lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1
InChIKey: NLSJGZBQMCEPIO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 309.16, ALogP 2.96, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC
InChIKey: ZQCWCMVYVBHUNF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 2.52, HBA 6, HBD 0, PSA 62.58, QED 0.87
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(Cl)cc2)n1
InChIKey: JXBJSVPXZCXBOC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 234.69, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccccc3Br)s2)c(O)c1
InChIKey: ABEOGPVWBZTVJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.21, ALogP 4.05, HBA 5, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(O)cc3O)s2)c(O)c1
InChIKey: ZPXVWGPPMJPIGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 302.31, ALogP 2.69, HBA 7, HBD 4, PSA 106.7, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YJNHDLDVJDLJAO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.34, ALogP 2.56, HBA 5, HBD 0, PSA 94.35, QED 0.48
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2OC)cc1
InChIKey: YHKPITYDEXXGGJ-QPJJXVBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): C(=C/c1sc(Nc2ccccc2)n[n+]1-c1ccccc1)\c1ccccc1.[Cl-]
InChIKey: PBCOUQRAAADUIJ-CMBBICFISA-M
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 356.47, ALogP 5.33, HBA 3, HBD 1, PSA 28.8, QED 0.49
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
InChIKey: MBRHNTMUYWQHMR-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 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1
InChIKey: ZHQUFEJLPBTKSM-WVPZODRTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.7, ALogP 4.23, HBA 7, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6ncc(C)o6)cc5CC4)n3C)cccc2n1
InChIKey: PXLGTQTYMBVHFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccs4)n2C)CC3)o1
InChIKey: JYLNFWODPITKFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.65, ALogP 5.09, HBA 8, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cc5ccccc5[nH]4)n2C)CC3)o1
InChIKey: ANYPUOSSIOCSJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 498.66, ALogP 5.51, HBA 7, HBD 1, PSA 75.77, QED 0.24
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5[nH]ccc5c4)n2C)CC3)o1
InChIKey: VBQPFBIQLMTMNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.66, ALogP 5.51, HBA 7, HBD 1, PSA 75.77, QED 0.24
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)o1
InChIKey: FEBUQPUIWDHVMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.62, ALogP 4.37, HBA 8, HBD 0, PSA 64.91, QED 0.3
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1
InChIKey: RFIKMECJVGIKGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2cc(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)ccc2n1
InChIKey: WJWXIOHJLIZWJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5nc(C)c(C)nc5c4)n2C)CC3)no1
InChIKey: VSUKSHADZRDBII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 539.71, ALogP 5.59, HBA 9, HBD 0, PSA 85.76, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4)n2C)CC3)no1
InChIKey: CHUTWLUGUSZHNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.62, ALogP 5.03, HBA 7, HBD 0, PSA 59.98, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1
InChIKey: FEQJNVMOFHFOGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 484.63, ALogP 4.9, HBA 8, HBD 0, PSA 83.77, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)no1
InChIKey: MMHPZQOEUVHNBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.62, ALogP 6.05, HBA 7, HBD 0, PSA 59.98, QED 0.22
Compound (SMILES): Cc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cc1
InChIKey: YGDMWGYWZVBWDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.65, ALogP 5.34, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccn4)n2C)CC3)no1
InChIKey: PZBTVBSLNQDOCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.61, ALogP 4.42, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccncc4)n2C)CC3)no1
InChIKey: PYDCBKVOIWIWLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 460.61, ALogP 4.42, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccs4)n2C)CC3)no1
InChIKey: DSJQIICDRFEFMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.65, ALogP 5.09, HBA 8, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)no1
InChIKey: AZIHSCHAYYVWIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.62, ALogP 4.37, HBA 8, HBD 0, PSA 64.91, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4Cl)n2C)CC3)no1
InChIKey: OVGUUSWJYHCFLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 494.06, ALogP 5.68, HBA 7, HBD 0, PSA 59.98, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(Cl)c4)n2C)CC3)no1
InChIKey: DEIXGWIQADAVTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.06, ALogP 5.68, HBA 7, HBD 0, PSA 59.98, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)cc4)n2C)CC3)no1
InChIKey: LOGDXDWDCZTLOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.06, ALogP 5.68, HBA 7, HBD 0, PSA 59.98, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)c(Cl)c4)n2C)CC3)no1
InChIKey: VVGHIMUWASPVQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.51, ALogP 6.34, HBA 7, HBD 0, PSA 59.98, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(F)c4)n2C)CC3)no1
InChIKey: XSBNGDJHMKLOOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.61, ALogP 5.17, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C)n2C)CC3)no1
InChIKey: YVOIVVWXMHBXQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.55, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(F)(F)F)n2C)CC3)no1
InChIKey: UOCMXNLGBQWJPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.52, ALogP 4.38, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)C)n2C)CC3)no1
InChIKey: XOPUTZJGNOKLDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.6, ALogP 4.48, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)(C)C)n2C)CC3)no1
InChIKey: YFWICZORWGKFIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.63, ALogP 4.66, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCCC4)n2C)CC3)no1
InChIKey: GRQQDQSHIQXVLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.64, ALogP 5.02, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCC(C)CC4)n2C)CC3)no1
