lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O
InChIKey: LTYOQGRJFJAKNA-DVVLENMVSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibition of Wistar rat heart mitochondrial CPT-1 assessed as reduction in conversion of palmitoyl CoA and L-carnitine into palmitoylcarnitine preincubated for 3 mins followed by L-carnitine and palmitoyl CoA addition measured for 3.5 mins by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 853.59, ALogP -1.86, HBA 20, HBD 10, PSA 400.93, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)NS(C)(=O)=O
InChIKey: IGFYXXJBAZZOHF-FUDKSRODSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 (unknown origin) using Ac-Tyr-Val-Ala-Asp-AFC as fluorogenic substrate by fluorescence based analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 544.63, ALogP 0.73, HBA 7, HBD 3, PSA 158.82, QED 0.37
Compound (SMILES): O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: GCWCGSPBENFEPE-VWLOTQADSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.5, ALogP 3.89, HBA 5, HBD 3, PSA 108.98, QED 0.29
Compound (SMILES): COC(=O)c1ccc(Cl)cc1N
InChIKey: YPSSCICDVDOEAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Escherichia coli by NMR analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 185.61, ALogP 1.71, HBA 3, HBD 1, PSA 52.32, QED 0.54
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
InChIKey: RMYLCQFHDYJCJN-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase-mediated formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 381.45, ALogP 1.05, HBA 6, HBD 2, PSA 110.26, QED 0.63
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: UURAUHCOJAIIRQ-QGLSALSOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.75, ALogP 4.97, HBA 6, HBD 1, PSA 66.84, QED 0.28
Compound (SMILES): CCc1cc(-c2cccnc2)nn1-c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: CCAFHMPMIJBDRP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 369.43, ALogP 4.14, HBA 5, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12
InChIKey: RGXYYAZGELLKDA-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.34, ALogP 2.78, HBA 7, HBD 1, PSA 102.29, QED 0.35
Compound (SMILES): Nc1cccc2cc(S(=O)(=O)O)ccc12
InChIKey: UWPJYQYRSWYIGZ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  67864 nM (pChEMBL 4.168000221252441)
Descriptors: MW 223.25, ALogP 1.67, HBA 3, HBD 2, PSA 80.39, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)[C@@H](O)[C@H]1O
InChIKey: YLPQAZPIFSHMAY-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.3, ALogP -2.86, HBA 10, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): CC(C)c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: JABXNQUXGJTKRO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 289.38, ALogP 3.02, HBA 5, HBD 2, PSA 89.71, QED 0.9
Compound (SMILES): CCCCCC[N+](=O)[O-]
InChIKey: FEYJIFXFOHFGCC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 131.18, ALogP 1.84, HBA 2, HBD 0, PSA 43.14, QED 0.32
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1[N+](=O)[O-]
InChIKey: LVLPVLNNXRTCHP-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by radioisotope assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 353.18, ALogP -1.8, HBA 9, HBD 4, PSA 194.22, QED 0.27
Compound (SMILES): CC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIKey: NNCRHRDBFDCWPA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 195.28, ALogP 0.02, HBA 3, HBD 0, PSA 57.2, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2F)c([N+](=O)[O-])c1
InChIKey: UFSBFVZQJZMIOU-LZQZFOIKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.24, ALogP -0.34, HBA 9, HBD 3, PSA 165.43, QED 0.48
Compound (SMILES): C[C@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O
InChIKey: NMTNUQBORQILRK-XCVPVQRUSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Parental Cell Counter Screen for Stat Signaling Pathway Assay. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.22, ALogP 0.73, HBA 3, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCO)CC(=O)NO)cc1
InChIKey: IVGHGMHNUBCTDC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 304.32, ALogP -0.82, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O
InChIKey: CRCPLBFLOSEABN-BEVDRBHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of mouse ADAM17 expressed in HEK293 cells overexpressed with ACE2 assessed as inhibition of ACE2 shedding incubated for 65 mins in presence of PMA by immunoblotting assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.54, ALogP 1.41, HBA 5, HBD 5, PSA 150.62, QED 0.26
Compound (SMILES): CCc1nn2c(=O)cc(N3CCNCC3)nc2s1
InChIKey: WUYNDJNASMITGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 265.34, ALogP 0.12, HBA 7, HBD 1, PSA 62.53, QED 0.84
Compound (SMILES): CCCc1ccc(Oc2ccc(C#N)cc2Cl)c(O)c1
