lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: LEGQBTRPHGOTTN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.51, ALogP 4.38, HBA 5, HBD 0, PSA 72.27, QED 0.44
Compound (SMILES): O=C(COc1cccc(-c2ccoc2)c1)Nc1ccc(Cl)cc1C(=O)O
InChIKey: BKOKVEAXWGGKAT-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 9.8 nM human tPA substrate addition for 15 mins using 67 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 371.78, ALogP 4.32, HBA 4, HBD 2, PSA 88.77, QED 0.67
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCOCC2)c1
InChIKey: FYHZELWOVJKBPP-IBGZPJMESA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 519.68, ALogP 3.82, HBA 9, HBD 1, PSA 87.89, QED 0.36
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)c2cc1OCCOC
InChIKey: GWVUCXTYNJIWGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding affinity to PDGFRalpha (unknown origin)
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 530.63, ALogP 3.39, HBA 10, HBD 0, PSA 94.96, QED 0.25
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCOc2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: KCUHFUCEFBESAA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 525.69, ALogP 5.7, HBA 6, HBD 2, PSA 89.13, QED 0.29
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N5CC(F)(F)C5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: UKKZERIYCRPWJR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 801.3, ALogP 6.99, HBA 8, HBD 1, PSA 107.1, QED 0.23
Compound (SMILES): COc1cccc2cc(-c3ccc(Br)nn3)c(=O)oc12
InChIKey: XXOJEQAXZNXTCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.14, ALogP 3.02, HBA 5, HBD 0, PSA 65.22, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)n2ccnc2c1=O
InChIKey: ZCDPMBRRVJDTNM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.85, ALogP 3.53, HBA 5, HBD 1, PSA 68.4, QED 0.58
Compound (SMILES): CC(=O)N1CC(CC(=O)NO)(N(C)S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CQHGYKTVCAZGFO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 512.59, ALogP 2.24, HBA 7, HBD 2, PSA 129.14, QED 0.35
Compound (SMILES): COCCN(C1(C(=O)NO)CN(C(=O)C(C)C)C1)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: RASNTKQSEAFGRK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 570.67, ALogP 2.5, HBA 8, HBD 2, PSA 138.37, QED 0.26
Compound (SMILES): N#Cc1cccc(C[C@@H]2C(=O)Nc3cc(Cl)ccc3C(=O)N2Cc2ccc(C(=O)O)cc2)c1
InChIKey: VYFYFDXEIONNJN-JOCHJYFZSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.89, ALogP 4.12, HBA 4, HBD 2, PSA 110.5, QED 0.6
Compound (SMILES): COCCCN1CCC(CNC(=O)c2cccc3nc(C(C)C)nn23)CC1
InChIKey: KERBGTVWVQJUGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 373.5, ALogP 2.33, HBA 6, HBD 1, PSA 71.76, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1OC
InChIKey: HQTJYLZBKXSBEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.46, ALogP 4.06, HBA 6, HBD 2, PSA 89.79, QED 0.26
Compound (SMILES): COc1cc2c(cc1-c1cnc3ccc(-c4ccnc5[nH]ccc45)cn13)CNC2
InChIKey: IQTLSOGTQGJADC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.44, ALogP 4.16, HBA 5, HBD 2, PSA 67.24, QED 0.49
Compound (SMILES): CCCCOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCC
InChIKey: AUOORERGZBGZSB-FRMWMBFKSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 596.72, ALogP -3.64, HBA 15, HBD 9, PSA 260.61, QED 0.09
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccnc4ccccc34)nn2C2CCOCC2)C1
InChIKey: BGBBSIXSMDQYCB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.46, ALogP 3.35, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): O=C1NCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: MUVYYQQLOKRDQS-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 345.35, ALogP 2.46, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): Cc1cc2c(o1)c(C(=O)NCc1ccc(F)cc1)cc1nc(Nc3c(Cl)cncc3Cl)[nH]c12
InChIKey: SBHNLGPCLQHRKI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.32, ALogP 6.13, HBA 5, HBD 3, PSA 95.84, QED 0.28
Compound (SMILES): CCOc1ccc(C(C)=O)cc1-c1cccc(-c2nn[nH]n2)c1
InChIKey: XRDCFDYQIVETFM-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length CBP bromodomain (R1081 to G1197 residues) expressed in bacterial expression system measured after 1 hr by bromoscan method
