lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc(O)c2C[C@@H]1C
InChIKey: RGZPLWVASVRKAR-XJKSGUPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of [3H]NPA to striatal Dopamine receptor D2 binding sites
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCC(CSC(CCc1ccccc1C(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: JXAWNAIIHIBJIC-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 564.1, ALogP 7.68, HBA 5, HBD 2, PSA 96.72, QED 0.17
Compound (SMILES): Cc1ccc(C(C)Nc2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1
InChIKey: DLOLFQZEKAMAKM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.55, ALogP 5.02, HBA 4, HBD 1, PSA 37.27, QED 0.6
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2ccccc2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: POAFNNRQISTGEJ-NLOOUEOZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 657.8, ALogP 7.13, HBA 7, HBD 1, PSA 111.6, QED 0.18
Compound (SMILES): COc1ccccc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O
InChIKey: MGVFKHIJORWPIN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 390.48, ALogP 3.18, HBA 5, HBD 1, PSA 54.7, QED 0.7
Compound (SMILES): O=c1c(-c2ccccc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: NZNYFHPTQFALGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 360.46, ALogP 3.17, HBA 4, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): CCC(CSC(CCc1ccccc1-c1nnnn1C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: FEJPDKBAXFOZNA-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 602.16, ALogP 7.18, HBA 8, HBD 1, PSA 103.02, QED 0.15
Compound (SMILES): CCOC(=O)Nc1ccccc1CCC(SCC(CC)C(=O)[O-])c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: MTNZFKDIUHEFFD-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 605.2, ALogP 8.76, HBA 5, HBD 2, PSA 88.52, QED 0.15
Compound (SMILES): CCC(CSC(CCc1ccccc1C(=O)NS(=O)(=O)c1ccccc1C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: MQPYQNYACRKTRW-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 717.31, ALogP 8.41, HBA 7, HBD 2, PSA 122.66, QED 0.11
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2s1
InChIKey: YEDUAINPPJYDJZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): O=c1c(Nc2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: YDERVMVDVJLMFH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 427.47, ALogP 5.3, HBA 4, HBD 1, PSA 37.27, QED 0.58
Compound (SMILES): Cc1ccc(Nc2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1
InChIKey: JLCLSMWGDDQREJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 373.5, ALogP 4.59, HBA 4, HBD 1, PSA 37.27, QED 0.69
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(Cn1ccnc1)c1ccccc1
InChIKey: KCGULYCKVHGSFH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 5.02, HBA 4, HBD 0, PSA 39.82, QED 0.46
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2C(=O)CC
InChIKey: PPKQMPGSPPSHKB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 263.32, ALogP 2.71, HBA 5, HBD 0, PSA 56.14, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of rat kidney aldehyde reductase at 0.1 mM after 20 mins by spectrometric analysis
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(=O)c1ccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)cc1
InChIKey: QDFVHDOCWOREKM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.49, ALogP 3.37, HBA 5, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): O=c1c(-c2ccccc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: CMEOQHOBYZAUEU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 344.46, ALogP 4.2, HBA 3, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): O=c1[nH]c2ccccc2o1
InChIKey: ASSKVPFEZFQQNQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 135.12, ALogP 1.12, HBA 2, HBD 1, PSA 46, QED 0.59
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VBWDWSVVPKNCGW-XERFRFFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 617.71, ALogP -0.03, HBA 7, HBD 7, PSA 198.75, QED 0.2
Compound (SMILES): c1ccc2ncccc2c1
InChIKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 129.16, ALogP 2.23, HBA 1, HBD 0, PSA 12.89, QED 0.53
Compound (SMILES): CCCCC(=O)c1ccc2c(c1)sc(=O)n2CCN(C)C
InChIKey: FDDDNMGLWCABNI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.43, ALogP 3, HBA 5, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: LABQDBMZPVLBTI-LAJGZZDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 571.68, ALogP 1.53, HBA 6, HBD 5, PSA 153.86, QED 0.3
