lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CCNc1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: VZQQBRATUAQGEU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 333.44, ALogP 4.45, HBA 5, HBD 1, PSA 63.59, QED 0.75
Compound (SMILES): Cc1cnc(C2OCCO2)c2cccc(N)c12
InChIKey: CHTFMVQQJMQEST-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 = 18530 nM (pChEMBL 4.730000019073486)
Descriptors: MW 230.27, ALogP 2.17, HBA 4, HBD 1, PSA 57.37, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])OCC=Cc1ccccc1
InChIKey: OZCYFXADSJBCHE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8170 nM (pChEMBL 5.0879998207092285)
Descriptors: MW 298.3, ALogP 3.86, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nc4ccccc4s3)CC2)c1
InChIKey: JRXBFELAQZGIEQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.55, ALogP 3.83, HBA 5, HBD 1, PSA 44.29, QED 0.68
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCC2CC2)cc1
InChIKey: NHJUGLJJTBWNCN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.37, ALogP 3.42, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): Clc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: WJBVDYNCRPGZGE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 382.85, ALogP 5.78, HBA 4, HBD 0, PSA 43.08, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2c(C)c(C)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: WJEJRMVRQOMXLH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.01019 nM (pChEMBL 10.989999771118164)
Descriptors: MW 367.43, ALogP 2.82, HBA 5, HBD 0, PSA 53.74, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: OMJCYXRKUXOXOQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  2970 nM (pChEMBL 5.5269999504089355)
Descriptors: MW 524.02, ALogP 5.69, HBA 6, HBD 0, PSA 62.97, QED 0.3
Compound (SMILES): COc1ccnc(NC(=S)N2CCN(c3ccc(Cl)cc3Cl)CC2)c1
InChIKey: WQOLUYMUMKYWJE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.33, ALogP 3.92, HBA 4, HBD 1, PSA 40.63, QED 0.79
Compound (SMILES): CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)C(CC(=O)NC(c2ccccc2)c2ccccc2)C1
InChIKey: MPWRNZCAGMVKPY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9600 nM (pChEMBL 5.01800012588501)
Descriptors: MW 541.67, ALogP 5.61, HBA 3, HBD 1, PSA 69.72, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)ccc1O
InChIKey: JDANFNYIOZAYAV-FNORWQNLSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  32250 nM (pChEMBL 4.491000175476074)
Descriptors: MW 301.3, ALogP 2.17, HBA 5, HBD 2, PSA 88.62, QED 0.48
Compound (SMILES): COc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: FDZQTZFUJWJRKL-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.44, ALogP 3.63, HBA 4, HBD 1, PSA 40.63, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: SXTAEGBGNVVLAQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.89, ALogP 3.56, HBA 3, HBD 1, PSA 31.4, QED 0.84
Compound (SMILES): Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: PDOQBOJDRPLBQU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 12766.11 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.77, ALogP 3.01, HBA 7, HBD 3, PSA 104.3, QED 0.65
Compound (SMILES): CCCCNc1nc(NCc2ccccc2)nc2ccccc12
InChIKey: HAUMYWOFYMISMO-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 = 15550 nM (pChEMBL 4.809999942779541)
Descriptors: MW 306.41, ALogP 4.45, HBA 4, HBD 2, PSA 49.84, QED 0.63
Compound (SMILES): Nc1ccccc1C(=O)NNC(=O)/C(O)=C/C(=O)c1ccccc1
InChIKey: UMHVPDOHHBBXGZ-GDNBJRDFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.32, ALogP 1.35, HBA 5, HBD 4, PSA 121.52, QED 0.22
Compound (SMILES): CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1
InChIKey: IVUGBSGLHRJSSP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.3, ALogP 5.83, HBA 5, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIKey: XAIKITABNJLTPO-UDCNLSRBSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 565.63, ALogP 1.32, HBA 11, HBD 2, PSA 144.17, QED 0.39
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nccc4occc34)CC2)c1
InChIKey: XVOGKHBEWGCRSI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 367.48, ALogP 3.36, HBA 5, HBD 1, PSA 57.43, QED 0.7
Compound (SMILES): Cc1ccc(N2CCN(C(=S)Nc3cc(C)ccn3)CC2)cc1
InChIKey: XIUYPRONNGIJJT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.47, ALogP 3.22, HBA 3, HBD 1, PSA 31.4, QED 0.86
Compound (SMILES): COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1
InChIKey: GKHQJFBNVVXRRL-NXOAAHMSSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  10020 nM (pChEMBL 4.999000072479248)
Descriptors: MW 396.42, ALogP 1.53, HBA 6, HBD 2, PSA 97.33, QED 0.75
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O
InChIKey: DGVXOYJWIGFWKL-HOOSLVGPSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: PubChem BioAssay. MLPCN ERAP2 Measured in Biochemical System Using Plate Reader - 7016-02_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 548.61, ALogP 4.91, HBA 5, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2c2nc(C)cs2)cc1
InChIKey: XXBOOGWHOYDIQK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.49, ALogP 5.18, HBA 5, HBD 0, PSA 28.49, QED 0.66
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Br)cc2)c1C
InChIKey: CHMCVYYKXFGPOZ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  3349 nM (pChEMBL 5.474999904632568)
Descriptors: MW 378.22, ALogP 3.64, HBA 4, HBD 1, PSA 76.23, QED 0.64
Compound (SMILES): CCc1ccccc1NC(=O)CNC(=O)CNC(=O)c1cccs1
InChIKey: ZLMHKWOTHSCVKJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 25060 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.42, ALogP 1.8, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): O=C(c1ccoc1)N1CCCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)C1
InChIKey: JDYJTOFMUYHVII-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.01582 nM (pChEMBL 10.800000190734863)
Descriptors: MW 439.48, ALogP 4.56, HBA 7, HBD 0, PSA 80.02, QED 0.41
