lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1CN(C)C(=O)c1cc(Cl)c(O)cc1O
InChIKey: CGZOPNOFDMEXMB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 305.76, ALogP 3.33, HBA 3, HBD 2, PSA 60.77, QED 0.91
Compound (SMILES): CC(Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: VXRYLBWUODLCCR-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 483.38, ALogP 4.13, HBA 9, HBD 2, PSA 117.23, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: KYSJUNZHGJEVEW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 589.6, ALogP 3.85, HBA 8, HBD 2, PSA 121.17, QED 0.31
Compound (SMILES): COc1ccc([C@H](CC2CC2)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl
InChIKey: YTCAYOLJCRJYCL-XLTVJXRZSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 608.61, ALogP 7.4, HBA 5, HBD 1, PSA 70.59, QED 0.29
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-QWRGUYRKSA-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): O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(C(F)(F)F)c1
InChIKey: BZDGWQFMLFKGCT-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 332.28, ALogP 4.26, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1
InChIKey: BTBOCXFTRJPABF-SNAWJCMRSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.97, ALogP 5.16, HBA 3, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): CCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: WPRGTCVOBXQUHO-RTBURBONSA-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.51, ALogP 5.96, HBA 3, HBD 0, PSA 35.53, QED 0.28
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2c[n+](cn2CCCCCCCCc2ccccc2)CCCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: PVVRSMIEEGPASF-UTBDKNNCSA-O
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of 5CF-GPMQTSpTPKNG-NH2 binding to Plk2 C-terminal polo-box domain (unknown origin) preincubated for 30 mins followed by probe addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 932.09, ALogP 1.69, HBA 10, HBD 8, PSA 261.61, QED 0.06
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C(F)F)S(C)(=O)=O)cn23)CC1
InChIKey: FBZUZRWQONESJJ-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 511.98, ALogP 3.31, HBA 6, HBD 0, PSA 78.23, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIKey: WGGGYLADGTXROZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 12010 nM (pChEMBL 4.920000076293945)
Descriptors: MW 298.36, ALogP 1.95, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C2)cc1O
InChIKey: KFHDTICIFMQAOF-FQEVSTJZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 652.64, ALogP 6.08, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(Br)cn12
InChIKey: BKZGWOGFCBVYMW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.38, ALogP 3.46, HBA 6, HBD 1, PSA 85.59, QED 0.75
Compound (SMILES): Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@H](OCc2ccc(N3CCOCC3)cc2)CO1
InChIKey: MOERNEWHDHHREB-WZJNIGMMSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells assessed as reduction in 11-deoxycortisol level preincubated for 60 mins followed by 17alpha-OH-progesterone substrate addition and measured after 45 mins by LC-MS method
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 469.97, ALogP 3.86, HBA 7, HBD 0, PSA 57.98, QED 0.52
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc2c(N)n[nH]c2c1)C(C)C
InChIKey: PZOLTKIRPPACLQ-DCUJLYGTSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1040.37
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1cccc(F)c1
InChIKey: MKYJMYGYSKQKEA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.3, ALogP 2.83, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCCCOc3ccc(/C=C/C(=O)c4c(O)c5ccccc5oc4=O)cc3)cc21
InChIKey: RXBBWPDXAZKOMQ-RGVLZGJSSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/v) BSA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 796.85, ALogP 8.3, HBA 11, HBD 5, PSA 176.79, QED 0.02
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)/C=C/c2ccc(F)cc2)c1
InChIKey: HLHWFTUYZLGAFM-BJMVGYQFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 314.31, ALogP 3.66, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): COc1ccc(CCn2cnc(-c3cc(C(=O)O)ccn3)c2)cc1
InChIKey: FUCRBGPUVDOORY-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 323.35, ALogP 2.89, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DOMNZRZQNCMHNF-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,d-Phe7]-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 670.73, ALogP 3.11, HBA 5, HBD 5, PSA 166.49, QED 0.18
Compound (SMILES): CCCCCCC/C(=N\O)c1cc(-c2ccc(OC)cc2)ccc1O
InChIKey: LVASLACHHDNFAV-LSDHQDQOSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.45, ALogP 5.61, HBA 4, HBD 2, PSA 62.05, QED 0.27
Compound (SMILES): Cc1cccc(-c2c(N)n[nH]c2C)c1
InChIKey: TWWJNNUSSCINBQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.25, ALogP 2.28, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): N#CN[C@@H]1c2cc(-c3ncnc4[nH]ccc34)ccc2C[C@H]1O