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 308.34, ALogP 3.14, HBA 5, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) using alphaKG as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): COc1cc2c(NC3CC4(CCN(C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: UDDYBHJZHUMVFR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.7, ALogP 5.96, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): O=c1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIKey: ABNCFPYCMDGBQM-SFTDATJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.91, ALogP 4.66, HBA 5, HBD 1, PSA 68.01, QED 0.39
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(C)C)c1
InChIKey: NKKOQEOUJLZLJY-AOVMBRBZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1155.54
Compound (SMILES): O=C(NCB(O)O)S(=O)(=O)c1cc(Cl)cc(-c2nnn[nH]2)c1
InChIKey: DBGVEPOPIFWWLP-UHFFFAOYSA-N
Target: Beta-lactamase 1 (SINGLE PROTEIN), Bacillus cereus
UniProt: P00809
Assay: Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 345.53
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4cccc(F)c4)cc3)ccc12.[Br-]
InChIKey: UXMYNPRPWZGKKW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 376.41, ALogP 4.16, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)NOC
InChIKey: LUUZISKSUIVSEQ-JQIJEIRASA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of redox activity of full length N-terminal hexa-His SUMO-fused human APE1 using HEX-labeled THF oligonucleotide as substrate preincubated for 30 to 120 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 407.51, ALogP 3.7, HBA 6, HBD 1, PSA 90.93, QED 0.22
Compound (SMILES): CC1=CC(=O)C(=O)c2c1ccc1c2CCCC1
InChIKey: HLVLHKHCAQKXEK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 226.27, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)[C@H](C)C(=O)N2C
InChIKey: XWNHXTVCPNRSTM-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.6, ALogP 2.63, HBA 8, HBD 2, PSA 102.93, QED 0.65
Compound (SMILES): O=C(O)CS(=O)(=O)c1cccc(OCc2ccc(-c3ccccc3)cc2)c1
InChIKey: QJAFREDSIIGTDU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.44, ALogP 3.79, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2O)CC1C1CC1
InChIKey: WMZULNMVYKYGTR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.41, ALogP 3.54, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): O=C(CN1CCc2ccccc2C1c1ccccc1)NO
InChIKey: HXOSUHJCHXFHKI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 2.14, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OCC(CS(C)(=O)=O)N3S(C)(=O)=O
InChIKey: KSUXXBLOPRDREE-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC[C@@H]4CO)cc(Cl)cc32)cc(C)c1F
InChIKey: UKALPTMNBJSPPH-HXUWFJFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.01, ALogP 3.86, HBA 6, HBD 2, PSA 56.56, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1cnc2c(c1)-c1c[nH]c(=O)c3c1c(cn3C)CN2c1ccc(F)cc1F
InChIKey: UNTTVZIWAZCFHQ-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 471.49, ALogP 3.62, HBA 6, HBD 2, PSA 100.09, QED 0.47
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN4CCN(C)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: KZZDDXBCJROTIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.67, ALogP 3.93, HBA 9, HBD 1, PSA 95.31, QED 0.37
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NC1CCC1
InChIKey: QXWVFTRKMJOUAI-HKNKBGDBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 371.61, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)c2cc3nc(Nc4c(Cl)cccc4Cl)[nH]c3c3c2OC(C)(C)C3)cn1
InChIKey: SSBJJDLESFJTIR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 498.37, ALogP 5.98, HBA 6, HBD 3, PSA 101.16, QED 0.31
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CN(C)C2
InChIKey: DRTOCQUQJDNMBT-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.47, ALogP 4.5, HBA 5, HBD 1, PSA 58.45, QED 0.49
Compound (SMILES): CC(C)C1C(=O)N(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: PCTXSELXVWKARP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.87, ALogP 5.03, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COC(=O)c1cncc(NS(=O)(=O)c2cc(Cl)ccc2OC)c1