Compound (SMILES): CC(CSC(CCc1ccccc1C(=O)N(C)CO)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: PZVKOQTVIUEKOI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 593.15, ALogP 6.62, HBA 6, HBD 2, PSA 99.96, QED 0.17
Compound (SMILES): CCC(CSC(CCc1ccccc1-c1nn[nH]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: VDYYNRNEPJZKCY-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 588.13, ALogP 7.17, HBA 7, HBD 2, PSA 113.88, QED 0.15
Compound (SMILES): CC1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3CC12
InChIKey: TXYQVRGSLNGUJS-QUIODSOESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.42, ALogP 3, HBA 3, HBD 2, PSA 48.49, QED 0.85
Compound (SMILES): O=c1c(-c2cccc(CO)c2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: CZIDHILBPYABIX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 390.48, ALogP 2.66, HBA 5, HBD 2, PSA 65.7, QED 0.68
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1CCOCC1)c1ccccc1
InChIKey: NTNGSUZTJSVAHC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.45, ALogP 4.46, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCN1CCCC1
InChIKey: XECMJAXOJJUDRA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.46, ALogP 3.39, HBA 5, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): O=c1oc2cc(Cc3ccccc3)ccc2n1CCN1CCOCC1
InChIKey: NUCYMKTYZRNJOP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 338.41, ALogP 2.52, HBA 5, HBD 0, PSA 47.61, QED 0.72
Compound (SMILES): O=C(O)COc1cccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)c1
InChIKey: PNPULJCRZWFKKS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.49, ALogP 4.68, HBA 5, HBD 1, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: KKELZZUYLVXWKR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 442.48, ALogP 5.23, HBA 4, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): CCCCCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIKey: PEDBVGXUGSZQBG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding constant was determined as affinity to displace [3H]LTD4 from Cysteinyl leukotriene D4 receptor on guinea pig lung membrane
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.73, ALogP 7.56, HBA 4, HBD 2, PSA 74.6, QED 0.15
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig trachea using [3H]LTD4
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: YURULKGWGZYSBI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.45, ALogP 4.07, HBA 5, HBD 1, PSA 54.7, QED 0.62
Compound (SMILES): CC(CCC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)N(C)C
InChIKey: RNIYBTBWFIDQPX-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.11, ALogP 7.2, HBA 4, HBD 1, PSA 70.5, QED 0.27
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIKey: NIXBZRJGJRDATK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined (Experiment 1)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 517.12, ALogP 6.09, HBA 5, HBD 1, PSA 70.5, QED 0.29
Compound (SMILES): C=CC1CN2CCC1CC2C(=O)c1ccnc2ccc(OC)cc12
InChIKey: SRFCUPVBYYAMIL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.41, ALogP 3.32, HBA 4, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: VQLWORQLQXNPGX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.45, ALogP 4.07, HBA 5, HBD 1, PSA 54.7, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)s1
InChIKey: VGTHBNMEDCRZEL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.52, ALogP 3.44, HBA 6, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): O=Cc1ccccc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O
InChIKey: RCERLLBHZQVWIV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.47, ALogP 2.98, HBA 5, HBD 1, PSA 62.54, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccccc1CCC(SCCC(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: XDSDDBIKDGXGBR-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 585.15, ALogP 6.72, HBA 6, HBD 2, PSA 105.59, QED 0.18
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: ZVVCSBSDFGYRCB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 484.59, ALogP 5.43, HBA 6, HBD 1, PSA 91.29, QED 0.3
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIKey: UEQKTSFDQCPOSN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.09, ALogP 5.89, HBA 6, HBD 1, PSA 79.73, QED 0.3
Compound (SMILES): CCNC(=O)c1ccccc1CCC(SCC(CC)C(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: CVCFVMRQNMVXDJ-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 591.17, ALogP 7.73, HBA 5, HBD 2, PSA 88.52, QED 0.16