InChIKey: KUCPXASBGVCWFQ-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 287.75, ALogP 4.66, HBA 3, HBD 1, PSA 53.25, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RFMMMVDNIPUKGG-YFKPBYRVSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 189.17, ALogP -0.56, HBA 3, HBD 3, PSA 103.7, QED 0.54
Compound (SMILES): N=C(NO)NCC[C@H](N)C(=O)O
InChIKey: KOBHCUDVWOTEKO-VKHMYHEASA-N
Target: Arginase-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07824
Assay: Inhibition of rat liver arginase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 176.18, ALogP -1.71, HBA 4, HBD 6, PSA 131.46, QED 0.17
Compound (SMILES): O=C(O)COc1cccc2ccccc12
InChIKey: GHRYSOFWKRRLMI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): NCCCNc1ccccc1[N+](=O)[O-]
InChIKey: GVGDDEYVTBKACE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (719 to 832 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by NMR analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 195.22, ALogP 1.36, HBA 4, HBD 2, PSA 81.19, QED 0.42
Compound (SMILES): N[C@@H](CCCCC(=O)O)C(=O)O
InChIKey: JUQLUIFNNFIIKC-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to ARG1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 175.18, ALogP 0.04, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: UOKGZPYGRJDACN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 275.31, ALogP 2.77, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Cc1cc(Nc2nccn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: XWFNCZUACYBPGT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 297.35, ALogP 2.63, HBA 7, HBD 2, PSA 83.79, QED 0.61
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
InChIKey: KRIWIRSMQRQYJG-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of ERK8
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 385.47, ALogP 1.59, HBA 8, HBD 5, PSA 114.94, QED 0.38
Compound (SMILES): O=C(O)CN(CC(=O)O)CC(=O)O
InChIKey: MGFYIUFZLHCRTH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 191.14, ALogP -1.46, HBA 4, HBD 3, PSA 115.14, QED 0.47
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F
InChIKey: XMUBEPVSEUVEBW-VFUOTHLCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 275.18, ALogP -2.54, HBA 6, HBD 5, PSA 119.25, QED 0.38
Compound (SMILES): COc1cccc(Nc2nc(N3CCS(=O)(=O)CC3)nc3c2cnn3C)c1
InChIKey: IDYJWHSIWMIDKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 388.45, ALogP 1.35, HBA 9, HBD 1, PSA 102.24, QED 0.71
Compound (SMILES): Cn1ncc2c(NCCCS(C)(=O)=O)nc(-c3cccc4n[nH]cc34)nc21
InChIKey: YZTXAMRYFBNCHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 385.45, ALogP 1.75, HBA 8, HBD 2, PSA 118.45, QED 0.49
Compound (SMILES): CCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: MEANENDBNRVQSP-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.47, ALogP 2.69, HBA 6, HBD 3, PSA 102.04, QED 0.63
Compound (SMILES): CNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIKey: ORJNBGRVTFLPLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 403.55, ALogP 2.58, HBA 6, HBD 3, PSA 102.04, QED 0.69
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)N[C@@H]1CCNC1)CCCC2
InChIKey: CFYCEUGQUDABFL-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.57, ALogP 3.45, HBA 6, HBD 3, PSA 88.05, QED 0.59
Compound (SMILES): CCCc1cc(-c2cc(C(=O)N(CCN(C)C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: AGGVJWZHDDIPAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.55, ALogP 5.19, HBA 5, HBD 0, PSA 73.12, QED 0.41
Compound (SMILES): Cc1nc2cc(OC(F)(F)F)ccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: ACFOZQUWTKSSQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.38, ALogP 4.19, HBA 5, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): O=C(Cn1cc(CNS(=O)(=O)c2ccc(I)cc2)nn1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: WXICWMCKWJCJBV-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 639.5, ALogP 2.88, HBA 10, HBD 1, PSA 136.11, QED 0.29
Compound (SMILES): O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
InChIKey: BLFSPSZATDQQMK-NDEPHWFRSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.71, ALogP 6.91, HBA 3, HBD 2, PSA 66.4, QED 0.16
Compound (SMILES): Cc1nc(N)nc2c1nc(-c1cn[nH]c1)c(=O)n2C(C)C
InChIKey: YIFGKPFEGAUADP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.31, ALogP 1.05, HBA 7, HBD 2, PSA 115.37, QED 0.73
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 288.41, ALogP 2.44, HBA 3, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: DMYYPSLMFSEFCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.41, ALogP 3.26, HBA 7, HBD 3, PSA 128.07, QED 0.47
Compound (SMILES): O=C(O)c1cc(-c2ccccn2)n[nH]1
InChIKey: SJBWHTBPIJXUFP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 189.17, ALogP 1.17, HBA 3, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): O=C(O)C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIKey: VJLMRHSHSNLOGC-NOPZTHQXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 456.4, ALogP 2.21, HBA 8, HBD 4, PSA 167.66, QED 0.31
