lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NNC(=O)c2cnccn2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: IGRDHJXMQAIEDD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 432.47, ALogP 2.15, HBA 10, HBD 3, PSA 138.67, QED 0.27
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: JVZPQHKPOFQOMZ-SUANUBPSSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1455.73
Compound (SMILES): C[N+](C)(C)CCc1cccc(OC(F)(F)F)c1.O=C[O-]
InChIKey: AVXXHJYZTXLKKD-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 248.27, ALogP 2.83, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): CCN(CC(=O)NC)c1ccc(Br)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: PCTFQZIHAQNCAM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.82, ALogP 4.62, HBA 6, HBD 2, PSA 71.42, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIKey: FDZFGVHVQIGLKU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.46, ALogP 5.37, HBA 4, HBD 1, PSA 58.41, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3=O)cc1)CN2C(=O)Cc1ccccc1
InChIKey: XFAHKCINGAYOGO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 4065 nM (pChEMBL 5.389999866485596)
Descriptors: MW 469.54, ALogP 4.41, HBA 4, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): CN(Cc1ccccc1NC(=O)NCc1ccoc1)C1CCCCC1
InChIKey: OXRTVAWYVRRYTF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 341.46, ALogP 4.37, HBA 3, HBD 2, PSA 57.51, QED 0.82
Compound (SMILES): CN1CC2C(=O)N(C3CCCCC3)C(=O)C2C12C(=O)c1ccccc1C2=O
InChIKey: UNTPCKJZSHNGQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 366.42, ALogP 1.68, HBA 5, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: BYMRQEPHNMSTCI-ORMRTRAHSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 4246.06
Compound (SMILES): Cc1nnc2c(Nc3ccc(CNC(=O)OC(C)(C)C)cc3)nc3ccccc3n12
InChIKey: VSXWYTJMQYONNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 404.47, ALogP 4.35, HBA 7, HBD 2, PSA 93.44, QED 0.53
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: SGRIDZXLXCGMAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 327.37, ALogP 2.99, HBA 7, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XFPMBGOPTLLTGV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.65, ALogP 4.3, HBA 5, HBD 2, PSA 91.4, QED 0.6
Compound (SMILES): NC(=O)Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1
InChIKey: XCICMCXDPJWUCN-YLJYHZDGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.94, ALogP 3.48, HBA 5, HBD 1, PSA 81.34, QED 0.71
Compound (SMILES): CCC(=O)CC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: DLRSWIOLHLOKKJ-BBHGBSPWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.68, ALogP 2.78, HBA 9, HBD 2, PSA 126.82, QED 0.44
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(Br)cc4OC(F)(F)F)cc3)cc2n1
InChIKey: QPUJGBSZMTZOCB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.36, ALogP 6.35, HBA 5, HBD 3, PSA 85.09, QED 0.26
Compound (SMILES): COc1ccc(CCOC2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c23)cc1
InChIKey: KGDIZRLADJJTLC-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.45, ALogP 2.5, HBA 8, HBD 2, PSA 119.84, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N(OCc2ccc(Cl)cc2)C(C)C(=O)O)cc1
InChIKey: BHTUOMIKMMUBMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 363.8, ALogP 3.4, HBA 4, HBD 1, PSA 76.07, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(O)C(F)(F)F)cs3)nc2-c2ccccc2)cc1
InChIKey: REHXKWDKCDZMEA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 494.52, ALogP 3.83, HBA 7, HBD 2, PSA 111.1, QED 0.42
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCNCC3)cn2)ncc1F
InChIKey: AMPDZRFNHCTPTF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 454.58, ALogP 3.95, HBA 9, HBD 3, PSA 90.89, QED 0.52
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cn2)n1
InChIKey: WRTKUBDGKZTJTN-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 435.46, ALogP 3.25, HBA 8, HBD 0, PSA 102.83, QED 0.44
Compound (SMILES): COc1cc(C(=O)NC(Cc2ccccc2)c2nc(C(=O)NC3CCC(F)(F)CC3)cs2)cc(OC)c1OC
InChIKey: ZTTLKVKLPLIAMR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Displacement of [125I]-IAAP from human P-gp expressed in high five insect cell membrane vesicles preincubated for 10 mins followed by photocrosslinking for 10 mins by exposing under UV light for 10 mins by SDS-PAGE based method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 559.64, ALogP 5.19, HBA 7, HBD 2, PSA 98.78, QED 0.35
Compound (SMILES): CCCN1CCC(C(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1
InChIKey: YXSDBYQEISUMKS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.4, ALogP 3.45, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cc(Nc2cc(Cl)c(C)c(Cl)c2)nc(N)n1
InChIKey: QMTQMTHZXMVDIM-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 283.16, ALogP 3.73, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): CC(C)c1cc(F)c2cc(C(=O)O)[nH]c2c1
InChIKey: DLWTYOOUDJQLKM-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.23, ALogP 3.13, HBA 1, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OCc3ccccc3)C[C@H]12
InChIKey: FWBKOXGBMUBDHS-CSTWGOEFSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 7.31 nM (pChEMBL 8.140000343322754)
Descriptors: MW 536.01, ALogP 3.01, HBA 10, HBD 3, PSA 122.39, QED 0.26
