lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ccc2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HUALQAGSQPUHSR-UHFFFAOYSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 264.28, ALogP 3.47, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): O=C(O)CN(CC(=O)O)Cc1cc2c(-c3ccccc3C(=O)O)c3cc(CN(CC(=O)O)CC(=O)O)c(=O)cc-3oc2cc1O
InChIKey: XIAYFENBYCWHGY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 622.54, ALogP 1.91, HBA 10, HBD 6, PSA 243.42, QED 0.11
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccco1
InChIKey: IBHYCAXRPIWWLS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.42, ALogP 5.33, HBA 4, HBD 0, PSA 59.73, QED 0.42
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccco1
InChIKey: IBHYCAXRPIWWLS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.42, ALogP 5.33, HBA 4, HBD 0, PSA 59.73, QED 0.42
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-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 = 770.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccco1
InChIKey: IBHYCAXRPIWWLS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.42, ALogP 5.33, HBA 4, HBD 0, PSA 59.73, QED 0.42
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-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 = 3059 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-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 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  9530 nM (pChEMBL 5.020999908447266)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-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 = 85915 nM (pChEMBL 4.070000171661377)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: YNKXUMMWJICJAZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.51, ALogP 4.09, HBA 5, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21
InChIKey: FNALSBOLSPRKFR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.5, ALogP 3.48, HBA 6, HBD 1, PSA 86.63, QED 0.61
Compound (SMILES): Cc1c(NC(=O)/C=C/C(=O)O)cccc1[N+](=O)[O-]
InChIKey: VGTIHPBDEOOTNO-AATRIKPKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.21, ALogP 1.48, HBA 4, HBD 2, PSA 109.54, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1
InChIKey: AWEXFOKWMZWMRE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 68700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 357.84, ALogP 4.66, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIKey: AMFVUEKGIXEMIN-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 522.41, ALogP 4.59, HBA 6, HBD 2, PSA 118.8, QED 0.33
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(F)cc2)c2ccccc2)cc1
InChIKey: YQGHYKQSWMLODW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.41, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIKey: JDJDUNCKBAJQLX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.8, ALogP 3.8, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIKey: CRKNXIKNLIOIJW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.43, ALogP 3.12, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21
InChIKey: YILBONSVLCSODV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.58, ALogP 1.24, HBA 7, HBD 0, PSA 96.46, QED 0.64
Compound (SMILES): O=C(c1cnc2n(c1=O)CCS2)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: LKIMMKLBJNAGPQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.99, ALogP 3.55, HBA 6, HBD 0, PSA 58.44, QED 0.55
Compound (SMILES): O=C(COC(=O)C1CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PAQOYLONVIDZJD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 3.37, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: COLBYAUGEIQCEY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.94, ALogP 2.69, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): N=C(NOC(=O)c1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: OVPYGWCZTZCEKD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 33360 nM (pChEMBL 4.480000019073486)
Descriptors: MW 337.15, ALogP 3.28, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CC(C)c1ccc(NC(=O)CCCN2C(S)=NC(C)(C)CC2C)cc1
InChIKey: NWLZTRQTHJOXCC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.56, ALogP 4.69, HBA 3, HBD 2, PSA 44.7, QED 0.72
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccc(C)o1
InChIKey: XWSMSDONKNNNNB-VFNWGFHPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.43, ALogP 3.21, HBA 4, HBD 1, PSA 71.78, QED 0.82