InChIKey: NDXRGNABFKHGTL-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.31, ALogP 1.65, HBA 5, HBD 3, PSA 97.62, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(Cl)cc2)c1=O
InChIKey: CAPSXEZVHVEZGN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 525.93, ALogP 6.1, HBA 6, HBD 2, PSA 101.9, QED 0.28
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1cccc2ncccc12
InChIKey: KOZQAWIYCOSXIV-FWEHEUNISA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.52, ALogP 5.06, HBA 6, HBD 1, PSA 94.95, QED 0.29
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc(S(N)(=O)=O)c4)cnn3c2)cc1
InChIKey: XKFOXHWATITIQK-CALCHBBNSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.58, ALogP 2.9, HBA 7, HBD 2, PSA 105.62, QED 0.48
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OC2Cc3ccccc3C2)[C@H]1c1ccccc1
InChIKey: JEKUHVJBJQSJEG-QORCZRPOSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.6, HBA 3, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC(F)(F)F)n3)c(Cl)cn2)CC1
InChIKey: REWPXMSAFZJMKT-JOCQHMNTSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.96, ALogP 4.79, HBA 7, HBD 3, PSA 71.1, QED 0.46
Compound (SMILES): COc1ccc2ccc3c(c2n1)C(CNC(C)=O)CC3
InChIKey: VRXWYUUUGIBVNR-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 270.33, ALogP 2.41, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(O)CCc1ccc(OCC2COc3ccc(Cl)cc3O2)cc1F
InChIKey: TXZFHKXKNNMNHE-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 366.77, ALogP 3.72, HBA 4, HBD 1, PSA 64.99, QED 0.84
Compound (SMILES): CC(Nc1nc(NC(C)C(F)(F)F)nc(-c2nc(C(F)(F)F)cs2)n1)C(F)(F)F
InChIKey: HMRKPTGJADCEIY-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.32, ALogP 4.74, HBA 7, HBD 2, PSA 75.62, QED 0.64
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1
InChIKey: SVPBWNODTIJLNU-MAUKXSAKSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.83, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): O=C(O)CCCCCCCCCCCCCCCO
InChIKey: UGAGPNKCDRTDHP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA1 receptor expressed in Flp-In T-Rex 293 cells assessed as induction of Ca2+ mobilization after 45 mins by Fura2-AM dye-based fluorescence assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 272.43, ALogP 4.52, HBA 2, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C(N)=O)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: JDLLYACWFFLZNR-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.61, ALogP 2.44, HBA 8, HBD 2, PSA 136.34, QED 0.38
Compound (SMILES): Cc1cc(OCCCOc2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: FHMQVNRYYFFGCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.45, ALogP 4.97, HBA 4, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCCCN(CCCC)CCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIKey: LULZKQIRLWQMTP-WAOWUJCRSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.55, ALogP 5.04, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)CC2)cc(C(C)(C)C)c1O
InChIKey: VQWLSGGGBVCZAH-FMIVXFBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 555.6, ALogP 7.18, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1N1CCCC1)NC(=O)C(C)(C)O2
InChIKey: SNZPZFZYLPACHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 510.41, ALogP 3.97, HBA 6, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1O
InChIKey: RNKUTENPRDOAMH-SOFGYWHQSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Nc1nc2oc3ccc(C4CCN(C=O)CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: XPNDRKFLBNNMJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 367.36, ALogP 1.96, HBA 6, HBD 2, PSA 126.73, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)c1)NO
InChIKey: BMOKGXMVVKHUSE-QPJJXVBHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human GST-tagged IDO1 (1 to 404 residues) using D-Tryptophan as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 548.33, ALogP 2.58, HBA 9, HBD 6, PSA 174, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XMWYWJVRNUZQLF-WJANKZRCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 4129.59
Compound (SMILES): CCc1nc(NCc2ccc(C(=O)NO)cc2)cc2c1[nH]c1ccccc12
InChIKey: IZAOUTXTTXDKBE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 360.42, ALogP 4.01, HBA 4, HBD 4, PSA 90.04, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCNC3)c1
InChIKey: UHMIDCKSJQAVRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.44, ALogP 4.18, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3ccncc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: YJEOMTRZFVMNBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 407.51, ALogP 3.79, HBA 6, HBD 0, PSA 58.81, QED 0.44
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)NCc3ccc4c(c3)CO[C@@]4(CCCN(C)C)c3ccc(F)cc3)cc2)cc1
InChIKey: MGGPSBMWMQMDRW-QNGWXLTQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 590.7, ALogP 6.11, HBA 5, HBD 1, PSA 67.87, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@]2(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