Compound (SMILES): CN(C/C=C/c1ccc2ccccc2c1)Cc1coc2ccccc12.Cl
InChIKey: UAFFDMVHFFDFFP-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 327.43, ALogP 5.73, HBA 2, HBD 0, PSA 16.38, QED 0.47
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)nc2ccccn12
InChIKey: QJXIDTTUEDFZFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 286.72, ALogP 2.93, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): O=C(c1cnn(-c2ccccc2)c1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: YAHNNNKTQHTYJK-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 505.41, ALogP 5.52, HBA 4, HBD 0, PSA 58.44, QED 0.37
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCN(C(=O)c2ccc(Cl)cc2)C(C2CCCCC2)C1
InChIKey: PVJCUTNAYDDDCY-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.99, ALogP 5.54, HBA 4, HBD 0, PSA 66.65, QED 0.49
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)cc(N3CCC[C@H]3CO)nc12
InChIKey: MESZQPQYLQBOST-HNNXBMFYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 334.38, ALogP 2.31, HBA 7, HBD 2, PSA 89.48, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN[C@@H]2N3)cc1
InChIKey: ZIGIADNCAWZUAB-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetyl-(beta-methyl)thiocholine as substrate preincubated for 30 mins followed by substrate addition measured after 25 mins by spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.45, ALogP 4.42, HBA 4, HBD 3, PSA 62.39, QED 0.77
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12
InChIKey: ZTEDNASHAWNBKQ-NCELDCMTSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.52, ALogP 4.26, HBA 7, HBD 1, PSA 71.09, QED 0.39
Compound (SMILES): CSc1ccc(-n2ncc(C(=O)N[C@@H](Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)NC3(C#N)CC3)n2)cc1
InChIKey: DSJDGNJTCOSJES-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 564.98, ALogP 4.05, HBA 8, HBD 2, PSA 121.93, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)on2)c1
InChIKey: OTNWPJUPTWXBRM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.44, ALogP 4.28, HBA 5, HBD 2, PSA 80.05, QED 0.5
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2cc(O)c(O)cc2F)c1
InChIKey: RNKCLNDYJMFMJT-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 192.93 nM (pChEMBL 6.710000038146973)
Descriptors: MW 288.28, ALogP 2.5, HBA 4, HBD 4, PSA 99.07, QED 0.17
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(-c2sccc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: TYWKEAGMNBCENW-IXXGIDSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 696.75, ALogP 5.25, HBA 11, HBD 5, PSA 154.65, QED 0.1
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C1CCC1)C(C#N)=C(N)O2
InChIKey: WJKPOSBCBQYZTE-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 563.63, ALogP 4.89, HBA 7, HBD 2, PSA 125.1, QED 0.46
Compound (SMILES): Cc1ccc2occ(C(=O)Nc3cccc(O)c3)c(=O)c2c1
InChIKey: NNSSUGXDSGKPDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 78.22 nM (pChEMBL 7.110000133514404)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): COC(C)(C)C1CCCN1c1ccnc2[nH]ncc12
InChIKey: FZTAZABKMUPNIB-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 260.34, ALogP 2.35, HBA 4, HBD 1, PSA 54.04, QED 0.92
Compound (SMILES): O=C(O)c1ccc2nc(N3CC[C@@H](OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)sc2c1
InChIKey: KLUBVOZTWKPXPP-OAHLLOKOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 530.43, ALogP 6.63, HBA 7, HBD 1, PSA 88.69, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ccccc4o3)NC(=O)NC1=O)C2
InChIKey: XUKDLTMDNYKLGY-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 391.38, ALogP 2.13, HBA 5, HBD 2, PSA 100.88, QED 0.66
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccc(OC(=O)C(C)C)c(OC)c3)C2=O)ccc1OC(=O)C(C)C
InChIKey: SSKIYIUTIFSDNY-JFMUQQRKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.57, ALogP 5.66, HBA 7, HBD 0, PSA 88.13, QED 0.27
Compound (SMILES): Fc1cncc(-n2ncc3cc(F)ccc32)c1
InChIKey: VODVMLPDFDPARC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 231.21, ALogP 2.7, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): O=C(CCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: LVXNAXQRQSQHDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 residues) expressed in Escherichia coli after 60 to 90 mins by LC/MS analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.3, ALogP 1.11, HBA 6, HBD 3, PSA 108.72, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ncnc12
InChIKey: UQYDLTVGUNGXDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 368.3, ALogP 2.84, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
InChIKey: QPBWRFLJCZNADY-UGFHNGPFSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 μL of 1.11× enzyme and 1.11× substrate in 1× assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 μL of 10×ATP in 1× assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at ambient temperature for 120 minutes. At the end of the incubation, 20 μL of 2× stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction. Plates were shaken and centrifuged and then incubated 60 minutes at ambient temperature and then read on a Perkin Elmer Envision (λex=337 nm, λem=665 and 615 nm, TRF delay time=20 μs). HTRF signal=10,000*665 nm reading/615 nm reading.
