lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5C(=O)O)cc4)ccc3O2)CC1
InChIKey: GFWGDRMMHGFNRW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 591.73, ALogP 6.26, HBA 6, HBD 1, PSA 110.21, QED 0.36
Compound (SMILES): Cc1cc(-n2ccnc2)ccc1-c1ccc(-c2nnn[nH]2)cc1Cl
InChIKey: QFCYUYNLMBHPKB-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.79, ALogP 3.68, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ncccc4o3)CC2)c(C(C)C)c1
InChIKey: ZJUPXEUAZWNTDZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 523.75, ALogP 5.94, HBA 7, HBD 1, PSA 74.5, QED 0.33
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@]12C[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O
InChIKey: UCAMEWBVVDHJNH-IYQFGLPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.34, ALogP -0.5, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(C)c(C)c3)cc(=O)c2c1
InChIKey: GBKQJDFYZNSJDL-FMIVXFBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 462.55, ALogP 4.56, HBA 6, HBD 1, PSA 88.85, QED 0.37
Compound (SMILES): CCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: LFYMVAAJBISPCJ-FBMGVBCBSA-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.34, ALogP 4.13, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc(OC(F)(F)F)cc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: MDFQGKVZZUFRGR-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.43, ALogP 6.05, HBA 4, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): Cc1[nH]nc(N)c1-c1ccc(Br)cc1
InChIKey: XBGQAVPNQRLZOV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 252.12, ALogP 2.73, HBA 2, HBD 2, PSA 54.7, QED 0.82
Compound (SMILES): CC1(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CCCC1
InChIKey: MGQLSDQRGTUMLO-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.52, ALogP 4.03, HBA 4, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): CC(C)C[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: LBHSEUYHSSSUQD-XSDIEEQYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.57, ALogP 2.6, HBA 6, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2C3CCC2CN(C)C3)cn1
InChIKey: IDALGTCHRLCQSK-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 601.62, ALogP 4.05, HBA 10, HBD 3, PSA 145.17, QED 0.3
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(N4CCCC4)cc3)CC2)nc2ccsc12
InChIKey: XLCBVJOBQQWYJB-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 infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 538.72, ALogP 6.65, HBA 8, HBD 1, PSA 77.31, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCNC(=O)C3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: JZWQJUCHXCRSSB-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 573.03, ALogP 2.17, HBA 9, HBD 1, PSA 127.37, QED 0.45
Compound (SMILES): Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3cc(C)nn3C)c2=O)on1
InChIKey: SWIWJXUWGZZTFL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 498.57, ALogP 1.43, HBA 10, HBD 1, PSA 134.02, QED 0.41
Compound (SMILES): CCCc1nn(C)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: GONUJFAYYWOXQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.38, ALogP 2.21, HBA 9, HBD 2, PSA 149.46, QED 0.59
Compound (SMILES): CCc1ccc(COC(=O)c2cnc(NC)n3nc(-c4ccco4)nc23)cc1
InChIKey: LHHCKUUYYUDSJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.4, ALogP 3.35, HBA 8, HBD 1, PSA 94.55, QED 0.51
Compound (SMILES): C#Cc1cc(Nc2c(N)oc3c(-c4ccccc4)nccc23)ccc1F
InChIKey: ZYSNIMKMPVZWPB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 343.36, ALogP 4.94, HBA 4, HBD 2, PSA 64.08, QED 0.52
Compound (SMILES): C=C(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C
InChIKey: DCUPIMILEVPMGQ-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 449.56, ALogP 2.71, HBA 7, HBD 1, PSA 93.25, QED 0.62
Compound (SMILES): COc1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: VUVVTABUMRIAMK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 243.26, ALogP 2.59, HBA 3, HBD 1, PSA 61.55, QED 0.9
Compound (SMILES): O=S1(=O)CCCN1CC(O)Cn1c2cccc(F)c2c2c(F)cccc21
InChIKey: HOVFCIQLOZMWIF-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 = 5198 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.42, ALogP 2.47, HBA 4, HBD 1, PSA 62.54, QED 0.76
Compound (SMILES): CCCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(C)=O
InChIKey: RTWRKNYRHJQMRS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 322.88, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(-c4cnccn4)c(Cl)c3Cl)CC2)ncn1
InChIKey: RUUCIUOBMJBNIZ-UHWFRNQFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 616.6, ALogP 7.07, HBA 6, HBD 1, PSA 87.14, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCCC[C@H]1c1cccnc1
InChIKey: UNXHDCDYSUNWJN-HNNXBMFYSA-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 346.41, ALogP 2.73, HBA 5, HBD 0, PSA 68.73, QED 0.85
Compound (SMILES): COc1ccc(-n2c(SCc3cn(-c4ccccc4)nn3)nc3ccccc3c2=O)cc1
InChIKey: ALJBUXHFWBNFHS-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 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 441.52, ALogP 4.27, HBA 8, HBD 0, PSA 74.83, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21
InChIKey: TVBQSMGPUKULDB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 319.28, ALogP 2.76, HBA 5, HBD 1, PSA 105.96, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccc(C(F)(F)F)n3)cc2)cc1
InChIKey: GCFVZQBDTLIGHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.57, ALogP 4.99, HBA 5, HBD 2, PSA 105.23, QED 0.42
Compound (SMILES): O=S1(=O)c2ccccc2CCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: XITIBJNEKZPRDF-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 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.51, ALogP 3.4, HBA 4, HBD 1, PSA 62.54, QED 0.57
Compound (SMILES): Fc1ccc(N2CC(Nc3nc(NC4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)cc1
InChIKey: WKTDNXNWAJZYOL-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 509.46, ALogP 4.99, HBA 7, HBD 2, PSA 78.86, QED 0.45
Compound (SMILES): COc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AVECWCZLFGZKPE-MHWRWJLKSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.37, ALogP 2.92, HBA 5, HBD 2, PSA 88.79, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: UWJNOKLLMKKXCR-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 480.42, ALogP 3.66, HBA 6, HBD 0, PSA 70.81, QED 0.56
Compound (SMILES): CCCN1CC(=O)N2[C@H](Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)[C@@H]2C)C1=O
InChIKey: PNSCXVKMXNVVCY-KSFYIVLOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 460.53, ALogP 2.88, HBA 5, HBD 2, PSA 94.88, QED 0.45
Compound (SMILES): CC(=O)CC(=O)CC1(O)C(=O)Nc2ccccc21
InChIKey: XPSUBEFPBMRUAP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human MDA-MB-231 cells preincubated for 4 hrs followed by tryptophan addition measured after 5 hrs by methylene blue dye based spectrophotometric method
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 247.25, ALogP 0.76, HBA 4, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3ccc(CO)nc3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: KKIGYQMLDYXTCJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.95, ALogP 5.72, HBA 7, HBD 2, PSA 96.96, QED 0.33
Compound (SMILES): C#CCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: BUGNCFQSSWMTRT-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2cccc(F)c2)C1
InChIKey: QGGGHDUGZIMCPP-AWEZNQCLSA-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 365.38, ALogP 2.4, HBA 5, HBD 0, PSA 65.07, QED 0.83
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1=O
InChIKey: UAPOBKMRCWWKEA-SOFGYWHQSA-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.1, ALogP 5.05, HBA 3, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCCCC(=O)O)c(C)c1
InChIKey: ZDZCPLLOSZTCCG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.39, ALogP 2.15, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C1S/C(=C\c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1c1ccc(OCCCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: ZROMFRHIPBBTBU-GIBOGKFOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Irreversible inhibition of IKKbeta (unknown origin) using IkappaBalpha-derived 5FAMGRHDSGLDSMK-NH2 as substrate measured after 20 mins
Measurement: IC50 = 340.41 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.77, ALogP 7.44, HBA 7, HBD 0, PSA 62.32, QED 0.15
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(=O)c2ccccc2)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: ZFNJRAXTBSDGTJ-ZYUHJPJISA-N
Target: Guanine nucleotide-binding protein subunit alpha-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P29992
Assay: Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor expressed in CHOK1 cells assessed as reduction in carbachol-induced IP1 accumulation pretreated for 1 hr followed by carbachol addition and subsequent incubation for 1 hr at 37 degC measured after 15 mins at room temperature by HTRF assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1022.16
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1O
InChIKey: KXUXADXTCVSNDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 345.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.41, ALogP 2.81, HBA 4, HBD 4, PSA 121.52, QED 0.63
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIKey: UEUMAXMCCDEOIJ-XYOKQWHBSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.83, ALogP 5.11, HBA 3, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): O=P(O)(O)CO[C@H]1CNC[C@H]1n1cnc2c(O)ncnc21
InChIKey: YFBRPISOXMPUHB-RQJHMYQMSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHQ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant N-terminal 6His-tagged HGPRT expressed in Escherichia coli BL21 (DE3) using fixed concentration of guanine and variable concentrations of PRib-PP as substrate by spectrophotometric analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 315.23, ALogP -0.8, HBA 8, HBD 4, PSA 142.62, QED 0.53
Compound (SMILES): Cn1nncc1C(CC(=O)O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIKey: OSPCTENLXSMJAS-UHFFFAOYSA-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 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 429.86, ALogP 3.29, HBA 7, HBD 1, PSA 95.7, QED 0.62
Compound (SMILES): Cn1nnc2c(OCc3ccccc3)nc(N)nc21
InChIKey: XAFBJZONUZXZBR-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 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 256.27, ALogP 0.92, HBA 7, HBD 1, PSA 91.74, QED 0.75
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CCN(C)CC2)cn1
InChIKey: OHKRUIKTNKYKGG-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 542.59, ALogP 4.73, HBA 8, HBD 2, PSA 99.17, QED 0.38
Compound (SMILES): C=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)C(=O)OCC
