lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): c1ccc(-c2ccccc2OCCCCn2ccnc2)cc1
InChIKey: KJDFTTWSEUTAKR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.38, ALogP 4.41, HBA 3, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: QUZUPTMNMJTYGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHOp cells assessed as stimulation of mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: DBOQCKFLGLRZBD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): c1ccc2c(c1)c1ccccc1n2CCCN1CCN(C2CCCCC2)CC1
InChIKey: QMRKWGCOHKOCMS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma-2 receptor (unknown origin)
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 375.56, ALogP 5.13, HBA 3, HBD 0, PSA 11.41, QED 0.61
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)Cn1ccnc1
InChIKey: IIHVAAZDEQVTTO-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 214.27, ALogP 2.08, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): OC(CCc1ccc(I)cc1)Cn1ccnc1
InChIKey: XAICPDJBSSNBIF-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.18, ALogP 2.48, HBA 3, HBD 1, PSA 38.05, QED 0.85
Compound (SMILES): C/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: FFUBTEITUNMMOK-NXVVXOECSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: IKNCLLOBJQVKNP-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 205.3, ALogP 1.9, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: CSYQAZGMLGSKCF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.5, ALogP 4.22, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): COC[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: DNWCZLGJLQABLG-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 219.33, ALogP 2.56, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): OC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: VBLILHAGVIRWHD-ZWNOBZJWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 274.19, ALogP 3.21, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): c1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: QTKJASAPCAYRLB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 309.41, ALogP 2.28, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: YSEXVIPNIGQQMN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to Histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12
InChIKey: OYJDQSXEKOWLQF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.6, ALogP 6.66, HBA 4, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: KLPCBCDMRUJYFL-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of uptake by the human dopamine transporter. The reagents were human DAT (HEK293F) cells, GBR 12909 (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 pt polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1×HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human dopamine transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours.12 μL of test compound (10 mM) in DMSO was added to the wells, and nomifensine was used as a control. GBR 12909 (final assay concentration of 10 μM) was used for background signal. The neurotransmitter transporter dye was prepared in AB prior to use.
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): c1ccc(-c2ccccc2OCCCCn2ccnc2)cc1
InChIKey: KJDFTTWSEUTAKR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 4.41, HBA 3, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: QUZUPTMNMJTYGL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp cells
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)Cn1ccnc1
InChIKey: IIHVAAZDEQVTTO-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.27, ALogP 2.08, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): C/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: FFUBTEITUNMMOK-NXVVXOECSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: YSEXVIPNIGQQMN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
InChIKey: JBIMVDZLSHOPLA-LSCVHKIXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 337.42, ALogP 3.59, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of fast sodium current (INa) in Chinese Hamster Ovary (CHO) K1 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: KLPCBCDMRUJYFL-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of uptake by the human serotonin transporter. The reagents were human SERT (HEK293F) cells, fluoxetine (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 μL polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1λ HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human serotonin transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): c1ccc(-c2ccccc2OCCCCn2ccnc2)cc1
InChIKey: KJDFTTWSEUTAKR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.38, ALogP 4.41, HBA 3, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: QUZUPTMNMJTYGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp cells
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)Cn1ccnc1
InChIKey: IIHVAAZDEQVTTO-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.27, ALogP 2.08, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): C/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: FFUBTEITUNMMOK-NXVVXOECSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: YSEXVIPNIGQQMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 muscarinic receptor