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 409.37, ALogP 2.42, HBA 7, HBD 3, PSA 126.19, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)CCC[C@H](N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ATCZCKOSFHSQCK-YIZWONDUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 184.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1011.18
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC(F)(F)F)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: SHMVUUPUSVWHFH-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 638.7, ALogP 5.14, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): CCCCc1c(C)[nH]c2c(-c3ccccc3)c(C)nn2c1=O
InChIKey: YEQZVCDLHXUAJO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.39, ALogP 3.65, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccccn2)c1
InChIKey: CLJDPXABNNKLQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): C[C@H](Oc1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: XIVVXPYPHPFFPR-SFHVURJKSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.45, ALogP 4.95, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2[nH]ccc12.Cl
InChIKey: HGVPUAIUJXECGI-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.38, ALogP 5.33, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIKey: HTBYUXJZBBNHLA-PVHODMMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 668, ALogP 8.71, HBA 5, HBD 0, PSA 58.56, QED 0.25
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)C(C)C)cc1
InChIKey: ZOKZTIHLMSOAEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 303.43, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSC2=C(SC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)NC2=O
InChIKey: ZOZLCFOXXNTLOT-WVEXBLHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 2656.12
Compound (SMILES): O=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1Cl
InChIKey: LPHPZAATVUKKAC-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 431.29, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): Cl.NCC1OB(O)c2c(Oc3ccccc3)ccc(Cl)c21
InChIKey: IYPQYWSMWLJPPE-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 289.53
Compound (SMILES): COc1cc(C2CC(c3ccc(Nc4nc(N5CCCCC5)nc(N5CCCCC5)n4)cc3)=NN2C(C)=O)cc(OC)c1OC
InChIKey: DUXASHYYDGYHKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 614.75, ALogP 5.32, HBA 11, HBD 1, PSA 117.54, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CCCC3)nn12
InChIKey: LKQLCCQTHLTJMH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.83, ALogP 3.9, HBA 5, HBD 1, PSA 72.42, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: CLNNGKKSXRWAAL-UIDJTJPUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by peroxidase coupled enzyme assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 2288.67
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MJXDRBVFYGXJGE-MFFNYUHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1010.21
Compound (SMILES): O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: CMOAVMXESDVBSR-SJOSXICLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.42, ALogP 1.53, HBA 5, HBD 1, PSA 65.37, QED 0.43
Compound (SMILES): COc1nn(C)c2nc(N)nc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: XTBTVGBOOSJBMO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 403.25, ALogP 2.06, HBA 8, HBD 2, PSA 125.02, QED 0.68
Compound (SMILES): C=CCN1CC2=C(C1=O)C(c1ccc(C)cc1)c1c(n(CC)c(=O)[nH]c1=O)N2
InChIKey: SGYUNIXZZZQROD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.43, ALogP 1.7, HBA 5, HBD 2, PSA 87.2, QED 0.79
Compound (SMILES): COc1c(F)cccc1-c1ccc(CC(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)cc1
InChIKey: BKQQBLBVQOKEPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.53, ALogP 3.12, HBA 6, HBD 1, PSA 102.59, QED 0.62
Compound (SMILES): C[n+]1c(/C=C/c2cccnc2)ccc2ccccc21.[I-]
InChIKey: HEVRCYHCDNMHMI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.32, ALogP 3.23, HBA 1, HBD 0, PSA 16.77, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: NAJRQYDHGPOOTE-ZPKKHLQPSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human CathA-IRES-6His-tagged NEU1 expressed in HEK293T cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 432.43, ALogP -0.79, HBA 9, HBD 5, PSA 167.03, QED 0.38
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ASLGQVPNOSGBQR-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) pretreated for 30 mins followed by substrate addition measured after 5 hrs in presence of 1 mM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YMCLJESYNLOGEG-IRLNSCPWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1695.06