InChIKey: NECFPPCVDYWRAR-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HeLa cells expressing GFP which is N-terminally fused to nuclear localization and C-terminally fused to nuclear export signal of PKI assesed as reduction in GFP subcellular localization incubated for 3 hrs by nuclear export assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 326.28, ALogP 2.48, HBA 6, HBD 0, PSA 69.9, QED 0.62
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc([N+](=O)[O-])c1O
InChIKey: GRGWMVJZLNKGBW-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 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 343.3, ALogP 1.56, HBA 8, HBD 3, PSA 160.32, QED 0.56
Compound (SMILES): CCOC(=O)C(C(=O)OCC)=C1SCC(=O)N1c1ccccc1F
InChIKey: BDHJTZWMZVCRKD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 2.24, HBA 6, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): Nc1oc2c(Cl)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: LNGPFHNSHDOTEE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 312.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): FC(F)c1ccnc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: KCKMAAKVFCQNEN-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 475.44, ALogP 5.25, HBA 7, HBD 2, PSA 88.51, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)n(CCC)c1=O
InChIKey: OBCBOCPBZOTEPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.13, ALogP 3.98, HBA 9, HBD 1, PSA 103.39, QED 0.27
Compound (SMILES): Nc1sc2ccc(-c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: XLNOMARZACAGFE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.86, ALogP 6.69, HBA 3, HBD 2, PSA 38.05, QED 0.42
Compound (SMILES): CC1(c2cccc3ccccc23)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O
InChIKey: KAIYJBUQISWUCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 483.57, ALogP 2.66, HBA 6, HBD 2, PSA 99.91, QED 0.52
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(C)cc1
InChIKey: YDPCOTOJRODRFO-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 = 156.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.42, ALogP 3.76, HBA 6, HBD 2, PSA 78.85, QED 0.43
Compound (SMILES): Cn1c(=O)n(Cc2ccncc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: VYVSHVVXKOTRDY-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 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.46, ALogP 0.97, HBA 7, HBD 1, PSA 103.06, QED 0.69
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: FPBZUWYIWQJTCA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.58, ALogP 5.46, HBA 4, HBD 2, PSA 84.81, QED 0.66
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC12CC2
InChIKey: NAZHNUFMGCGNTD-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.47, ALogP 3.27, HBA 5, HBD 1, PSA 82.19, QED 0.66
Compound (SMILES): CCCOc1cccc2c(C(=O)c3ccc(OC)cc3)cn(CC3CCOCC3)c12
InChIKey: VPTHEUADMDCNSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 407.51, ALogP 5.1, HBA 5, HBD 0, PSA 49.69, QED 0.49
Compound (SMILES): CC(Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)c1ccccn1
InChIKey: PVBOMIYGGWSXIY-PZORYLMUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 429.45, ALogP 4.73, HBA 7, HBD 2, PSA 88.51, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)CC=CC[C@@H](C(=O)O)NC1=O
InChIKey: BFWZQFFFGCRXTK-AUUFLVQBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 685.82, ALogP -0.2, HBA 9, HBD 8, PSA 246.28, QED 0.11
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](NCCCc1ccccc1)C[C@H]2O
InChIKey: UVSBTRVDVBPUOS-WIYYLYMNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]Ifenprodil from GluN2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.45, ALogP 3.66, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): Cn1cc(-c2ncnc3c2cnn3CCN2CCCCC2)cn1
InChIKey: BUXLKOODTYDYBF-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 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 311.39, ALogP 1.71, HBA 7, HBD 0, PSA 64.66, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cc(I)ccc1O
InChIKey: CRXCCJADDKRVQV-FNORWQNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 366.15, ALogP 3.6, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc([N+](=O)[O-])cn23)CC1
InChIKey: OBQVRSOKHMWBDS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.89, ALogP 2.85, HBA 7, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cl)cc2)n1
InChIKey: HSUPQAOIIAJFBL-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 357.87, ALogP 4.97, HBA 4, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccc(O)c2n1
InChIKey: JJYUCJIZTWRMMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.63, ALogP 3.82, HBA 5, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): C[C@@H](Nc1nc(NC2CC3(C2)CC(F)(F)C3)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: RMLKOVRFURMNDJ-LLVKDONJSA-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 454.45, ALogP 5.15, HBA 6, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(C(F)F)c1
InChIKey: KSDLTACJVNWYER-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 275.26, ALogP 4.09, HBA 4, HBD 2, PSA 64.08, QED 0.76
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(F)cc1)CC2
InChIKey: QOEWXLMSFYFGOV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 372.44, ALogP 3.11, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): CCCNC(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HPBFYLZABAFMLK-XYPUQJIVSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 872.04, ALogP -1.61, HBA 10, HBD 12, PSA 311.85, QED 0.02
