lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc[nH]c(=O)c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: IPTSZVNQIPEIRY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 524.02, ALogP 4.97, HBA 5, HBD 1, PSA 73.71, QED 0.35
Compound (SMILES): Cc1cccc(F)c1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1
InChIKey: JWOUILUIZFXNIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.59, ALogP 5.47, HBA 5, HBD 1, PSA 91.02, QED 0.39
Compound (SMILES): COc1ccc2oc(C(=O)NCCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: PPHUUQGGAWURKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.54, ALogP 4.22, HBA 5, HBD 1, PSA 71.78, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(c1)C(=NNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: YFIAZKQVDUGQJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 3549.5 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.41, ALogP 1.04, HBA 5, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1O
InChIKey: MVEAVGBUWLPXGW-IBGZPJMESA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 502.59, ALogP 2.73, HBA 6, HBD 6, PSA 149.02, QED 0.14
Compound (SMILES): CCCNC(=O)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: DYWVNNDLZNHEAD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.44, ALogP 3.76, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: HVWGDTZHZGZLNQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF preincubated for 10 mins followed by biotin-labeled H4K16 substrate addition measured after 30 mins in presence of acetyl-CoA by alphascreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.61, ALogP 5.35, HBA 5, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): O=C(O)COc1ccc(/C=C2\NC(=O)NC2=O)cc1I
InChIKey: ALXJLCAFBGOZNO-YWEYNIOJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.12, ALogP 0.93, HBA 4, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): O=C1C2CCCC2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: ZSDLULFCEDZUGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.57, ALogP 3.59, HBA 5, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1CCc2cc(CCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: AFEOSDDRQFZPOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.58, ALogP 5.39, HBA 4, HBD 0, PSA 49.58, QED 0.44
Compound (SMILES): COc1cc2c(N3CCN(C(=O)C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: MFAAFKAELXSNAX-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 510.68, ALogP 3.41, HBA 8, HBD 0, PSA 74.27, QED 0.48
Compound (SMILES): CN(C)C(=O)CNCCc1cccc(OCCCC(C)(F)F)c1.Cl
InChIKey: JYYAUWOSKJTOAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel tail current by plate-based planar patch clamp assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.4, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCCCSc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(C(C)C)cc12
InChIKey: VFMGWQLOCZBFCK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.24
Compound (SMILES): Sc1nnc2c3nncn3c3ccccc3n12
InChIKey: XDTQJDBSBWYUHG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 242.27, ALogP 1.21, HBA 7, HBD 1, PSA 60.38, QED 0.47
Compound (SMILES): CCN1CCN(C2CCN(C(=O)COc3ccc(I)cc3)CC2)CC1
InChIKey: GNKBBRNNMDYNKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.36, ALogP 2.3, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2
InChIKey: KYANYGKXMNYFBX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.48, ALogP 4.33, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CCCC(NC(=O)/C(C#N)=C/c1ccc2cccnc2n1)c1ccc(OCCN2CCOCC2)cc1
InChIKey: QXKBHATUIPOBRB-FCDQGJHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x catalytic domain (1553 to 1960 residues) expressed in Escherichia coli pre- incubated for 30 mins before Ub-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 485.59, ALogP 3.91, HBA 7, HBD 1, PSA 100.37, QED 0.34
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: RGFRASWQTCCRFG-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.49, ALogP 2.51, HBA 6, HBD 2, PSA 110.44, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n(/C(=N/O)c2ccc(Cl)cc2)cc1I
InChIKey: XMVJTSXLPFORHF-OQLLNIDSSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 391.55, ALogP 1.48, HBA 5, HBD 2, PSA 87.45, QED 0.25