InChIKey: RLKTUAAXFPWYKS-MXKUBBDVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72502
Assay: Inhibition of gp41 in HIV1 NL4-3 assessed as inhibition of viral infection in Ghost (3)X4/R5 cells after 48 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3112.73
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccc(F)c3)cc2)cc1
InChIKey: IKKTYHVOFCDTIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.58, ALogP 4.72, HBA 4, HBD 2, PSA 92.34, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F
InChIKey: QFJZGULESYBCMC-UVTDQMKNSA-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 334.37, ALogP 2.98, HBA 5, HBD 0, PSA 70.4, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QIUYQAWFJUWBSO-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 577.6, ALogP 1.42, HBA 6, HBD 4, PSA 142.86, QED 0.3
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3cccc(OCC=C(C)C)c3)coc2c1
InChIKey: JJLHMOUQSWAENM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.41, ALogP 4.82, HBA 5, HBD 0, PSA 57.9, QED 0.59
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N23)o1
InChIKey: VKKJMPZSQBNIOL-QFBILLFUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 363.42, ALogP 3.62, HBA 3, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): CC[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2CC)n1
InChIKey: GECIZARQWNMJHA-ZIAGYGMSSA-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.71
Compound (SMILES): Clc1ccc(COc2cncc(-c3ccc(CN4CCCCC4)s3)c2)c(Cl)c1
InChIKey: NXHGSPMBDANOLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 433.4, ALogP 6.68, HBA 4, HBD 0, PSA 25.36, QED 0.43
Compound (SMILES): CCCCCCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: PXHNOUMFGQJALT-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 546.76, ALogP 5.43, HBA 8, HBD 1, PSA 65.99, QED 0.3
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O)cnc2N2C3CCC2CN(C)C3)cn1
InChIKey: MFKOUFLQPFIPBG-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.59, ALogP 4.41, HBA 8, HBD 3, PSA 123.58, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccc(CN[C@H]2C[C@@H]2c2ccccc2)c1
InChIKey: SASCNLRSTSEASB-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 268.32, ALogP 3.24, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(OC)c3)cc2)n(CCC)c1=O
InChIKey: PLCIQQONJNNPIO-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 588.71, ALogP 3.34, HBA 10, HBD 1, PSA 112.62, QED 0.26
Compound (SMILES): CC(C)n1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(-c3ccc(F)cc3)cccc21
InChIKey: XUKRPNHUKQLRMI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 542.61, ALogP 6.11, HBA 6, HBD 1, PSA 87.9, QED 0.32
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: VICOBHISBRNOJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 532.65, ALogP 4.82, HBA 8, HBD 4, PSA 128.71, QED 0.15
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cncc(Cl)c3)c2c1
InChIKey: BMSXQBZXSRPLSC-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 521.07, ALogP 4.25, HBA 9, HBD 1, PSA 86.45, QED 0.37
Compound (SMILES): Nc1nc2oc3ccc(C4CCC(=O)CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: HSXPCXUYKCHCJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 352.35, ALogP 2.85, HBA 6, HBD 2, PSA 123.49, QED 0.68
Compound (SMILES): O=C1NCCn2c(-c3cc4c(s3)CNCC4)nc3cc(F)cc1c32
InChIKey: BVEJDOKUOZXSCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 342.4, ALogP 2.29, HBA 5, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): Cn1c(=O)n(Cc2ccsc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: FWHSCLYQHRDQLA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.5, ALogP 1.64, HBA 7, HBD 1, PSA 90.17, QED 0.7
Compound (SMILES): CCCN1CC(=O)N2[C@H](C)c3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@H]2C1=O
InChIKey: PNSCXVKMXNVVCY-ZHRRBRCNSA-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 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.53, ALogP 2.88, HBA 5, HBD 2, PSA 94.88, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NC3(c4cccc(Cl)c4)CC3)c2c1
InChIKey: FSDPCIHKJOAQQU-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.12, ALogP 5.34, HBA 8, HBD 1, PSA 73.56, QED 0.32
Compound (SMILES): COc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIKey: LYPCYXLSAGQERK-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.85, ALogP 7.12, HBA 5, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): Cc1cc(O)ccc1-c1cc(-c2ccc(OCCN3CCCC3)cc2)c(-c2ccc(O)cc2C)[se]1
InChIKey: RKQDGFQKKXKXFD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.54
Compound (SMILES): O=c1cc(Sc2cccc(-c3cccc(C(F)(F)F)c3)c2)[nH]c(=O)n1O
InChIKey: RIWAYCOKVVTLCF-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.35, ALogP 3.61, HBA 5, HBD 2, PSA 75.09, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCCC[C@H]1CN1CCCC1
InChIKey: BONFHDGUHWVNJT-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 352.46, ALogP 2.05, HBA 5, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): Nc1oc2c(-c3cccc4ccccc34)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: OLCYGHMDHCSRPP-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 403.84, ALogP 6.77, HBA 4, HBD 2, PSA 64.08, QED 0.35