Compound (SMILES): CC(CSC(CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: QJLCWPDMUANVLL-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 551.06, ALogP 7.5, HBA 6, HBD 1, PSA 102.56, QED 0.14
Compound (SMILES): C[S+]([O-])CCCCCCCCn1ccnc1
InChIKey: LAJPERLEDLZRMI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 242.39, ALogP 2.6, HBA 3, HBD 0, PSA 40.88, QED 0.49
Compound (SMILES): COc1ccc(OC)c(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)c1
InChIKey: RMQCFEGMJILWGY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 420.51, ALogP 3.19, HBA 6, HBD 1, PSA 63.93, QED 0.64
Compound (SMILES): O=c1c(Nc2ccccc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: JCLIAVBGZKSIAH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 4.28, HBA 4, HBD 1, PSA 37.27, QED 0.71
Compound (SMILES): O=C1COc2ccc(C(CN3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1
InChIKey: UNJYQCNNMVPFQL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.49, ALogP 4.55, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): O=C([O-])CCSC(CCc1ccccc1C(=O)N1CCCCC1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: SQVFVKCSHPLHQX-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 603.18, ALogP 7.98, HBA 5, HBD 1, PSA 79.73, QED 0.18
Compound (SMILES): CN(C)C(=O)c1ccccc1CCC(SCCC(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: RGCMPQPSBHMNGD-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 563.12, ALogP 7.05, HBA 5, HBD 1, PSA 79.73, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: XPGJLLTWODTDLV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 483.58, ALogP 6.07, HBA 4, HBD 0, PSA 28.48, QED 0.39
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(SCc2ccc3ccc(Cl)cc3n2)c1
InChIKey: LVGXGGOLOINPQF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 535.16, ALogP 6.6, HBA 6, HBD 1, PSA 70.5, QED 0.21
Compound (SMILES): CC(CSC(CCc1ccccc1C(C)C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: RAHBRNCIHLBYCK-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 548.15, ALogP 8.72, HBA 4, HBD 1, PSA 59.42, QED 0.19
Compound (SMILES): CC(CCC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)N(C)C
InChIKey: OEBOGVZKAGANGB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 529.1, ALogP 6.61, HBA 5, HBD 1, PSA 79.73, QED 0.27
Compound (SMILES): COc1cccc(OC)c1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O
InChIKey: RJSCHJNECJRYPS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 420.51, ALogP 3.19, HBA 6, HBD 1, PSA 63.93, QED 0.64
Compound (SMILES): c1cn(CCCCCCCc2nnn[nH]2)cn1
InChIKey: WRPJDDNMILCNOO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 234.31, ALogP 1.59, HBA 5, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): c1cn(CCCCCCCn2ccnc2)cn1
InChIKey: SDYQMTAMZPNGJF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 232.33, ALogP 2.73, HBA 4, HBD 0, PSA 35.64, QED 0.66
Compound (SMILES): COc1ccc(F)cc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O
InChIKey: DNJRLEUQLBFTBT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.47, ALogP 3.32, HBA 5, HBD 1, PSA 54.7, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccccc1CCC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIKey: PQWDXTSMXAQPLC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 563.12, ALogP 7.05, HBA 5, HBD 1, PSA 79.73, QED 0.2
Compound (SMILES): CCC1Nc2ccc(C)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SKOKNDQISYIJPD-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 424.51, ALogP 4.65, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: WUWFMDMBOJLQIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.35, ALogP 2.04, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O
InChIKey: ZXAORBJNVHWABO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.93, ALogP 3.83, HBA 5, HBD 1, PSA 54.7, QED 0.65
Compound (SMILES): O=C([O-])CCSC(CCc1ccccc1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: LZEBRNLNVCOQNV-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 492.04, ALogP 7.35, HBA 4, HBD 1, PSA 59.42, QED 0.24
Compound (SMILES): CCC(CSC(CCc1ccccc1C(N)=O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: HNTYTLAKYXYMEQ-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 563.12, ALogP 7.08, HBA 5, HBD 2, PSA 102.51, QED 0.18
Compound (SMILES): CCCCC1Nc2ccc(C(C)C)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UAMNNIIFIXKFSF-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.62, ALogP 6.24, HBA 5, HBD 2, PSA 86.8, QED 0.31
Compound (SMILES): O=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCCc1ccccc1