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: GLNJEOUOZPETCY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 541.48, ALogP 6.93, HBA 4, HBD 0, PSA 40.85, QED 0.24
Compound (SMILES): CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)nc(NCCN)nc21)c1ccccc1
InChIKey: YPVYLNANXKPTGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.94, ALogP 4.1, HBA 8, HBD 4, PSA 113.91, QED 0.33
Compound (SMILES): CCC[C@H](Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1)C(F)(F)F
InChIKey: REBYLZSNXNCLMK-FXSPECFOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 8299 nM (pChEMBL 5.079999923706055)
Descriptors: MW 544.67, ALogP 5.46, HBA 7, HBD 2, PSA 69.45, QED 0.39
Compound (SMILES): CC1CN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1
InChIKey: XSHKMTRUMCUXSJ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 408.47, ALogP 3.11, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(C(=O)N(C)CCN(C)[C@H]2C[C@@H]2c2ccccc2)cc1)c1ccccc1
InChIKey: QIHIOUAVHQDZMF-AMAPPZPBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 601.84, ALogP 7.56, HBA 4, HBD 0, PSA 36.02, QED 0.14
Compound (SMILES): COc1cccc(C(=O)N(C)Cc2cccc(-c3cn4c(n3)CCC4)c2)c1
InChIKey: HDBYUCSDPPUAQR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.45, ALogP 3.78, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): O=C(Nc1ncc(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIKey: DELDTQNVQWISSR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 421.4, ALogP 4.72, HBA 5, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): C#CCCCCOc1ccc(/C=C/C(=O)c2cc(CC)ccc2O)cc1
InChIKey: OUCJEQWQLOYCLT-RVDMUPIBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.44, ALogP 5.03, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccccc3)cc2)n(CCCC)c1=O
InChIKey: FNSZLPLAVPNAJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 586.74, ALogP 4.11, HBA 9, HBD 1, PSA 103.39, QED 0.24
Compound (SMILES): CC(O)CCCCCCCCCC(=O)O
InChIKey: KQGAHNAFXMVSGY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccccc1
InChIKey: YVTDAPGSDRYEPM-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 430.48, ALogP 3.9, HBA 4, HBD 1, PSA 62.54, QED 0.5
Compound (SMILES): CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)cc2)ccc1O
InChIKey: JZWNXYURZHJSTH-BYCLXTJYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.61, ALogP 7.95, HBA 4, HBD 2, PSA 62.05, QED 0.13
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(F)cc1
InChIKey: NHTCBUYFHZYOOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 393.45, ALogP 4.33, HBA 7, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4cccnc4)SC3)cc2[nH]1
InChIKey: ZIIDWBKLLHBQQG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 338.4, ALogP 1.85, HBA 6, HBD 3, PSA 98.29, QED 0.68
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C(N)=O)cc3)n2)c(C)c1
InChIKey: BKXUZQUTEZBQIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.42, ALogP 3.99, HBA 5, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
InChIKey: OUPACMPVCKGMEH-RMIBSVFLSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.43, ALogP -2.12, HBA 11, HBD 6, PSA 196.49, QED 0.24
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: KEBPTIFOURCVEJ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.55, ALogP 2.12, HBA 9, HBD 1, PSA 102.24, QED 0.64
Compound (SMILES): CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@@H]1CC(C)(OO)C=C[C@H]1C(C)(C)O2
InChIKey: JROLWGYWXKMHHA-TXUOUNKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 500.66, ALogP 6.57, HBA 6, HBD 1, PSA 82.06, QED 0.15
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)CC(C)(C)C3)n1
InChIKey: KUZGRQRALYQLGV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.41, ALogP 4.21, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1
InChIKey: XZUFBRDDLFMSRV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.71, ALogP 5.48, HBA 4, HBD 2, PSA 37.54, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1
InChIKey: YZKNYEFPODWUGS-DPSWKAHMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.66, ALogP 0.84, HBA 6, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): Cn1c(=O)n(Cc2cnc(N)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: QOWNTSVLJLSLLR-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.5, ALogP 0.62, HBA 9, HBD 2, PSA 129.08, QED 0.62