Compound (SMILES): CNc1nc(CCc2ccccc2)nc2cc(C(=O)O)sc12
InChIKey: UAQIKOMAGQJFPC-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 313.38, ALogP 3.22, HBA 5, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncnc4)cc23)CC[C@]1(C)N
InChIKey: KTNYQFCEHIXUFJ-UZLBHIALSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.47, ALogP 2.21, HBA 7, HBD 3, PSA 124.22, QED 0.64
Compound (SMILES): NC(=O)Cn1ncc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c21
InChIKey: TXIVBLWKCYZWRM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.36, ALogP 3, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN(Cc2ccco2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CIKWFUGBCPLYSI-KPOBHBOGSA-N
Target: Peptidyl-prolyl cis-trans isomerase Mip (SINGLE PROTEIN), Chlamydia pneumoniae
UniProt: Q9Z7P3
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from Chlamydia pneumoniae Mip after 30 mins by fluorescence polarization assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 469.39, ALogP 4.34, HBA 4, HBD 0, PSA 70.83, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NNMRHUJKYQIREP-MYHBJLNCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1010.22
Compound (SMILES): Cc1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cn1
InChIKey: UFPYQYMXCHYQIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 404.5, ALogP 3.59, HBA 7, HBD 2, PSA 106.68, QED 0.54
Compound (SMILES): Cc1ccccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: UTUKFPDKSBWBCQ-HOCLYGCPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 379.38, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)cc1
InChIKey: FWRPDUCERGBNSB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 5902.01 nM (pChEMBL 5.230000019073486)
Descriptors: MW 320.37, ALogP 2.17, HBA 5, HBD 1, PSA 67.87, QED 0.94
Compound (SMILES): CCNc1cc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)ccc1[N+](=O)[O-]
InChIKey: LHROCLOQTKHLAR-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.44, ALogP 3, HBA 6, HBD 1, PSA 87.95, QED 0.61
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NCc3ccc(F)cc3)c2)o1
InChIKey: QQBWNFGCASGPDK-IWIPYMOSSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 557.97, ALogP 6.17, HBA 5, HBD 2, PSA 112.21, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccccc1)CCCC3
InChIKey: RIJBNBPYPWHIOE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.52, ALogP 5.04, HBA 5, HBD 1, PSA 74.44, QED 0.59
Compound (SMILES): CC[C@@H]1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2NC1=O
InChIKey: DHQBMGRBCCQVRL-NDFTWLSWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 604.07, ALogP 4.9, HBA 9, HBD 4, PSA 168.81, QED 0.23
Compound (SMILES): O=C1c2cc(F)ccc2N(CC2CCCC2)C(c2ccccc2F)N1C1CCN(CCCn2ccnc2-c2ccccc2)CC1
InChIKey: UJRQQFXOXAVPBN-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 609.76, ALogP 7.53, HBA 5, HBD 0, PSA 44.61, QED 0.2
Compound (SMILES): O=C(CSC(=S)NN1CCCCC1)NCc1ccc2c(c1)OCO2
InChIKey: BBTCKEXHWZTMNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 0.556 nM (pChEMBL 9.260000228881836)
Descriptors: MW 367.5, ALogP 2.04, HBA 6, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): CS(=O)(=O)c1nc(N=[N+]=[N-])cc(-c2cccs2)n1
InChIKey: SKGZKGPXBVJODU-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.32, ALogP 2.55, HBA 6, HBD 0, PSA 108.68, QED 0.37
Compound (SMILES): N#Cc1ccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: AIVYYUDVPPCQIY-RLEPZMFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 454.53, ALogP 3.09, HBA 6, HBD 2, PSA 93.79, QED 0.69
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@H](C)Cn1ccc(-c2ccc(F)cn2)n1
InChIKey: UCTMYARPCLQYDJ-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.49, ALogP 3.52, HBA 7, HBD 0, PSA 81.73, QED 0.45
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3cccc(C(=O)O)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: RMZDAGHOCQMLFF-IZZDOVSWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 572.97, ALogP 3.49, HBA 8, HBD 3, PSA 167.61, QED 0.28
Compound (SMILES): CCOc1nccc2c1C(c1ccc(C#N)cc1OC)C(C#N)=C(C)N2
InChIKey: ANOXKDNMHLYCBG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 3.72, HBA 6, HBD 1, PSA 90.96, QED 0.91
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CC(O)C4)cc3)ccc21)C(=O)NO
InChIKey: IPVHIQSIAMBDNG-XRJVTAMDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.52, ALogP 1.09, HBA 6, HBD 5, PSA 105.06, QED 0.26