InChIKey: SQQYHALTXOFUNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.69, ALogP 5.66, HBA 7, HBD 0, PSA 59.98, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCOCC4)n2C)CC3)no1
InChIKey: TVMNFBNOOMKBOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.64, ALogP 4.26, HBA 8, HBD 0, PSA 69.21, QED 0.38
Compound (SMILES): COc1ccccc1-c1nnc(SCCCN2CCc3ccc(-c4cc(C)on4)cc3CC2)n1C
InChIKey: PKAXIMFUJIQFKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.65, ALogP 5.04, HBA 8, HBD 0, PSA 69.21, QED 0.25
Compound (SMILES): COc1cccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)c1
InChIKey: CNYTYKJCKVUZFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.65, ALogP 5.04, HBA 8, HBD 0, PSA 69.21, QED 0.25
Compound (SMILES): COc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cc1
InChIKey: HMXWHDMFAKYACA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.65, ALogP 5.04, HBA 8, HBD 0, PSA 69.21, QED 0.25
Compound (SMILES): COc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cn1
InChIKey: OHAOVJVRDRFORL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 490.63, ALogP 4.43, HBA 9, HBD 0, PSA 82.1, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: WIHMMKGUBDZGEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIKey: KEOZDNQHXGUGES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.64, ALogP 5.05, HBA 7, HBD 0, PSA 51.77, QED 0.26
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)n(C)n1
InChIKey: SGLJPXQOJMBPBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 540.66, ALogP 5.79, HBA 7, HBD 0, PSA 51.77, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ocnc4C)n2C)CC3)n(C)n1
InChIKey: RHHJVFYYCJWYII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.64, ALogP 4.07, HBA 9, HBD 0, PSA 77.8, QED 0.29
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: RWYXCRGPSKEBSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 523.71, ALogP 5.24, HBA 8, HBD 0, PSA 64.66, QED 0.28
Compound (SMILES): Cc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)nn5C)cc4CC3)n2C)cn1
InChIKey: FJVFFJPYYUVVJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.64, ALogP 3.48, HBA 9, HBD 0, PSA 77.55, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIKey: XHYYPLOOWDKARF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 494.62, ALogP 4.66, HBA 7, HBD 0, PSA 51.77, QED 0.37
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: BZIIORPIORBBJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.76, ALogP 6.02, HBA 8, HBD 0, PSA 64.66, QED 0.23
Compound (SMILES): O=C(O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: NNOFFXJMRVMQBP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.39, ALogP 1.18, HBA 6, HBD 1, PSA 100.46, QED 0.91
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc21
InChIKey: FTQZYPFOMZJSSE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 1.98, HBA 5, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): CCn1c2c(c3cc(C(=O)O)ccc31)CCCC2=O
InChIKey: NRVYAFJBOIBMBC-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 257.29, ALogP 2.88, HBA 3, HBD 1, PSA 59.3, QED 0.9
Compound (SMILES): O=C(O)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: DSIJZEFRTBQDCQ-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 225.29, ALogP 1.64, HBA 2, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)OC(=O)c3ccccc32)cc1
InChIKey: CEPYVIYDCXDLEE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 374.35, ALogP 3.55, HBA 4, HBD 2, PSA 100.9, QED 0.68
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIKey: KWLCAPKPQWXVPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.29, ALogP 2.66, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): O=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: HDAMKETZPRJTAX-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.28, ALogP 3.47, HBA 3, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): CCn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21
InChIKey: SPUIFQHIGRNTFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.34, ALogP 3.07, HBA 3, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): Cn1c2ccccc2c2ccc(CC(=O)O)cc21
InChIKey: HWMOWQJUBCIBME-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.27, ALogP 2.96, HBA 2, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: RKSORIGFRQYENG-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: OWQQDAGRTDUORV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 215.25, ALogP 2.74, HBA 1, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): O=c1ccc2cc(O)ccc2o1
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1
InChIKey: CYONGLVNBSZCQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse recombinant PI3Kalpha expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.32, ALogP 3.78, HBA 5, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=c1ccc2ccc(O)c(O)c2o1
InChIKey: ATEFPOUAMCWAQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(=O)NCCCc1cn2c3c(cccc13)CCC2
InChIKey: YFLPKZCHTCYXJL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT1 receptor expressed in NIH 3T3 cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 256.35, ALogP 2.66, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): CCC(=O)NCCCc1cn2c3c(cccc13)CCC2
InChIKey: WIWPPVPMBNTTAQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT1 receptor expressed in NIH 3T3 cells
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.38, ALogP 3.05, HBA 2, HBD 1, PSA 34.03, QED 0.83
Compound (SMILES): CCCC(=O)NCCCc1cn2c3c(cccc13)CCC2
InChIKey: FGNIHHCCXIPQRY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT1 receptor expressed in NIH 3T3 cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 284.4, ALogP 3.44, HBA 2, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): O=C(NCCCc1cn2c3c(cccc13)CCC2)C1CC1
InChIKey: LGMKHPBEFOPMIS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT1 receptor expressed in NIH 3T3 cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 282.39, ALogP 3.05, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): O=C(NCCCc1cn2c3c(cccc13)CCC2)C1CCC1