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O
InChIKey: VEYZCVBECUYIJZ-AWEZNQCLSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli JLD271 harboring QscR expression plasmid pJN105Q and pPA1897-lacZ transcriptional fusion reporter pSC11-Q measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 3319 nM (pChEMBL 5.480000019073486)
Descriptors: MW 296.41, ALogP 2.09, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1
InChIKey: USQOBCXXBZGYAH-PMACEKPBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in Reaction Buffer containing 40 μM NAAG to a final volume of 100 μL. Then, 25 μL of this solution was transferred to each of three wells in a microtiter plate, and 5 μL aliquots were serially diluted into 20 μL of solution containing 40 μM NAAG over 10 wells (5-fold dilutions). Inhibitor concentration therefore ranged over 6 orders of magnitude in these experiments. rhPSMA (20 ng/mL in Reaction Buffer, 20 μL, R&D Research) was then added to each well. The plate was incubated at room temperature for 15 min, and then heated to 95 °C. for 3 minutes. The plate was allowed to cool to room temperature, and glutamic acid levels were measured using a commercially available Amplex® − Red Glutamic Acid/Glutamate Oxidase Assay Kit (Invitrogen). Fluorescence intensities were measured using a Synergy 2 multiwell plate reader (Biotek), fitted with excitation and emission filters of 545 nm and 590 nm, respectively. Ki values were obtained from IC50 values using the Cheng-Prusoff equation, a substrate concentration of 20 μM, and a Km value of 0.925 μM.
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 591.62, ALogP -0.27, HBA 12, HBD 5, PSA 229.89, QED 0.09
Compound (SMILES): CCOc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)O
InChIKey: MVWFAKKKMGICFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.44, ALogP 3.52, HBA 8, HBD 2, PSA 126.02, QED 0.56
Compound (SMILES): NCCOC[C@H](N)C(=O)O
InChIKey: SLTGLTLBIVDQKE-BYPYZUCNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 148.16, ALogP -1.63, HBA 4, HBD 3, PSA 98.57, QED 0.41
Compound (SMILES): CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-KRWDZBQOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 156.1, ALogP -1.24, HBA 3, HBD 3, PSA 103.02, QED 0.47
Compound (SMILES): NC[C@@H](O)c1ccc(O)cc1
InChIKey: QHGUCRYDKWKLMG-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 4113 nM (pChEMBL 5.389999866485596)
Descriptors: MW 153.18, ALogP 0.38, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): O=C(O)c1nonc1O
InChIKey: IBRWUZLLHSXPKL-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of recombinant Plasmodium falciparum LDH
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 130.06, ALogP -0.53, HBA 5, HBD 2, PSA 96.45, QED 0.53
Compound (SMILES): COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIKey: GYQRHHQPEMOLKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.43, ALogP 4, HBA 4, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): CC(=O)c1sc(Nc2ccccc2)nc1C
InChIKey: UIIUOFPGDKBCEZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.31, ALogP 3.4, HBA 4, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: NZNTWOVDIXCHHS-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: XPYBSIWDXQFNMH-UYFOZJQFSA-N
Target: Fructose-bisphosphate aldolase, glycosomal (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P07752
Assay: Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 to 15 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.11, ALogP -3.14, HBA 8, HBD 7, PSA 211.28, QED 0.21
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: CQERVFFAOOUFEQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.25, ALogP 2.54, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UQGKLARJCHZHSS-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.53
Compound (SMILES): NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: LFERELMXERXKKQ-KMXXXSRASA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Apparent inhibition constant against mammalian liver alcohol dehydrogenase (ADH)
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 663.43, ALogP -2.37, HBA 18, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): O=C(NO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: OHQFMJPEBPCIEQ-JJYYJPOSSA-N
Target: Glucose-6-phosphate isomerase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q9N1E2
Assay: Inhibition of rabbit cytosolic phosphoglucose isomerase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 261.12, ALogP -3.32, HBA 7, HBD 7, PSA 176.78, QED 0.15
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1
InChIKey: DLYMRVCQTVOYEW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br