InChIKey: HPDCVSUTOBCBFF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding constant was determined as affinity to displace [3H]LTD4 from Cysteinyl leukotriene D4 receptor on guinea pig lung membrane
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 488.72, ALogP 7.23, HBA 4, HBD 2, PSA 74.6, QED 0.17
Compound (SMILES): CC(CSC(CCc1ccccc1C(=O)N(C)C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: HZJBQKBZJJGRBH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 577.15, ALogP 7.3, HBA 5, HBD 1, PSA 79.73, QED 0.19
Compound (SMILES): O=C(O)/C=C\CCCCCn1ccnc1
InChIKey: BUNBRYAWSVWOMM-XQRVVYSFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 208.26, ALogP 2.08, HBA 3, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): CC(CSC(CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): O=C(CCCCCCCn1ccnc1)c1ccccc1
InChIKey: AINCPQDGGBEQSC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 270.38, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.51
Compound (SMILES): NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.79, ALogP 2.36, HBA 5, HBD 2, PSA 88.56, QED 0.87
Compound (SMILES): CCCCC1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)c2ccccc2N1C
InChIKey: VEZTVLPVSPYBHQ-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.56, ALogP 5.14, HBA 5, HBD 1, PSA 78.01, QED 0.42
Compound (SMILES): CCC(CSC(CCc1ccccc1S(C)(=O)=O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: GJZVDLAGAYFVDM-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 598.19, ALogP 7.39, HBA 6, HBD 1, PSA 93.56, QED 0.17
Compound (SMILES): CCCC1Nc2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NYYAWUQQKRNUEW-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.51, ALogP 4.73, HBA 5, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): CN(C)C(=O)CCSC(CCc1ccccc1C(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIKey: FFINJQARVZLDLW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 563.12, ALogP 7.05, HBA 5, HBD 1, PSA 79.73, QED 0.2
Compound (SMILES): CCCCC1Nc2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MZELAPLYHMJGGX-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.54, ALogP 5.12, HBA 5, HBD 2, PSA 86.8, QED 0.42
Compound (SMILES): CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: SPFYMRJSYKOXGV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.4, ALogP 2.32, HBA 5, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): CCC(C)NC(=O)c1nc2ccccc2c(-c2ccccc2)c1C
InChIKey: LOWDOBPWPYWARG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.42, ALogP 4.74, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)c1c(C)nc2ccccc2c1-c1ccccc1
InChIKey: HELHZAWKLDTAKM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.47, ALogP 5.47, HBA 2, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1
InChIKey: HKZWJVCBVZSLQM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 400.91, ALogP 6.14, HBA 2, HBD 0, PSA 33.2, QED 0.41
Compound (SMILES): COc1ccc(N(C)C(=O)c2nc3ccccc3c(-c3ccccc3)c2C)cc1
InChIKey: LKACAMBEOCRVBY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 382.46, ALogP 5.5, HBA 3, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): Cc1c(C(=O)N(C)c2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1
InChIKey: VITHAIPHWHWXDX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 386.88, ALogP 6.14, HBA 2, HBD 0, PSA 33.2, QED 0.42
Compound (SMILES): CCC1Nc2ccc(C(C)C)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PCJVQAIEWHNOOB-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.56, ALogP 5.46, HBA 5, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: LMAZVQQMVXMTEY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 366.46, ALogP 5.48, HBA 2, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): CCCC1Nc2ccc(C(C)C)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AXDPXIKIADMXCF-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.59, ALogP 5.85, HBA 5, HBD 2, PSA 86.8, QED 0.36
Compound (SMILES): CCC(C)NC(=O)c1nc2ccccc2c(-c2ccccc2F)c1C
InChIKey: WCNHFANMVKHJSC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 336.41, ALogP 4.88, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C1c2nc3ccccc3c(-c3ccccc3)c2CCCN1Cc1ccccc1
InChIKey: GTEBAMQLXVMHMM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.48, ALogP 5.49, HBA 2, HBD 0, PSA 33.2, QED 0.47
Compound (SMILES): O=C1c2nc(-c3ccccc3)c3ccccc3c2CN1Cc1ccccc1
