lovingscience/chembl-v37-raw-activities huggingface dataset:
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: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP 4.07, HBA 5, HBD 1, PSA 54.7, QED 0.62
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 2)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 517.12, ALogP 6.09, HBA 5, HBD 1, PSA 70.5, QED 0.29
Compound (SMILES): O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: VQLWORQLQXNPGX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 towards Leukotriene B4 (LTB4) Receptor. (Experiment conducted in the absence of NDGA)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.59, ALogP 5.43, HBA 6, HBD 1, PSA 91.29, QED 0.3
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 2
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 551.06, ALogP 7.5, HBA 6, HBD 1, PSA 102.56, QED 0.14
Compound (SMILES): COc1ccc(OC)c(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)c1
InChIKey: RMQCFEGMJILWGY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.19, HBA 6, HBD 1, PSA 63.93, QED 0.64
Compound (SMILES): O=C1COc2ccc(C(CN3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1
InChIKey: UNJYQCNNMVPFQL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.49, ALogP 4.55, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: XPGJLLTWODTDLV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.58, ALogP 6.07, HBA 4, HBD 0, PSA 28.48, QED 0.39
Compound (SMILES): COc1cccc(OC)c1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O
InChIKey: RJSCHJNECJRYPS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.19, HBA 6, HBD 1, PSA 63.93, QED 0.64
Compound (SMILES): COc1ccc(F)cc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O
InChIKey: DNJRLEUQLBFTBT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 408.47, ALogP 3.32, HBA 5, HBD 1, PSA 54.7, QED 0.68
Compound (SMILES): NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: WUWFMDMBOJLQIV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.93, ALogP 3.83, HBA 5, HBD 1, PSA 54.7, QED 0.65
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 2
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-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 365.79, ALogP 2.36, HBA 5, HBD 2, PSA 88.56, QED 0.87
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 2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.19, ALogP 7.39, HBA 6, HBD 1, PSA 93.56, QED 0.17
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 = 8912.5 nM (pChEMBL 5.050000190734863)
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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.42, ALogP 4.74, HBA 2, HBD 1, PSA 41.99, QED 0.75
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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 9.772 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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 8.71 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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 386.88, ALogP 6.14, HBA 2, HBD 0, PSA 33.2, QED 0.42
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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 366.46, ALogP 5.48, HBA 2, HBD 0, PSA 33.2, QED 0.48
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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 12.88 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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 169.82 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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 478.63 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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.4, ALogP 4.66, HBA 2, HBD 0, PSA 33.2, QED 0.7
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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 2.884 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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 3.388 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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
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](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: CFOIEAVNWPDREA-FSEITFBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured in cloned Opioid receptor mu 1 expressed in CHO cells using [3H]- DAMGO as radioligand.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 735.88, ALogP 3.58, HBA 7, HBD 6, PSA 177.17, QED 0.08
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccc2c2c1CCc1ccccc1-2
InChIKey: JNBHOAKDJGYQGY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 8.913 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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 366.46, ALogP 5.48, HBA 2, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-CQSZACIVSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
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 binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells determined by competitive inhibition of 1 nM [3H]DPDPE.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: WRPLGMBDXVBPEG-FLUOCFNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for binding affinity by [3H]diprenorphine displacement for Opioid receptor mu 1 was carried on crude membrane fractions obtained from the whole rat brain minus cerebellum..
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 981.17, ALogP -2.55, HBA 12, HBD 14, PSA 416.05, QED 0.02
Compound (SMILES): CCC(C)N1CCCc2c(nc3ccccc3c2-c2ccccc2)C1=O
InChIKey: LIKRETBXJYZCFC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.46, ALogP 5.09, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CIEYTVIYYGTCCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CCC(C)N1CCCc2c(nc(-c3ccccc3)c3ccccc23)C1=O
InChIKey: ZPGQGOBFLQNSNU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.46, ALogP 5.09, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: NASCCIIJTKUYKE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.44, ALogP 5.14, HBA 2, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1F
InChIKey: PBDVYJLASLOWGK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.87, ALogP 5.93, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CCCCC1c2c(nc3ccccc3c2-c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XHACLXKNCUGNGZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.53, ALogP 6.79, HBA 2, HBD 0, PSA 33.2, QED 0.35
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1
InChIKey: IDNZRSXQOGDYGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Tested for 5-hydroxytryptamine 4 binding affinity against renzapride
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.88, ALogP 3.07, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): CCC(C)NC(=O)c1nc(-c2ccccc2)c2ccccc2c1C
InChIKey: AKJZELBCYQKPGD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.42, ALogP 4.74, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1
InChIKey: YOYJHNWZFDWQHG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 386.88, ALogP 5.79, HBA 2, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): O=C1c2nc(-c3ccccc3)c3ccccc3c2C=CCN1Cc1ccccc1
InChIKey: FJHVWULIKMATJO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 376.46, ALogP 5.57, HBA 2, HBD 0, PSA 33.2, QED 0.47
Compound (SMILES): CCC(C)N1CC=Cc2c(nc(-c3ccccc3)c3ccccc23)C1=O
InChIKey: MAHKREFCVQVJQL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat.