Measurement: Ki = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3 receptor expressed in CHO-K1 cells assessed as inhibition of 5-HT induced inward currents preincubated for 30 sec followed by 5HT addition for 2 sec at -60 mV holding potential by ion flux automated patch clamp assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: KLPCBCDMRUJYFL-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a single voltage pulse consisting of a 20 s period holding at −70 mV, a 160 ms step to −60 mV (to obtain an estimate of leak), a 100 ms step back to −70 mV, a 1 s step to +40 mV, a 2 s step to −30 mV, and finally a 500 ms step to −70 mV. In between the pre- and post-compound voltage pulses, there was no clamping of the membrane potential. Currents were leak-subtracted based on the estimate of current evoked during the +10 mV step at the start of the voltage pulse protocol. The current signal was sampled at 2.5 k Hz. For each compound, the IC50 value was determined.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): c1ccc(-c2ccccc2OCCCCn2ccnc2)cc1
InChIKey: KJDFTTWSEUTAKR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.38, ALogP 4.41, HBA 3, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: QUZUPTMNMJTYGL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in LHD1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: YSEXVIPNIGQQMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: KLPCBCDMRUJYFL-OALUTQOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, generated using the ABL yeast expression system were used. For CYP3A4, the enzyme amount was 2 pmol per well, and the substrate (7-benzyloxy-4-(trifluoromethyl) coumarin; BFC) was used at 15 μM. The assay mixture also included K2HPO4 (pH 7.4; conc. 0.1 M) and NADPH (conc. 1 mM). The incubation time was 30 minutes, and the reference inhibitor was A-naphthoflavone. For CYP2D6, the enzyme amount was 2 pmol per well, and the substrate (7-methoxy-4-(aminomethyl)-coumarin; MAMC) was used at 20 μM. The assay mixture also included K2HPO4 (pH 7.4; conc. 0.1 M) and NADPH (conc. 0.06 mM). The incubation time was 35 minutes, and the reference inhibitor was quinidine.Briefly, 0.6 μL of serially diluted compound was added to 75 μL water. 10 μL of diluted compound in water was then added to each assay plate. 20 μL of a K2HPO4, enzyme, and substrate mixture was added. After 10 minutes of room temperature pre-incubation, 10 μL of NADPH was added, and the plates were placed at 37° C. for 30 or 35 minutes depending on the enzyme being tested. After the incubation was complete, 20 μL of 0.1% Tris/ACN was added to the plate. The plate was read on a FluorStar fluorescence plate reader.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): c1ccc(-c2ccccc2OCCCCn2ccnc2)cc1
InChIKey: KJDFTTWSEUTAKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.38, ALogP 4.41, HBA 3, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: QUZUPTMNMJTYGL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]ethylketocyclazocine from kappa opioid receptor in guinea pig brain
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: YSEXVIPNIGQQMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 muscarinic receptor
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-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 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: KLPCBCDMRUJYFL-OALUTQOASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, generated using the ABL yeast expression system were used. For CYP3A4, the enzyme amount was 2 pmol per well, and the substrate (7-benzyloxy-4-(trifluoromethyl) coumarin; BFC) was used at 15 μM. The assay mixture also included K2HPO4 (pH 7.4; conc. 0.1 M) and NADPH (conc. 1 mM). The incubation time was 30 minutes, and the reference inhibitor was A-naphthoflavone. For CYP2D6, the enzyme amount was 2 pmol per well, and the substrate (7-methoxy-4-(aminomethyl)-coumarin; MAMC) was used at 20 μM. The assay mixture also included K2HPO4 (pH 7.4; conc. 0.1 M) and NADPH (conc. 0.06 mM). The incubation time was 35 minutes, and the reference inhibitor was quinidine.Briefly, 0.6 μL of serially diluted compound was added to 75 μL water. 10 μL of diluted compound in water was then added to each assay plate. 20 μL of a K2HPO4, enzyme, and substrate mixture was added. After 10 minutes of room temperature pre-incubation, 10 μL of NADPH was added, and the plates were placed at 37° C. for 30 or 35 minutes depending on the enzyme being tested. After the incubation was complete, 20 μL of 0.1% Tris/ACN was added to the plate. The plate was read on a FluorStar fluorescence plate reader.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: QUZUPTMNMJTYGL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: YSEXVIPNIGQQMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: QUZUPTMNMJTYGL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]pCl-DPDPE from human delta opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 3713 nM (pChEMBL 5.429999828338623)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: YSEXVIPNIGQQMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: QUZUPTMNMJTYGL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: YSEXVIPNIGQQMN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C adrenergic receptor
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: QUZUPTMNMJTYGL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: YSEXVIPNIGQQMN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 38530.1 nM (pChEMBL 4.409999847412109)
Descriptors: MW 296.41, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H](N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UNXYVOJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2ccccc12
InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.43, ALogP 2.64, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): [NH-]c1c[n+](N2CCOCC2)no1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54