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3cccc(C#N)c3)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: HMMDFDUVLUINMC-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 522.92, ALogP 7.02, HBA 7, HBD 1, PSA 117.69, QED 0.29
Compound (SMILES): CCn1cc(-c2csc(-c3cncc(NC(=O)C4CC4)c3)c2)cn1
InChIKey: LYZIEZMQCUJZQB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21(DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 338.44, ALogP 4.04, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CC(F)(F)c1cncc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: IXEKFWPZLJDVJT-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.47, ALogP 5.42, HBA 7, HBD 2, PSA 88.51, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: CUCSSNDOXGVZDL-PYFQRDJVSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 262.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 3401.03
Compound (SMILES): COc1ccc(-c2nc(C)ccc2OCc2cc(C)ccn2)cc1
InChIKey: FMOCTBWTIGZFKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.39, ALogP 4.35, HBA 4, HBD 0, PSA 44.24, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Br)cc2OCCCCn2ccnc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: LPLORKFZRUIKDD-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 598.51, ALogP 6.66, HBA 8, HBD 2, PSA 106.85, QED 0.16
Compound (SMILES): O=c1cc(Cc2ccc(-c3ccccc3)cc2)[nH]c(=O)n1O
InChIKey: MPSWBBBLSONEQW-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): CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21
InChIKey: APPXQUDJLJXULP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human DDR2 S642A mutant (467 to end residues) using KKSRGDYMTMQIG as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 481.48, ALogP 4.73, HBA 6, HBD 1, PSA 86.27, QED 0.45
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)cc1
InChIKey: TUQISOXZEWPWAS-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.5, ALogP 1.59, HBA 7, HBD 1, PSA 99.4, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: FVYVACQFGLDQEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 GST-fused reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in biotin-dUTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 63520 nM (pChEMBL 4.199999809265137)
Descriptors: MW 626.74, ALogP 4.57, HBA 10, HBD 1, PSA 151.74, QED 0.26
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)s2)CC1
InChIKey: RRIILXJVADXRLD-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 369.47, ALogP 3.8, HBA 6, HBD 1, PSA 67.93, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)NCc1ccccc1
InChIKey: YKMIYMUFQFUKCQ-DHZHZOJOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 15550 nM (pChEMBL 4.809999942779541)
Descriptors: MW 401.42, ALogP 4.55, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): C[C@H](Nc1nc(N[C@H](C)c2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)c1ccccc1
InChIKey: LBAZIFOJZOIFON-CALCHBBNSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 464.5, ALogP 6.3, HBA 6, HBD 2, PSA 75.62, QED 0.33
Compound (SMILES): COc1cc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)ccc1O
InChIKey: HAGFGARLYAPFHE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.49, ALogP 4.64, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: ZRZWSUQXEGKUAF-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 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 699.76, ALogP 6.95, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: HBMARIDCNFKNPH-AREMUKBSSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.54, ALogP 5.43, HBA 5, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: KKRODPNBROPMKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.82, ALogP 5.52, HBA 3, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(C(=O)c3ccccc3)nc3ccccc23)n[nH]1
InChIKey: KKGNBWKFSREBTQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 329.36, ALogP 3.64, HBA 5, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): O=C(O)c1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1
InChIKey: YZHFKOXDXGLIKC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.28, ALogP 3.6, HBA 4, HBD 2, PSA 92.18, QED 0.74
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C#CC(C)(C)O)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: FXXNIVHGXTWLNC-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.59, ALogP 1.8, HBA 8, HBD 2, PSA 113.48, QED 0.53
Compound (SMILES): Cc1ccc([Se]Cc2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)cc1
InChIKey: CRHBMCXVILSOLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 470.31
Compound (SMILES): CN(C)C(=N)NCCC[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: HKXOSMWDYHZVPQ-LJADHVKFSA-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 843.99, ALogP -2.44, HBA 10, HBD 11, PSA 303.06, QED 0.03