lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2cc(-n3ccnc3)ncn2)cc1
InChIKey: DTGKGWCCDRVEJM-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 265.32, ALogP 2.4, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): CCOC(=O)C(C(C)=O)c1c(Br)c(O)c(O)c2c(C(=O)c3ccc(C)cc3)coc12
InChIKey: UYUXWHJPWJUMJI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.29, ALogP 4.38, HBA 7, HBD 2, PSA 114.04, QED 0.24
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: QPNJPCYYDZIJJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92463 nM (pChEMBL 4.033999919891357)
Descriptors: MW 497.55, ALogP 5.59, HBA 6, HBD 2, PSA 93.04, QED 0.33
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4cccnc4)cc23)c1
InChIKey: PVYRKYZQNRKZNI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WEXOJPXJSPZJOL-ITNKIYFISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 651.74, ALogP 5.08, HBA 7, HBD 2, PSA 112.31, QED 0.2
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1O
InChIKey: GOXBBIMCZQLBKU-YBEGLDIGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 355.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2203 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN(C)c1ccc(-c2cc(-n3ccnc3)ncn2)cc1
InChIKey: DTGKGWCCDRVEJM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.32, ALogP 2.4, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: QPNJPCYYDZIJJR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92463 nM (pChEMBL 4.033999919891357)
Descriptors: MW 497.55, ALogP 5.59, HBA 6, HBD 2, PSA 93.04, QED 0.33
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4cccnc4)cc23)c1
InChIKey: PVYRKYZQNRKZNI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WEXOJPXJSPZJOL-ITNKIYFISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 651.74, ALogP 5.08, HBA 7, HBD 2, PSA 112.31, QED 0.2
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1O
InChIKey: GOXBBIMCZQLBKU-YBEGLDIGSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3702 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: QPNJPCYYDZIJJR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 497.55, ALogP 5.59, HBA 6, HBD 2, PSA 93.04, QED 0.33
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1O
InChIKey: GOXBBIMCZQLBKU-YBEGLDIGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 355.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 37250 nM (pChEMBL 4.429999828338623)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 11937 nM (pChEMBL 4.920000076293945)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9231 nM (pChEMBL 5.039999961853027)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin) using 5-FAM-Bid-BH3 as substrate incubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 as substrate incubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of recombinant Bfl-1 (1-152) (unknown origin) by TR-FRET assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 27630 nM (pChEMBL 4.559999942779541)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8739 nM (pChEMBL 5.059999942779541)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  35540 nM (pChEMBL 4.448999881744385)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86