InChIKey: LXMNWKJHYOZUQL-UHFFFAOYSA-N
Target: Unconventional myosin-Va (SINGLE PROTEIN), Gallus gallus
UniProt: Q02440
Assay: Inhibition of chicken myosin 5a assessed as ATP hydrolysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 553.67, ALogP 6.2, HBA 1, HBD 2, PSA 36.02, QED 0.43
Compound (SMILES): Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIKey: SVHOVVJFOWGYJO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.59, ALogP 5.2, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N[C@H]3CCCNC3)nc3ccnn23)cc1
InChIKey: WJOUGMPFYANZMI-INIZCTEOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P49138
Assay: Inhibition of MAPKAP-K2 in mouse whole blood assessed as inhibition of LPS-induced TNFalpha production by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.47, ALogP 3.34, HBA 7, HBD 3, PSA 75.51, QED 0.62
Compound (SMILES): OCCOCCO
InChIKey: MTHSVFCYNBDYFN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 106.12, ALogP -1.01, HBA 3, HBD 2, PSA 49.69, QED 0.45
Compound (SMILES): C=C(OP(=O)(O)O)C(=O)O
InChIKey: DTBNBXWJWCWCIK-UHFFFAOYSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase from swine kidney at a pH 6
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 168.04, ALogP -0.31, HBA 3, HBD 3, PSA 104.06, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: XBMULXNXJLWLLD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 362.45, ALogP 5.49, HBA 4, HBD 1, PSA 47.14, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: XWHHYOYVRVGJJY-QMMMGPOBSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 26854.5 nM (pChEMBL 4.570000171661377)
Descriptors: MW 183.18, ALogP 0.78, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIKey: HVAUUPRFYPCOCA-AREMUKBSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 523.69, ALogP 5.62, HBA 7, HBD 0, PSA 94.12, QED 0.07
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: HLOADLNVPDIIIB-KVQBGUIXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 427.2, ALogP -1.42, HBA 10, HBD 6, PSA 232.34, QED 0.29
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCOP(=O)(O)O
InChIKey: IISKWLQYGVRJHI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56109
Assay: Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba expressed in Escherichia coli JM109
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.1, ALogP -1.19, HBA 6, HBD 5, PSA 174.06, QED 0.16
Compound (SMILES): O=C1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
InChIKey: MYIILBMNTUDZDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.4, ALogP 2.71, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): NCc1ccc([N+](=O)[O-])cc1
InChIKey: ODVBBZFQPGORMJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 152.15, ALogP 1.05, HBA 3, HBD 1, PSA 69.16, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1cccnc1)C2=O
InChIKey: LSJKARAMQNGZDF-YOEKFXIASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.56, ALogP 2.69, HBA 6, HBD 1, PSA 119.66, QED 0.69
Compound (SMILES): Cc1ccc(CCC(=O)O)cc1
InChIKey: LDYGRLNSOKABMM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 164.2, ALogP 2.01, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChIKey: MMXZSJMASHPLLR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells assessed as inhibition constant using furimazine as substrate incubated for 30 mins followed by substrate addition by in presence of 10-(4-(2-(4-(4-((2,8-dicarboxy-6-hydroxy-10-methylpyrido[3,2-g]quinolin-4-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)ethoxy)phenyl)-5,5-difluoro-2,7,9-trimethyl-5H-imidazo[1,2-c]pyrrolo[2,1-f][1,3,2]diazaborinin-6-ium-5-uide
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 330.21, ALogP 0.55, HBA 6, HBD 4, PSA 174.72, QED 0.59
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1
InChIKey: PLXOQMHGHDZMSX-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 427.51, ALogP 2.25, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1CSCN1
InChIKey: DZLNHFMRPBPULJ-VKHMYHEASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 133.17, ALogP -0.27, HBA 3, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): S1SSSSSSS1
InChIKey: JLQNHALFVCURHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped-flow CO2 hydration assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 256.54, ALogP 5.19, HBA 8, HBD 0, PSA 0, QED 0.54
Compound (SMILES): O=CCCCC=O
InChIKey: SXRSQZLOMIGNAQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChIKey: CITHEXJVPOWHKC-UUWRZZSWSA-O
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) at 60 uM by surface plasmon resonance analysis
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 678.95, ALogP 9.68, HBA 7, HBD 1, PSA 108.36, QED 0.03
Compound (SMILES): O=S1(=O)NCCCNc2nc(ncc2Br)Nc2cccc1c2
InChIKey: AWSQADBSXFTFKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.26, ALogP 2.08, HBA 6, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): Ic1cn[nH]c1
