, QED 0.14
Compound (SMILES): Cc1nc(N(C2CCCC2)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: DEUZACBXMBZZRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 504.71, ALogP 5.15, HBA 9, HBD 2, PSA 82.1, QED 0.46
Compound (SMILES): O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SUFXXEIVBZJOAP-RUZDIDTESA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 499.06, ALogP 5.56, HBA 6, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: KDOQEEMQPHIANX-REWPJTCUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 539.53, ALogP 5.45, HBA 7, HBD 1, PSA 84.48, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
InChIKey: RFAZNTABYJYOAR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 incubated for 45 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 1.37, HBA 4, HBD 3, PSA 89.87, QED 0.55
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIKey: DVLXULKETFKWBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.35, ALogP 5.11, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: XURALSVDCFXBAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length recombinant human His-tagged BTK expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 625.69, ALogP 5.53, HBA 10, HBD 5, PSA 164.83, QED 0.13
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-IBGZPJMESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C6COC6)CC5)c(C)c4)nc32)C1
InChIKey: AEGUMSWRCVNPKS-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 661.21, ALogP 4.67, HBA 9, HBD 1, PSA 106.61, QED 0.37
Compound (SMILES): C[C@@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: WNEODWDFDXWOLU-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to wild-type human full length BTK (M1 to S659 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 664.81, ALogP 3.57, HBA 11, HBD 2, PSA 120.99, QED 0.31
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
InChIKey: PRQMBGDYXWVEHE-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.35, ALogP 1.37, HBA 8, HBD 2, PSA 128.08, QED 0.77
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ncn(CC(F)(F)F)n2)CC1
InChIKey: XHKFAGUYZWCZRZ-BFLUCZKCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.61, ALogP 3.2, HBA 7, HBD 2, PSA 86.52, QED 0.45
Compound (SMILES): CCCCN(C)S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: WGAJDNFRQOWUQD-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Caliper Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 365.5, ALogP 2.23, HBA 5, HBD 1, PSA 82.19, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2-c2cccnc2)cc1
InChIKey: WNLCPKGSLCCXOI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 517.59, ALogP 3.99, HBA 8, HBD 2, PSA 141.06, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: NYPHNXBBMJRKSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 381.48, ALogP 2.63, HBA 5, HBD 0, PSA 45.25, QED 0.77
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1
InChIKey: SADFFAQSWHTWLL-RVQWGROCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Competitive binding affinity to human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells assessed as W84 pIC50 at 4 nM after 2 hrs by liquid scintillation counting assay
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 627.79, ALogP 4.27, HBA 7, HBD 3, PSA 128.67, QED 0.23
Compound (SMILES): CN(C)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: KKMDVAKOVBBMGZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.27, ALogP 4.01, HBA 4, HBD 3, PSA 81.67, QED 0.26
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: QSXMGLLVLGBRNL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT expressed in rat brain synaptosomes assessed as decrease in incorporation of [3H]serotonin measured after 15 mins by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.39, ALogP 4.54, HBA 3, HBD 2, PSA 65.2, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: IUPMHWHSXMGAAF-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 573.74, ALogP 6.12, HBA 9, HBD 1, PSA 108.21, QED 0.25
Compound (SMILES): FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12
InChIKey: FMTZJHHPYOHWNQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.29, ALogP 3.82, HBA 6, HBD 3, PSA 91.66, QED 0.52
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: OBFGRWOUNPRHNH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 473.44, ALogP 4.74, HBA 6, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): Cl.NCCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: LULFXSAQYUXLLH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Allosteric modulation of human urotensin-2 receptor expressed in HEK293 cells assessed as change in URP-induced G12 activation by measuring URP pEC50 at 10'-5 M preincubated for 30 mins followed by URP addition by BRET assay (Rvb = 6.75 +/- 0.19 No_unit)
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.62, ALogP 6.06, HBA 4, HBD 2, PSA 82.16, QED 0.28
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: ZQZRVLFBPXQREF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB incubated for 15 mins measured after 30 mins by luminescence-Glo assay
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): O=C(c1ccccc1)N1C[C@H]2OC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: KEVICIVUCJDWDH-BTNQZZBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 456.59, ALogP 3.74, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): Cc1cccc(Cl)c1-c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1
InChIKey: SHKOYYABTMCHBH-BGYRXZFFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Cimetidine from human H2 receptor expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 501.12, ALogP 5.31, HBA 5, HBD 1, PSA 61.61, QED 0.5