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.44, ALogP 5.17, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: PMFRGRJAWCHTET-XQBCOKNFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 569.71, ALogP 3.09, HBA 5, HBD 6, PSA 149.34, QED 0.15
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)ccc2c1OC(C(=O)[O-])CC2.[Na+]
InChIKey: WMAKAGXIPNEBAS-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against LTB4 receptor in guinea pig membrane
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 456.54, ALogP 4.74, HBA 6, HBD 2, PSA 102.29, QED 0.37
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OC(CC)C(=O)O
InChIKey: DKTWJFBNXZNLCC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against LTB4 receptor in guinea pig membrane
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 458.55, ALogP 5.2, HBA 6, HBD 2, PSA 102.29, QED 0.3
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
InChIKey: SPLVKFAWAJHAKR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 309.8, ALogP 1.9, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCCc1cc(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)cc2c1OC(C(=O)O)CC2
InChIKey: DUJZETRWEYFSCU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against LTB4 receptor in guinea pig membrane
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 484.59, ALogP 5.43, HBA 6, HBD 1, PSA 91.29, QED 0.3
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OCC(=O)O
InChIKey: CIWVPNKIARJXNJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against LTB4 receptor in guinea pig membrane
Measurement: Ki = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.5, ALogP 4.42, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 2 hrs by fluorescence polarisation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.25, ALogP 1.11, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc3nc4c(c(N)c3cc12)CCCC4
InChIKey: QIHOMOXYGPCBDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.41, ALogP 3.74, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Nc1c2c(nc3nn(-c4ccccc4)cc13)CCCC2
InChIKey: RNSAESUFHDRKBI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory concentration against rat brain butyrylcholinesterase (BuChE) was determined using Ellman's method
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 264.33, ALogP 2.88, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
InChIKey: UBQYURCVBFRUQT-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His6-tagged TET2 (unknown origin) expressed in Escherichia coli assessed as reduction in 5-methylcytosine oxidation by measuring 5-carboxylcytosine level by FRET assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-GFCCVEGCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Efficacy against TRAF-beta-1 reporter cells
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIKey: HXCDEZDRGXIHKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.46, ALogP 5.05, HBA 5, HBD 0, PSA 28.48, QED 0.46
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OC(C)C(=O)O
InChIKey: OKFACFPGTJRCNQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against LTB4 receptor in guinea pig membrane
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 444.52, ALogP 4.81, HBA 6, HBD 2, PSA 102.29, QED 0.34
Compound (SMILES): Cc1cccc(C)c1OCC(C)N
InChIKey: VLPIATFUUWWMKC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG K channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CCOc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: RDJVLRSIEZYPNB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.55, ALogP 5.26, HBA 6, HBD 1, PSA 86.47, QED 0.37
Compound (SMILES): Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
InChIKey: GLVRJEJEXGVOMJ-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 13004 nM (pChEMBL 4.889999866485596)
Descriptors: MW 252.32, ALogP 2.74, HBA 4, HBD 1, PSA 55.04, QED 0.53
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(OC)c1
InChIKey: RHILQJOZXGCAIS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 479.96, ALogP 5.53, HBA 6, HBD 1, PSA 86.47, QED 0.36
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: JCYAYKQSZYSTGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.5, ALogP 4.02, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(Cl)c1
InChIKey: XGJGGEIDHKFIRB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.38, ALogP 6.17, HBA 5, HBD 1, PSA 77.24, QED 0.34
Compound (SMILES): C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIKey: BLNGJVAUJVYIMH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 490, ALogP 6.25, HBA 5, HBD 1, PSA 77.24, QED 0.28
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1OC
InChIKey: MBVFXDSKQKPYPC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 487.6, ALogP 5.82, HBA 6, HBD 1, PSA 86.47, QED 0.3
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2C)c(Cl)c1
InChIKey: APSWMQVSEDQAFN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 463.97, ALogP 5.83, HBA 5, HBD 1, PSA 77.24, QED 0.37
Compound (SMILES): C[C@@H]1CN(CCCCc2ccc3c(c2)sc(=O)n3C)C[C@H](C)N1
InChIKey: WWHQUUWBFSSVDA-OKILXGFUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.5, ALogP 2.6, HBA 5, HBD 1, PSA 37.27, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCc2ccc3c(c2)sc(=O)n3C)C[C@H](C)N1
InChIKey: JJZCOPQZNMJSKH-TXEJJXNPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.45, ALogP 1.82, HBA 5, HBD 1, PSA 37.27, QED 0.94
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: WCGXJPFHTHQNJL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 3.59, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1C