InChIKey: LLNQWPTUJJYTTE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.97, ALogP 1.01, HBA 1, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1
InChIKey: FSVJFNAIGNNGKK-KRWDZBQOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccnc21
InChIKey: IEVFQDJUDLCOQY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 10 mins by spectrophotometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.35, ALogP 3.74, HBA 5, HBD 1, PSA 68.01, QED 0.55
Compound (SMILES): O=C(CCc1ccccc1)Cn1cncn1
InChIKey: WVMHBWUDAPTOQF-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 215.26, ALogP 1.48, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCP(=O)(O)O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: VGMTVMSJTCIQMF-AJIIGFCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to wild-type HIV1 protease expressed in Escherichia coli BL21(DE3) assessed as inhibition constant using (2-aminobenzoyl)Thr-Ile-Nle-(p-nitro)Phe-Gln-Arg peptide as substrate preincubated for 15 mins followed by substrate addition by fluorimeter analysis
Measurement: Ki = 0.0133 nM (pChEMBL 10.880000114440918)
Descriptors: MW 672.69, ALogP 2.32, HBA 10, HBD 4, PSA 190.39, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cccc2cccnc12
InChIKey: XYEPUTZVZYUENX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 222.27, ALogP 1.61, HBA 3, HBD 1, PSA 59.06, QED 0.84
Compound (SMILES): CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: YGDVMSPWZQHNMB-NEQMZLFVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis DHFR
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 486.58, ALogP 3.98, HBA 8, HBD 2, PSA 128.95, QED 0.46
Compound (SMILES): COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(COC(=O)c2ccccc2Cl)cc1
InChIKey: MDNCEOVGVRNOIK-NAYUSWPISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.06, ALogP 6.39, HBA 5, HBD 1, PSA 56.79, QED 0.25
Compound (SMILES): Brc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1
InChIKey: UHWXWBPDHHMNSG-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.33, ALogP 5.26, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): CC1=C(C=CC(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001136a RARA
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): NC(=O)c1ccccc1O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIKey: VZUNLOUVARCFRX-PIIMJCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1
InChIKey: MXQRIZAKRVYJHN-RUYXUALKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): Cc1cc(C(N)=O)ccc1O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIKey: DIBOAEDLUWGCBT-PMOLBWCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c(F)c1
InChIKey: ZLTQSXAPKBXBCJ-PIIMJCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 8188 nM (pChEMBL 5.090000152587891)
Descriptors: MW 354.43, ALogP 3.5, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)nc1
InChIKey: JFWPMQLTKWIWER-PIIMJCKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): O=c1[nH]c(COCCc2cccc(Cl)c2)nc2ncccc12
InChIKey: HEKFYWONLKTJOD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor assessed as GTPgammaS binding
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 315.76, ALogP 2.73, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CN(C)CCC(c1ccc2ccccc2c1)n1ncnn1
InChIKey: WHNHYVQHXLVZHR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK cells
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 281.36, ALogP 2.37, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CNCCC(c1ccc2ccccc2c1)n1ncnn1
InChIKey: DKLPATDCBOSBMT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK cells
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 267.34, ALogP 2.03, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: KISLMUFPBIQGQG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 3002 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.6, ALogP 4.75, HBA 6, HBD 2, PSA 65.43, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCCc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: XWBYTRHYSGYXMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.62, ALogP 6.33, HBA 4, HBD 1, PSA 50.16, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: OPCWAMRSIJKFLU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 470.59, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: PLBUWRAQUFITGN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 456.57, ALogP 5.55, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc3ccccc3s2)CCNC1
InChIKey: MUCOWQIQUFKAFL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 315.48, ALogP 4.89, HBA 3, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc3ccccc3[nH]2)CCNC1
InChIKey: GBLULAKVGYVWTB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 298.43, ALogP 4.16, HBA 2, HBD 2, PSA 44.89, QED 0.83