InChIKey: YQHHJXCUDUYJFN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.42, ALogP 5.06, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CCC(C)N1Cc2c(nc(-c3ccccc3)c3ccccc23)C1=O
InChIKey: DUBYMXGLJFCJOV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.4, ALogP 4.66, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CCCC1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)c2ccccc2N1C
InChIKey: GTNGNNPKRUCYMV-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 438.54, ALogP 4.75, HBA 5, HBD 1, PSA 78.01, QED 0.47
Compound (SMILES): CCC(C)N(C)C(=O)c1nc2ccccc2c(-c2ccccc2F)c1C
InChIKey: IYXFYVXZASNRPP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 350.44, ALogP 5.22, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1F
InChIKey: TVBJJLFRXYHVPM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 418.9, ALogP 6.27, HBA 2, HBD 0, PSA 33.2, QED 0.39
Compound (SMILES): CCC(C)N(C)C(=O)c1nc2ccccc2c(-c2ccccc2)c1C
InChIKey: DNKULIGQSCRTMX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 332.45, ALogP 5.08, HBA 2, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): CCC1Nc2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JFWJCWCZUQORCO-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.48, ALogP 4.34, HBA 5, HBD 2, PSA 86.8, QED 0.51
Compound (SMILES): CCCCCCCCCn1ccnc1
InChIKey: KCWDRMKPLNYFEA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 194.32, ALogP 3.63, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): Cc1ccc(CN2Cc3nc4ccccc4c(-c4ccccc4)c3C2=O)cc1
InChIKey: PAGVJDPJIKIPFF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 364.45, ALogP 5.37, HBA 2, HBD 0, PSA 33.2, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccccc2)c2ccccc2n1
InChIKey: VNGRDQIGMNKAIH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 304.39, ALogP 4.38, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: CFOIEAVNWPDREA-FSEITFBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO cells using [3H]- DPDPE as radioligand.
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 735.88, ALogP 3.58, HBA 7, HBD 6, PSA 177.17, QED 0.08
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccccc1C(=O)N(CC)CC
InChIKey: QFLZAGNGBAZYTH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 8209 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.47, ALogP 4.19, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccc2c2c1CCc1ccccc1-2
InChIKey: JNBHOAKDJGYQGY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.48, ALogP 5.27, HBA 2, HBD 0, PSA 33.2, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccc2c2c1OCCc1ccccc1-2
InChIKey: XZAQJVWXRQZEEN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.47, ALogP 5.11, HBA 3, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)nc(-c2ccccc2)c2ccccc12
InChIKey: GDBCZVVIDHCFJO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 366.46, ALogP 5.48, HBA 2, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccccc2)c2ccccc2c1
InChIKey: LDBRJKPODPREDJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 303.4, ALogP 4.99, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccccc1C(=O)N(C)C
InChIKey: YEMHJUCHBAOOHS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)c1ccccc1
InChIKey: GGJKZQAMPQKPKF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 5.49, HBA 2, HBD 0, PSA 33.2, QED 0.49
Compound (SMILES): CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-CQSZACIVSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]-PK-11195 from TPSO in Sprague-Dawley rat brain homogenate after 30 mins by gamma counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccccc1C(=O)N(C)c1ccccc1
InChIKey: JIBPVCGAGDZNGL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 4.99, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCN(CCC)C(=O)c1ccccc1CN(CC)Cc1ccccc1
InChIKey: YAXQLWASFFSGIK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 8867 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.52, ALogP 4.97, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CCC(C)N(C)C(=O)c1nc(-c2ccccc2)c2ccccc2c1C
InChIKey: KSSLWRODFWYIQS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.45, ALogP 5.08, HBA 2, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-DNVJHFABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat mu-opioid receptor expressed in CHO cells by competitive inhibition of 1 nM [3H]DAMGO
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): O=C1c2c(nc3ccccc3c2-c2ccccc2)CN1Cc1ccc(Cl)cc1
InChIKey: DBHXZBIETZLZOV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.87, ALogP 5.71, HBA 2, HBD 0, PSA 33.2, QED 0.45