Compound (SMILES): COCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: NENJFZKQHYXRDQ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Binding affinity to partial length human HIPK1 (M146 to I555 residues) expressed in mammalian expression system by kinome scan assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.51, ALogP 2.63, HBA 8, HBD 2, PSA 116.43, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: LUHGNQLUGTWNCL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 504.59, ALogP 4.86, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-JKSUJKDBSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3 using ERMRPRKRQGSVRRRV as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: HBUAOMASWHOWJB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 424.58, ALogP 3.67, HBA 9, HBD 3, PSA 90.89, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ccnc12
InChIKey: GVUNIJCXLHRUNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.32, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): C[C@@H]1NS(=O)(=O)c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc21
InChIKey: BYXNEKGOGSKHAW-RWSFTLGLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.46, ALogP 1.18, HBA 8, HBD 3, PSA 152.13, QED 0.68
Compound (SMILES): CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: SFMBSJPYTWPKHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 352.43, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1ccccc1
InChIKey: BEOSAMSFLBKFHO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Oc1ccc(N2CCNCC2)c2c1OCCO2
InChIKey: WEYXUHPIPVELRK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 236.27, ALogP 0.57, HBA 5, HBD 2, PSA 53.96, QED 0.75
Compound (SMILES): CN(C)Cc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: LYCCCRFBRDLGGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.4, ALogP 2.87, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N
InChIKey: QZFHIXARHDBPBY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver microsomes CYP2C19 using S-mephenytoin as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.39, ALogP 2.56, HBA 9, HBD 3, PSA 146.86, QED 0.45
Compound (SMILES): COCCCc1ccc2oc(-c3ccc(OC)c(OC)c3)cc2c1
InChIKey: CUEPJIGXQLIOIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes preincubated for 5 mins followed by addition of NADPH generating system measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 326.39, ALogP 4.7, HBA 4, HBD 0, PSA 40.83, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: NPTUUUXCZCQNQS-QGHHPUGFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Fluorescence Assay: A continuous assay is used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin, Mca), which is quenched by energy transfer to a 2,4-dinitrophenyl group. The substrate is the peptide Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH. When the peptide is cleaved by MMP a large increase in fluorescence is observed. The source of the enzyme for this assay is full-length, recombinant, human pro-MMP-2 expressed in Chinese Hamster Ovary (CHO) cells that is subsequently activated by an organomercurial compound, 4-aminophenyl mercuric acetate (APMA). APMA is removed through a desalting column (MMP-2 Calbiochem catalog number PF023). The assay buffer consists of 100 mM Tris-HCl (pH 7.5), 100 mM NaCl, 10 mM CaCl2 and 10 uM human serum albumin Each well of the 96-well plates consists of a 100 uL reaction mixture consisting of assay buffer, MMP (final concentration of 0.2 nM, prepared by diluting in assay buffer).
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 383.37, ALogP 1.99, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
InChIKey: OXHKHNQYCDYUIU-AQPYCOETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Enhancing of [3H]mazindol binding to recombinant human NET expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.92, ALogP 1.44, HBA 10, HBD 3, PSA 122.39, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1cc2ccccn2n1
InChIKey: ASYRWYXXPRLTPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 439.54, ALogP 3.01, HBA 6, HBD 1, PSA 62.11, QED 0.49
Compound (SMILES): Clc1cccc(-c2cnc3ccc(N4CCC(N5CCCCC5)CC4)nn23)c1
InChIKey: CEHSVNYYAPNMFI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.94, ALogP 4.5, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: WNEODWDFDXWOLU-QHCPKHFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 664.81, ALogP 3.57, HBA 11, HBD 2, PSA 120.99, QED 0.31
Compound (SMILES): COc1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1OC
InChIKey: YTGYWPTWNBGCLG-UHFFFAOYSA-N
Target: Inosine triphosphate pyrophosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY32
Assay: Inhibition of human His-tagged ITPase expressed in bacterial expression system after 1 hr by malachite green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 3.6, HBA 8, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Oc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: NEPAUANNQZYAPP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 386.46, ALogP 4.52, HBA 6, HBD 2, PSA 72.2, QED 0.54
Compound (SMILES): CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCOCC1
InChIKey: BMSOROVJUNRKSM-IZLXSDGUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.71, ALogP 4.66, HBA 5, HBD 2, PSA 49.42, QED 0.55
Compound (SMILES): CCn1nnc(CN2CCN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)CC2)n1
InChIKey: YTJGHXTUOUBWHF-BFLUCZKCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 489.62, ALogP 2.05, HBA 8, HBD 2, PSA 99.41, QED 0.5
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccc[nH]1
InChIKey: UFNVFMUJEGROII-HINBXAKRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 223.28, ALogP 3.47, HBA 1, HBD 1, PSA 32.86, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc(Cl)c1
InChIKey: IASOQADGKVJCGU-VOTSOKGWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver CYP2C19 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 243.69, ALogP 3.63, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCC(O)CO)C(=O)N2
InChIKey: GIEDBGFYGHINFT-LCLDVOFVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinE expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 381.39, ALogP 1.56, HBA 7, HBD 4, PSA 112.41, QED 0.46
Compound (SMILES): COc1ccc(C(F)(F)F)cc1COc1ccc(CCC(=O)O)cc1C
InChIKey: UUOBFCXKSUXTJS-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor by FLIPR assay
Measurement: EC50 = 25312 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.35, ALogP 4.62, HBA 3, HBD 1, PSA 55.76, QED 0.77