InChIKey: AXSANZPLIQVYDN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.79, ALogP 2.33, HBA 6, HBD 1, PSA 94.59, QED 0.83
Compound (SMILES): CC1CCC(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)CC1
InChIKey: RSMJVVJBNQOZIS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.48, ALogP 3.33, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)C1CCCCC1
InChIKey: NMCVPEJUMMHCIJ-YADAZJFLSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 847.11, ALogP 1.21, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): COc1cc2c(OC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: YCBBMSBUNFXKDJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 479.62, ALogP 5.15, HBA 7, HBD 0, PSA 60.2, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2Nc2ccccc2C(C)(C)C)cc1
InChIKey: MUZZLRXXSHMNFM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.61, ALogP 8.05, HBA 3, HBD 4, PSA 90.46, QED 0.22
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)OCC(=O)Nc1cncnc1
InChIKey: ZEORIUISFWUWSW-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 324.34, ALogP 1.99, HBA 5, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): O=C(NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: WGQMAXPDHWRURR-PCYHVKPNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 740.75, ALogP 2.33, HBA 10, HBD 7, PSA 169.07, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc(Cl)c(Cl)c2)cc1F
InChIKey: HZXKYOMFVBZNGK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 523.37, ALogP 3.99, HBA 8, HBD 2, PSA 102.44, QED 0.5
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(Cc3ccccc3)CC(N3CCCC3)C21
InChIKey: QXOWFZHOOCQUMY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 488.46, ALogP 4.11, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): CCOc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: OMQWWRBNFWPIRR-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 84980 nM (pChEMBL 4.070000171661377)
Descriptors: MW 269.3, ALogP 4.16, HBA 3, HBD 0, PSA 52.37, QED 0.46
Compound (SMILES): CCOc1ccc(C(C)=O)cc1Nc1ccc2c(c1)N(S(C)(=O)=O)CC2
InChIKey: RQTBYFUCRQFPAU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length CBP bromodomain (R1081 to G1197 residues) expressed in bacterial expression system measured after 1 hr by bromoscan method
Measurement: Kd = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 374.46, ALogP 3.35, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCC1CN(Cc2ccccc2C(=O)O)c2ccccc2N1C(C)=O
InChIKey: DTFGOCGCZQXHFS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 3.54, HBA 3, HBD 1, PSA 60.85, QED 0.93
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccc(OC)cc3)cn2)s1
InChIKey: KHNXDVJTAUGGRL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 480.59, ALogP 5.73, HBA 6, HBD 1, PSA 71.11, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1cc(O)no1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: GKAMRNLJVZKSTR-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 501.56
Compound (SMILES): Fc1ccccc1C1=N[C@@H](c2ccccc2)C(=S)Nc2ccc(Cl)cc21
InChIKey: YURVBRIGXLFJIG-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 380.88, ALogP 5.81, HBA 2, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): CC[C@@H](NC(=O)N1C/C(=N/Oc2ccccc2)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: LHASZEBEQGPCFM-CJFMBICVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase pre-incubated for 10 mins before Suc-Ala-Ala-Pro-Phe-MCA substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 594.07, ALogP 4.47, HBA 7, HBD 4, PSA 155.58, QED 0.21
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: YMRKCFKUFVIBLB-ZTMLUBLPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Zika virus
UniProt: Q32ZE1
Assay: Inhibition of ZIKV NS5 MTase activity assessed as methyltransferase reaction using capped RNA substrate pre-incubated for 2.5 hrs followed by enzyme addition measured after 1 hrs by luminometer
Measurement: IC50 = 38860 nM (pChEMBL 4.409999847412109)
Descriptors: MW 574.76, ALogP 7.78, HBA 4, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): COc1cccc(CCCCCC(=O)N2CCOC2=O)c1
InChIKey: PLGPLBJDASISSM-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 291.35, ALogP 2.78, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cccnc2)c1
