lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 < 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): Cc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1
InChIKey: JRKPBJLGZNRQTH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5299 nM (pChEMBL 5.28000020980835)
Descriptors: MW 238.29, ALogP 2.72, HBA 4, HBD 0, PSA 43.08, QED 0.65
Compound (SMILES): Br.Cc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: WLMOPLUUCOSEOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 18647 nM (pChEMBL 4.730000019073486)
Descriptors: MW 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 5103 nM (pChEMBL 5.289999961853027)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): Br.Cc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: WLMOPLUUCOSEOE-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 59910 nM (pChEMBL 4.21999979019165)
Descriptors: MW 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 872.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): Br.Cc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: WLMOPLUUCOSEOE-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7438 nM (pChEMBL 5.130000114440918)
Descriptors: MW 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  4400 nM (pChEMBL 5.35699987411499)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-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 = 573.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-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 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-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 = 176.4 nM (pChEMBL 6.75)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 = 21763 nM (pChEMBL 4.659999847412109)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1220 nM (pChEMBL 5.914000034332275)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-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 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: RecA Intein Measured in Biochemical System Using Plate Reader - 2047-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223]
Measurement: AC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIKey: TVYNWNKQFPNOBT-UHFFFAOYSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: PUBCHEM_BIOASSAY: Dose Response Assay for Inhibitors of the beta-Arrestin-Adaptor Protein 2 Interaction for Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504490, AID504493, AID504541]
Measurement: IC50  14110 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.37, ALogP 4.17, HBA 6, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: GFP-RecA MOA-DTT Measured in Biochemical System Using Plate Reader - 2047-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223]
Measurement: AC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-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 = 210.04 nM (pChEMBL 6.679999828338623)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-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 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-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 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Caspase 3 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-03_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 > 4537 nM (pChEMBL 5.3429999351501465)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15084
Assay: PubChem BioAssay. Turbidometric Biochemical  Primary HTS  to identify inhibitors of ERp5 Measured in Biochemical System Using Plate Reader - 7002-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: PubChem BioAssay. Caspase 9 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-06_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 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 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62