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: OSKMZSUCTQCFGO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 2.99, HBA 6, HBD 2, PSA 76.55, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CDAWWHNORHRVBI-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.61, ALogP 0.43, HBA 7, HBD 4, PSA 176.77, QED 0.22
Compound (SMILES): O=C(O)CC(c1ccncc1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIKey: RWMJYXUAGRZGLF-UHFFFAOYSA-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.87, ALogP 4.56, HBA 5, HBD 1, PSA 77.88, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OYRQMZDWGDZADC-WIVDLTSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1278.52
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: JWMKUJAOIPXYIG-GHMZBOCLSA-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 464.39, ALogP 5.15, HBA 6, HBD 2, PSA 75.62, QED 0.6
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@@H]4CCC(F)(F)C4)nc(-c4ccnc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: WMHFZXFIAKEFCS-CYBMUJFWSA-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.44, ALogP 4.64, HBA 9, HBD 2, PSA 125.19, QED 0.46
Compound (SMILES): O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: REPLLIHBKOFVJA-ONEGZZNKSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484, ALogP 5.11, HBA 5, HBD 0, PSA 54.26, QED 0.36
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cn1
InChIKey: JJGNBNPEPKCHQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 445.47, ALogP 2.19, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CC[C@H](N(C)C)C4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: JLSYAJGCSIAVIW-PZYJALBSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 504.72, ALogP 5.31, HBA 7, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCNCc3ccc(F)cc3)cn2)c1
InChIKey: AVCRDDXMLCGJOG-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 340.36, ALogP 2.57, HBA 5, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cc(O)ccc2[nH]1
InChIKey: NWLCFCJTFBZULK-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 = 9880 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.27, HBA 4, HBD 3, PSA 85.43, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1cc(F)ccc1F
InChIKey: FKSMCAMGSCQLDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.42, ALogP 2.84, HBA 7, HBD 1, PSA 102.66, QED 0.51
Compound (SMILES): Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N2CCC3(CCCNC3)C2)nn1
InChIKey: RZKZALJPCPTXOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 376.46, ALogP 2.82, HBA 6, HBD 3, PSA 89.96, QED 0.65
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cccc(Cl)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: NRKSVSMTVTZXKR-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 438.84, ALogP 4.53, HBA 7, HBD 3, PSA 95.85, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: PAZJLCGVFVMKKH-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 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 439.63, ALogP 4.51, HBA 5, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: ZHLHYLQRZPRNHF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 557.72, ALogP 5.31, HBA 7, HBD 1, PSA 97.02, QED 0.28
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)c1
InChIKey: HEXHOBDGLUOWPL-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 485.42, ALogP 5.37, HBA 8, HBD 2, PSA 99.41, QED 0.47
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(OCCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)C[C@@H]3CO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: MUMUTRNJZDWKQM-AVRZGQHGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 976.12, ALogP 5.93, HBA 17, HBD 4, PSA 238.41, QED 0.06
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OCCO)cc21
InChIKey: XSFHSBDHUMMKQC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST-tagged FGFR1 (398 to 822 residues) cytoplasmic domain expressed in baculovirus expression system after 60 mins by off-chip mobility shift assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 573.65, ALogP 3.81, HBA 9, HBD 4, PSA 138.18, QED 0.22
Compound (SMILES): C[C@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cncc(C(F)F)n2)n1)C(F)(F)F
InChIKey: XRIMCXRSOOURPD-JTQLQIEISA-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.4, ALogP 4.32, HBA 9, HBD 2, PSA 125.19, QED 0.48
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: PIWOVBFAWWYOMZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 444.45, ALogP 7.32, HBA 3, HBD 2, PSA 59.59, QED 0.43
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: WSUFEGCKVBZGGJ-HDJSIYSDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 301.44, ALogP 3.14, HBA 5, HBD 1, PSA 45.46, QED 0.94
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCCN2CCCCC2)c(OCCC2CCCCC2)c1
InChIKey: PVWNPHDOANLYNV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 477.74, ALogP 7.05, HBA 4, HBD 1, PSA 27.74, QED 0.33
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](CC(C)C)C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XRUZONOFVZOYPQ-BSDSXHPESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Anhui/2005(H5N1) neuraminidase using MUNANA as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 397.52, ALogP 1.34, HBA 5, HBD 4, PSA 130.75, QED 0.44