InChIKey: QITDFJAPXZRMTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT1 receptor expressed in NIH 3T3 cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 296.41, ALogP 3.44, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): CC(=O)NCC(C)(C)c1cn2c3c(cccc13)CCC2
InChIKey: KXGSDNCPIZBEDE-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity in Xenopus laevis melanophores assessed as melatoninergic activity
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.38, ALogP 3, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): CC(=O)NCC1(c2cn3c4c(cccc24)CCC3)CCCCC1
InChIKey: YIGCYAJXYJBOOS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT1 receptor expressed in NIH 3T3 cells
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 310.44, ALogP 3.93, HBA 2, HBD 1, PSA 34.03, QED 0.92
Compound (SMILES): CCCC(=O)NCC1(c2cn3c4c(cccc24)CCC3)CCCCC1
InChIKey: IQUVSIBCTHRJMK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT1 receptor expressed in NIH 3T3 cells
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.5, ALogP 4.71, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(O)c2O)oc2ccccc12
InChIKey: NAIMYXZJCNXCQD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12
InChIKey: QZESEGHSLFKZIV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: OBWHQJYOOCRPST-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
InChIKey: KTFLFGFPJQSPNR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: SOXQLRMCWAKIPS-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 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIKey: OFYPDAKTVZXXPC-UHFFFAOYSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human Neu2 assessed as MuNANA substrate hydrolysis in presence of 0.1% Triton X-100 by discontinuous fluorimetric assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12
InChIKey: JHGZYXRWZXMYBZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3)oc2c1O
InChIKey: YUFKWMXGTOJNRX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: QUPHEKFURGDWME-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: KXPQYWKYYDYOCQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1OC
InChIKey: SMDGCFJQVYCATD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccccc1-c1oc2ccccc2c(=O)c1O
InChIKey: NOPCFBOJEWSFKO-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 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cc([C@@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-ILJKEPSESA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  57450 nM (pChEMBL 4.241000175476074)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): COc1ccc(C2=NO[C@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC
InChIKey: PBLLZSMBTAPYBH-HHHXNRCGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 535.64, ALogP 5.66, HBA 6, HBD 0, PSA 46.53, QED 0.34
Compound (SMILES): COc1ccc(C2=NO[C@@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC
InChIKey: PBLLZSMBTAPYBH-MHZLTWQESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 535.64, ALogP 5.66, HBA 6, HBD 0, PSA 46.53, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCC[C@@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1
InChIKey: BUSRXNBLQQVZCO-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 453.58, ALogP 4.2, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CCN(CCC[C@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1
InChIKey: BUSRXNBLQQVZCO-NRFANRHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.58, ALogP 4.2, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1ccc(Cc2nnc(S)n2N)cc1OC
InChIKey: SXNHIOQVHDILKM-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.33, ALogP 0.89, HBA 7, HBD 2, PSA 75.19, QED 0.63
Compound (SMILES): CN1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MBSMKNIEBKYDJI-STQMWFEESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.38, ALogP 1.27, HBA 6, HBD 2, PSA 87.46, QED 0.84
Compound (SMILES): CC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIKey: DYGQWEZNJAWTMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.44, ALogP 0.39, HBA 7, HBD 2, PSA 107.77, QED 0.75
Compound (SMILES): CN1CCN(S(C)(=O)=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MWPWGZXQCAMTQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.5, ALogP -0.2, HBA 8, HBD 2, PSA 124.84, QED 0.64
Compound (SMILES): CN1CCN(S(=O)(=O)N(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: VLXQXSPUFLVMKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.54, ALogP -0.35, HBA 8, HBD 2, PSA 128.08, QED 0.58
Compound (SMILES): CCCCN1CC2CCC(O)C1CN2Cc1ccccc1
InChIKey: YPLKWRMDGQZCBK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.44, ALogP 2.5, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): O[C@@H]1CCC2CN(CCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: KNLILHFSKCATHQ-LZBANZJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 336.48, ALogP 2.94, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O[C@H]1CCC2CN(CCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: KNLILHFSKCATHQ-HRTMPFAESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.48, ALogP 2.94, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CO[C@@H]1CCC2CN(C)C1CN2Cc1ccccc1
InChIKey: IVZQYZAGDIJTME-UYSNPLJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.38, ALogP 1.98, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CCCCN1CC2CCC(OC)C1CN2Cc1ccccc1
InChIKey: LLOXSLMYRDUVON-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.46, ALogP 3.15, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COC1CCC2CN(CCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: WYUPWHUGPAKEOJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.51, ALogP 3.59, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN1CC2CC[C@@H](OCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: JJHDWXSGTNAYDL-LZBANZJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 336.48, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CCCCN1CC2CCC(OCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: BAWRLAUIQOALAY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.56, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): c1ccc(CCN2CC3CCC(OCc4ccccc4)C2CN3Cc2ccccc2)cc1
InChIKey: ZAHVVNIZJLWYRP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.6, ALogP 5.16, HBA 3, HBD 0, PSA 15.71, QED 0.49