InChIKey: SZDCHUGPQOSQTF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.6, ALogP 6.12, HBA 5, HBD 1, PSA 77.24, QED 0.32
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1Cl
InChIKey: FPHIRTQRLMIFKH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.02, ALogP 6.47, HBA 5, HBD 1, PSA 77.24, QED 0.29
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)cc1
InChIKey: JVCNVAREAJSFCC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.94, ALogP 5.52, HBA 5, HBD 1, PSA 77.24, QED 0.4
Compound (SMILES): CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: WAZHPOHPQXBJKI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 456.54, ALogP 5.3, HBA 5, HBD 1, PSA 81.42, QED 0.37
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIKey: NUAABSUTOZGFHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.41, ALogP 4.27, HBA 5, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: SWLVEYCAYXPYDG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 443.55, ALogP 5.43, HBA 5, HBD 1, PSA 77.24, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO
InChIKey: LPMBTLLQQJBUOO-KTKRTIGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.59, ALogP 4.84, HBA 3, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.54, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.29
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C)c1
InChIKey: ARHOSMNWKKLMPB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 429.52, ALogP 5.17, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: SLJYWTLSAGYJBD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.49, ALogP 4.7, HBA 5, HBD 1, PSA 76.72, QED 0.47
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIKey: IVPBWXCQFBOUNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 436.41, ALogP 4.27, HBA 5, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: VOKSWYLNZZRQPF-GDIGMMSISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor type 2 in whole rat brain homogenates except cerebellum using radioligand ([3H]DTG) binding assay.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: ZBVBPDNSLDPENM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.58, ALogP 4.88, HBA 4, HBD 0, PSA 25.24, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC
InChIKey: YLFLZSQBPHMIBS-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 345.57, ALogP 6.66, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): C=CCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: AWKMZCWRZDFTOY-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.56, ALogP 6.43, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: KIBTUVSBDSDCNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.52, ALogP 2.96, HBA 5, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(C)(C)C)c1
InChIKey: QEKKAMCEOXZNBE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.6, ALogP 6.16, HBA 5, HBD 1, PSA 77.24, QED 0.35
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(C)C)c1
InChIKey: YXCTZWLWOZHFGW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 457.57, ALogP 5.99, HBA 5, HBD 1, PSA 77.24, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCO
InChIKey: KFUGLIFIBPAGFC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cloned human Cannabinoid receptor 1
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: VVBLNCFGVYUYGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.36, ALogP 3.05, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Nc1cc2nc3ccccc3nc2cc1N
InChIKey: VZPGINJWPPHRLS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 210.24, ALogP 1.95, HBA 4, HBD 2, PSA 77.82, QED 0.44
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(OC)c1
InChIKey: FLBNBGFOMVPGKE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.52, ALogP 4.87, HBA 6, HBD 1, PSA 86.47, QED 0.42
Compound (SMILES): C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: XQYWOPDIQWBIKC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 455.56, ALogP 5.59, HBA 5, HBD 1, PSA 77.24, QED 0.33
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CCO)CCO
InChIKey: HVEFQBBVYPUGOM-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.6, ALogP 4.95, HBA 3, HBD 2, PSA 60.77, QED 0.26
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: DJSIDVKDEPSWHS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.49, ALogP 4.95, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): CCCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: OHWWHDYWWNVNEK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.6, ALogP 6.21, HBA 5, HBD 1, PSA 77.24, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: RVGDQMKIRQYBTA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.51, ALogP 5.63, HBA 4, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: LEBQJIIQZNRPHY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.49, ALogP 4.86, HBA 5, HBD 1, PSA 77.24, QED 0.47
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: IFUYEJOQMQZCAE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human endothelin B (ETB) receptor expressed in CHO cells
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 457.57, ALogP 5.82, HBA 5, HBD 1, PSA 77.24, QED 0.34
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIKey: QVYYLUKFJCBJPC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.6, ALogP 6.09, HBA 6, HBD 1, PSA 94.31, QED 0.24
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: PFEUKVRZIQOBBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.57, ALogP 3.74, HBA 5, HBD 0, PSA 28.48, QED 0.57