Compound (SMILES): COc1cc(Oc2nc(O[C@@H](C(=O)O)C(C)(C)C)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIKey: WWBGDPBRUAWUAY-NRFANRHFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.49, ALogP 5.16, HBA 6, HBD 2, PSA 103.9, QED 0.47
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(NC(=O)Nc2cccc(C(=O)OCC)c2)CC3)c1
InChIKey: WHMFBPGTQXPBFT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant full length human His-tagged CK2alpha1 expressed in baculovirus expression system using ser/thr-11 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 551.63, ALogP 4.82, HBA 8, HBD 4, PSA 147.75, QED 0.29
Compound (SMILES): N#Cc1ccc(Nc2nccc(/C(=N\N)c3ccc4ccccc4c3)n2)cc1
InChIKey: OCOBERQZFLHNDW-HFTWOUSFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 364.41, ALogP 3.96, HBA 6, HBD 2, PSA 99.98, QED 0.32
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIKey: ZFERZAMPQIXCPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.49, ALogP 5.48, HBA 4, HBD 1, PSA 68.65, QED 0.62
Compound (SMILES): Nc1nc(OCc2cccc(OC(F)F)c2)c2nn[nH]c2n1
InChIKey: AQVMGLSLXKUIHH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.25, ALogP 1.51, HBA 7, HBD 2, PSA 111.83, QED 0.73
Compound (SMILES): CSc1ncc(C(=O)Nc2ccc(F)cc2)c(N2CCOCC2)n1
InChIKey: HFLBKYAADQRKAN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.4, ALogP 2.43, HBA 6, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): C[C@@H](CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: LSXCAWRVGLPZEY-LJQANCHMSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 454.01, ALogP 6.86, HBA 3, HBD 1, PSA 59.3, QED 0.24
Compound (SMILES): COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: YAUMOGALQJYOJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 371.41, ALogP 2.85, HBA 6, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): Oc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: QBUZGHPDFUNKIZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 240000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 254.21, ALogP 4.2, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1
InChIKey: ZTYNNPMPRUWCIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 554.98, ALogP 8.52, HBA 6, HBD 2, PSA 76.14, QED 0.22
Compound (SMILES): O=C(Nc1cc(-c2ccnc(NC3CC3)n2)c[nH]c1=O)c1ccccc1
InChIKey: GDAXNTSQAYYYRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 347.38, ALogP 2.66, HBA 5, HBD 3, PSA 99.77, QED 0.66
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(Cl)c1
InChIKey: NCCRYWGVCKYSTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.8, ALogP 3.76, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): N.Nc1nc2c(cnn2CCCc2ccc(OCc3ccc(S(=O)(=O)O)cc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: UDDXKIDJCAIDIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine receptor A2A expressed in CHO cells assessed as inhibition of CGS21680-induced cAMP accumulation by measuring CGS21680 EC50 at 100 nM preincubated for 5 mins followed by CGS21680 addition and measured after 20 mins by alpha screen assay (Rvb = 0.89 +/- 0.17 nM)
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 545.58, ALogP 3.77, HBA 11, HBD 2, PSA 163.66, QED 0.26
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: BRGQGDMUYDACTQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 520.61, ALogP 5.77, HBA 5, HBD 0, PSA 50.08, QED 0.29
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CN(c4ccccn4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: ZBGLZSWJEQJJBZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 492.46, ALogP 4.25, HBA 8, HBD 2, PSA 91.75, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: INPMDKHSXKXLOU-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.46, ALogP 3.13, HBA 5, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: ADDGOJYRYUWPQI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 488.42, ALogP 4.86, HBA 8, HBD 2, PSA 112.3, QED 0.47
Compound (SMILES): Cc1ccc([C@]2(O)CCCN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIKey: YPJCBTYNXHDPME-IBGZPJMESA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.45, ALogP 2.4, HBA 5, HBD 1, PSA 76.07, QED 0.89