InChIKey: OGOXRPWCVJABIF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.34, ALogP 1.68, HBA 6, HBD 1, PSA 94.59, QED 0.84
Compound (SMILES): O=c1c2c(F)cc(Br)cc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: SAUXXEMRYNPZTK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 499.32, ALogP 5.62, HBA 6, HBD 1, PSA 77.35, QED 0.35
Compound (SMILES): Cl.O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: YVZBVFNCBJPUOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 449, ALogP 4.26, HBA 4, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1c1ccccc1Cl
InChIKey: PXPCFJPTVIKQQG-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 453.75, ALogP 4.72, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(C(N)=O)c(-c4ccc(F)cc4)oc3cc21
InChIKey: QOQBSLZONWNAKX-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.45, ALogP 3.44, HBA 4, HBD 1, PSA 93.61, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N(C)CC(N)=O)cc1
InChIKey: NWYIORJYPRTAPT-IZZNHLLZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.68, ALogP 4.77, HBA 5, HBD 1, PSA 105.3, QED 0.4
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)n1nncc1CN3S(C)(=O)=O
InChIKey: AKXKWVKQWVIUCK-LBPRGKRZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.5, ALogP 3.08, HBA 7, HBD 1, PSA 110.33, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: HUASEDVYRABWCV-NDEPHWFRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 629.82, ALogP 4.34, HBA 7, HBD 3, PSA 154.63, QED 0.14
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(O)c1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: WHAINPZSBJNYNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.45, ALogP 2.67, HBA 7, HBD 2, PSA 103.14, QED 0.44
Compound (SMILES): Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)c1
InChIKey: IAIFDVUVYFIYKI-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.51, ALogP 4.07, HBA 6, HBD 0, PSA 81.5, QED 0.54
Compound (SMILES): FC(F)(F)CCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: ZLOMTQBPDHCEQU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 285.31, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)Nc3ccccc3)cc2N1C1CC1
InChIKey: BWSFSYWBVMDPAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 152.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 1, PSA 52.65, QED 0.94
Compound (SMILES): CCn1c2ccc(Cl)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: SLCRVKJIPHMXMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 454.98, ALogP 5.19, HBA 4, HBD 1, PSA 68.17, QED 0.44
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=NN1CCCCC1
InChIKey: DUXWOSJPHSUAGR-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 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 263.73, ALogP 2.48, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(Cc2ccccc2)C(=O)N(c2cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: FJABJYQHNWUFPP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 637.67, ALogP 7.96, HBA 6, HBD 2, PSA 103.35, QED 0.19
Compound (SMILES): Nc1cccc(CNc2ccnc3oc4ccc(N)cc4c23)c1
InChIKey: ACJRYIMGNWBLFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 304.35, ALogP 3.76, HBA 5, HBD 3, PSA 90.1, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2c2nnc(C)o2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LKHSZMKEKWOCCV-YAFIIORZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 861.02, ALogP -0.61, HBA 14, HBD 8, PSA 311.14, QED 0.13
Compound (SMILES): N#Cc1ccc2nc(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)sc2c1
InChIKey: TXXZJVAHHNILKG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 415.42, ALogP 4.81, HBA 6, HBD 1, PSA 84.24, QED 0.6
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NCC3CCCCC3)cc3nc(Nc4c(Cl)cncc4Cl)[nH]c23)O1
InChIKey: HVUHLWFOUBBENH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 488.42, ALogP 6.03, HBA 5, HBD 3, PSA 91.93, QED 0.41
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)NCCO)cc2)CC1
InChIKey: MQKJJTNXRNCYQL-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.47, ALogP 3.82, HBA 5, HBD 4, PSA 108.92, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)N2CCC(c3nccs3)C2)cc1
InChIKey: XDTZVOPGBUXXID-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.43, ALogP 2.66, HBA 4, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): O=C([C@@H]1C[C@H](F)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: GWZRJTWIRVHBKY-JTSKRJEESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.37, ALogP 4.92, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CC1(C)NC(=O)c2cc(-c3ccncc3)sc2N1
InChIKey: KLLYFMFRMYWJND-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 259.33, ALogP 2.7, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: DHUOFTJYDQTLAH-CHMWQERFSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1549.92
Compound (SMILES): CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO
InChIKey: FWFGIHPGRQZWIW-BZSNNMDCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.48, ALogP 1.86, HBA 6, HBD 4, PSA 124.96, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: OQWMCYZSVUQQMN-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 379.8, ALogP 4.52, HBA 3, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)cc2)CC1
InChIKey: FPVIJPXROVKQER-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 657.67, ALogP 5.56, HBA 8, HBD 1, PSA 134.93, QED 0.28
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccnc(CCC(=O)O)c1
InChIKey: YTJFXONMFGIZSP-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.32, ALogP 3.04, HBA 5, HBD 2, PSA 107.44, QED 0.67
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc(-c5ccccc5)co4)nc(N4CCOCC4)nc32)c1
InChIKey: UVJZFLBLPWQYOO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.5, ALogP 4.06, HBA 9, HBD 1, PSA 94.13, QED 0.4
Compound (SMILES): Cc1cccc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1
InChIKey: KKYJDFYZEHZVBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 330.39, ALogP 4.69, HBA 5, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: LDVFMOHDVNOHBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 553.72, ALogP 4.65, HBA 10, HBD 3, PSA 105.57, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YCYOWXTYVQGGHS-XKGNXMRFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Binding affinity to recombinant human flag/His-tagged IL-23R (1 to 353 residues) expressed in HEK293F cells measured over 90 secs by surface plasmon resonance assay
Measurement: Kd = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1623.82
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)c(F)c1
InChIKey: BPAWJLHOPBKQCC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 443.34, ALogP 5.51, HBA 3, HBD 1, PSA 51.46, QED 0.49
Compound (SMILES): Cc1cc2c(o1)c(C(=O)Nc1ccc(C(F)(F)F)cc1)cc1nc(Nc3c(Cl)cncc3Cl)[nH]c12
InChIKey: RHXLFYLMFDIDOS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 520.3, ALogP 7.33, HBA 5, HBD 3, PSA 95.84, QED 0.23
Compound (SMILES): OC(c1ccc2c(c1)SCCN2S(O)(O)c1ccc(Cl)nc1)(C(F)(F)F)C(F)(F)F
InChIKey: AWVMDJXRUCCCPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.87, ALogP 5.68, HBA 6, HBD 3, PSA 76.82, QED 0.38
Compound (SMILES): CCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: ZUJOXCIHOKDDRE-HSZRJFAPSA-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 535.69, ALogP 3.95, HBA 8, HBD 2, PSA 102.93, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc(-c3c(C(=O)O)noc3-c3ccccc3)c2)cc(C)c1O
InChIKey: YJWODEWDNRBMBA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 5.7, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C5\CC(=O)N(CC6CCOCC6)C5=O)cc4F)cs3)CC2)nc1
InChIKey: KXMSXJIWTGDOCT-DHRITJCHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 605.74, ALogP 5.17, HBA 9, HBD 0, PSA 97.75, QED 0.24
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: YDGJKUQVMSCKTE-FOIHEVJBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1899.88
Compound (SMILES): COc1ccccc1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: VBGZDDYLPBTOBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 412.46, ALogP 3.8, HBA 5, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1OC
InChIKey: SUQCRCLGWFOJRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 434.45, ALogP 4.78, HBA 7, HBD 1, PSA 92.05, QED 0.45