Compound (SMILES): COC(=O)c1cc(CN2CCOCC2)c2ccc(Cl)ccc1-2
InChIKey: UCOGNAOQFMZOGP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium accumulation preincubated for 30 mins followed by orexin-A addition measured for 150 secs by calcium-4 dye based FLIPR assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 319.79, ALogP 3.06, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C)cc1C#N
InChIKey: CBKGJUZQIACRFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.58, ALogP 4.68, HBA 5, HBD 1, PSA 91.02, QED 0.62
Compound (SMILES): CNS(=O)(=O)c1ccc(CCNC(=O)c2c(Cl)cccc2OC)cc1
InChIKey: NNLJEKZWUAAIHO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 44420 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.87, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)C=C2c2ccccc2)cc1
InChIKey: LPRJQLIUDBUOPH-HMMYKYKNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA binding activity incubated for 10 mins followed by Cy5-labeled double-strand DNA probe addition by microscale thermophoresis assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.89, ALogP 5.77, HBA 2, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C4CC4)n3)n2)CC1
InChIKey: PNHZDKHPDZVPGP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 464.51, ALogP 5.79, HBA 6, HBD 2, PSA 75.62, QED 0.53
Compound (SMILES): C[C@@H]1O[C@@H]2C[C@](O)([C@H]1O)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4
InChIKey: NEPZGORZKOUWMU-WADAIWCGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 455.47, ALogP 3.18, HBA 7, HBD 4, PSA 108.88, QED 0.29
Compound (SMILES): CC(NC1=NN=C(c2ccc3[nH]c(=O)[nH]c3c2)CS1)c1ccc(F)cc1
InChIKey: FOICOETZVSYVLS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.43, ALogP 3.15, HBA 5, HBD 3, PSA 85.4, QED 0.66
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2cc(Cl)ccc2Cl)CC12CC2
InChIKey: BTBDKMZBCONPKN-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 431.33, ALogP 4.4, HBA 4, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): Cc1nccn1CCCCCCCCOc1ccc2ccc(=O)oc2c1
InChIKey: JJFUXDTYFJCNRZ-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase II (SINGLE PROTEIN), Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)
UniProt: Q8E1K8
Assay: Inhibition of Streptococcus agalactiae WB1445 FabK in presence of t-O-NAC and NADH up to 1 min by spectrophotometric analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.45, ALogP 4.72, HBA 5, HBD 0, PSA 57.26, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@@H]1COc1ccc(Cl)nc1
InChIKey: SASKALIOVONFNB-LLVKDONJSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.83, ALogP 2.31, HBA 6, HBD 0, PSA 77.96, QED 0.74
Compound (SMILES): CCOc1ccccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: OSQZFKDUYQWOQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.45, ALogP 3.38, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(OC)ccc3OC)(N3CCN(c4ccncc4)CC3)c3cc(C#N)ccc32)c(OC)c1
InChIKey: BFNNDTOVGKDOGJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 655.73, ALogP 3.79, HBA 11, HBD 0, PSA 134.53, QED 0.26
Compound (SMILES): N#CCCN(Cc1ccco1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: BYXJREYJZFTFJV-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 315.35, ALogP 2.26, HBA 5, HBD 0, PSA 98.1, QED 0.81
Compound (SMILES): O=c1ccc2c(C(CO)NCCc3cccc(O)c3)ccc(O)c2[nH]1
InChIKey: QBNXRFIXUNPQJO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.38, ALogP 1.8, HBA 5, HBD 5, PSA 105.58, QED 0.47
Compound (SMILES): CCCCCCC#Cc1cncc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]2Cc3cn(nn3)CCO[C@@H]3C[C@@H]4OB(O[C@@H]4C3)[C@H](C)NC2=O)[C@@H](C)O)c1
InChIKey: PGFMEUYRURDBCW-NIEHLRGMSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 834.78
Compound (SMILES): CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21
InChIKey: FIGHMADYPRDXEQ-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.55, ALogP 5.8, HBA 6, HBD 2, PSA 75.09, QED 0.5
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1cccs1
InChIKey: DZUCEFOPCTWUIL-XFXZXTDPSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.27, ALogP 0.59, HBA 6, HBD 2, PSA 87.45, QED 0.34
Compound (SMILES): O=c1cc(Sc2cccc(C(F)(F)F)c2)[nH]c(=O)n1O
InChIKey: KAPPVWDHYWKMCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 304.25, ALogP 1.94, HBA 5, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC4CCCC4)c32)cc([N+](=O)[O-])c1O
InChIKey: IVLBXEVUQRABEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.45, ALogP 3.37, HBA 8, HBD 3, PSA 160.32, QED 0.47
Compound (SMILES): COc1ccc(-n2c(SCc3cc(-c4ccc(Cl)cc4)no3)nc3ccccc3c2=O)cc1
InChIKey: MJIYMVAOCJAEGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 475.96, ALogP 6, HBA 7, HBD 0, PSA 70.15, QED 0.22
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCO[C@H](c2ccccc2)C1
InChIKey: VKIKNJGXUAVOJP-KRWDZBQOSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.39, ALogP 2.18, HBA 5, HBD 0, PSA 65.07, QED 0.85
Compound (SMILES): CNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIKey: ZBYDPBIPECRONP-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 384.48, ALogP 1.83, HBA 6, HBD 2, PSA 87.46, QED 0.79
Compound (SMILES): Cc1cc(F)ccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: SLSUNARBUPMOHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 uM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 uM sodium L-ascorbate, 5 uM ammonium iron(II) sulfate. Reaction product is determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen Streptavidin-coated Donor beads, and AlphaScreen Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 ug/ml beads.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 402.36, ALogP 4.24, HBA 5, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): O=c1cc(Cc2cccc(-c3ccccc3)c2)[nH]c(=O)n1O
InChIKey: KJKHQFWJCKBTJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.03, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccccc4)C(=C)[C@@H]3C[C@H]12
InChIKey: BBTCKGUVGWVHTB-ZPXGPAEQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 352.43, ALogP 4.08, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3c(Cl)cccc3O2)cc1
InChIKey: ILBXCKQMCIWHLY-RDJZCZTQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.83, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): CC(O)(CN1CCCCS1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: AUZOTSUHDRPGNM-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 408.47, ALogP 3.25, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4cncnc4)cn3c2CN2CCOCC2)cc1
InChIKey: OXKBFRPYOYMWPD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.89, ALogP 3.94, HBA 6, HBD 0, PSA 55.55, QED 0.51
Compound (SMILES): CNc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(C)cc1
InChIKey: WTCMEZGTRYAQQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 198.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.37, ALogP 3.08, HBA 6, HBD 3, PSA 90.88, QED 0.53
Compound (SMILES): CCCCCCCCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: WOKDJKHHJJNTEQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 574.81, ALogP 6.21, HBA 8, HBD 1, PSA 65.99, QED 0.23
Compound (SMILES): Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1
InChIKey: RPOAPTASEVMTAD-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.21, ALogP 4.51, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6[nH]5)cc4F)c(F)c3)nc2c1
InChIKey: AJZXMZQZFJABCU-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 596.55, ALogP 5.95, HBA 5, HBD 6, PSA 173.09, QED 0.13
Compound (SMILES): Nc1ccc(F)c(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: AHCWVZUQCYWTLX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.45, ALogP 4.63, HBA 7, HBD 3, PSA 101.64, QED 0.56
Compound (SMILES): CC1=C[C@@H](c2c(O)ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1
InChIKey: ZEZOBFSLMMTYFF-OSOCTARVSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 626.61, ALogP 5.75, HBA 11, HBD 8, PSA 205.21, QED 0.1
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Cl
InChIKey: ZQFLVBLKQSPDOE-CMDGGOBGSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 260.72, ALogP 3.51, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: FGCNFJNMGVNALS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 789.89, ALogP 9.21, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CN(CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: LQLBUDLVYIIOCZ-YYADALCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 455.6, ALogP 6.42, HBA 4, HBD 0, PSA 38.77, QED 0.25