Compound (SMILES): CCCCCNC(=O)C(c1ccc(C#N)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: HCPORYVOXJDVSH-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 440.5, ALogP 4.42, HBA 6, HBD 1, PSA 100.92, QED 0.41
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccccc1
InChIKey: COCZYIQWWYDNDQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  4970 nM (pChEMBL 5.303999900817871)
Descriptors: MW 402.46, ALogP 2.58, HBA 7, HBD 0, PSA 79.77, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3ccccc3)cc2n1
InChIKey: XOXIAXVDCMDIKP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.04032 nM (pChEMBL 10.390000343322754)
Descriptors: MW 429.52, ALogP 4.25, HBA 6, HBD 0, PSA 66.88, QED 0.49
Compound (SMILES): C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1
InChIKey: SCELLOWTHJGVIC-BGYRXZFFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 547.68, ALogP 4.25, HBA 8, HBD 1, PSA 84.25, QED 0.4
Compound (SMILES): COc1cccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)c1
InChIKey: ILPKDJDZIKMYPJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.43, ALogP 4.22, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): OCCCNc1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: ZWQHKUKLAHMVNA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 307.36, ALogP 2.39, HBA 6, HBD 2, PSA 83.82, QED 0.68
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccccc3F)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: KWXKXDAHALLWAY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1590 nM (pChEMBL 5.798999786376953)
Descriptors: MW 501.95, ALogP 5.41, HBA 6, HBD 0, PSA 66.88, QED 0.33
Compound (SMILES): Cc1c(C(=O)NCc2ccc(C(C)C)cc2)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: LEAVIELMFPNADS-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 6465 nM (pChEMBL 5.190000057220459)
Descriptors: MW 487.65, ALogP 3.57, HBA 6, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: IIWCGGYOWGNBJS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 5.05, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1899 nM (pChEMBL 5.71999979019165)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): CN1CCc2cc3c(cc2C1)OCO3
InChIKey: XNZFFRJWTVYMBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 191.23, ALogP 1.4, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIKey: FITKMYQMIUALNH-BECKZAOQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 644.86, ALogP 5.62, HBA 5, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIKey: YUKWVHPTFRQHMF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.56, ALogP 3.47, HBA 9, HBD 1, PSA 86.44, QED 0.61
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1
InChIKey: RHCFILLLVZJMAG-DHRITJCHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.44, ALogP 3.37, HBA 8, HBD 0, PSA 87.19, QED 0.33
Compound (SMILES): C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1/C(=O)N(CC)C(=S)N1c1ccccc1
InChIKey: RONPYILGBDKLBI-RSFSRFMPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.7, ALogP 3.24, HBA 7, HBD 0, PSA 48.79, QED 0.47
Compound (SMILES): O=NN(CC(=O)NNc1ccccc1)CC(=O)NNc1ccccc1
InChIKey: GMCWBXDBYUUHBM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  18282 nM (pChEMBL 4.73799991607666)
Descriptors: MW 342.36, ALogP 1.26, HBA 6, HBD 4, PSA 114.93, QED 0.4
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: BHQOILQQNYFTMM-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1224 nM (pChEMBL 5.9120001792907715)
Descriptors: MW 477.56, ALogP 5.85, HBA 5, HBD 1, PSA 77.13, QED 0.34
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(F)cc2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12
InChIKey: SIMOAYSJRQNRAC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  8656 nM (pChEMBL 5.063000202178955)
Descriptors: MW 423.47, ALogP 4.17, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1cccc2c1-c1ccccc1C2=O.O=C(O)C(F)(F)F
InChIKey: PMUCBTZAJDXKSQ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  17900 nM (pChEMBL 4.747000217437744)
Descriptors: MW 466.54, ALogP 4.02, HBA 6, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: UNGGSKKLRRXJRQ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2495 nM (pChEMBL 5.603000164031982)
Descriptors: MW 435.48, ALogP 4.56, HBA 5, HBD 1, PSA 77.13, QED 0.42
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: HLNYIAPJLJSOQM-GTKRZRNESA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  30800 nM (pChEMBL 4.511000156402588)
Descriptors: MW 727.91, ALogP 3.86, HBA 6, HBD 2, PSA 113.5, QED 0.19
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIKey: NDYXAJZYGMHQDN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.46, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCC2CCOCC2)cc1
InChIKey: KZNIUIZTJHSHOI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 347.42, ALogP 3.44, HBA 6, HBD 1, PSA 72.82, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: QRUQGNUVOKPLBY-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  4286 nM (pChEMBL 5.368000030517578)
Descriptors: MW 452.51, ALogP 4.71, HBA 6, HBD 1, PSA 90.02, QED 0.43
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: FELLIWPCCGBPGA-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2223 nM (pChEMBL 5.6529998779296875)
Descriptors: MW 517.51, ALogP 6.52, HBA 5, HBD 1, PSA 77.13, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C=C(c2ccc(-c3cnc4ccccc4c3)cc2)C1=O
InChIKey: OFVYGCLVPWTVFS-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 4867 nM (pChEMBL 5.309999942779541)
Descriptors: MW 341.41, ALogP 4.85, HBA 3, HBD 0, PSA 47.03, QED 0.67
Compound (SMILES): O=C(COC(=O)c1cc(F)c(F)cc1Cl)NC1CCCCCC1
InChIKey: LHUNVSRWWZVICH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6860 nM (pChEMBL 5.164000034332275)
Descriptors: MW 345.77, ALogP 3.61, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: XTIRIQRCSVUTJZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): Cc1csc(N(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)n1
InChIKey: SPELJMMHADSFPK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4740 nM (pChEMBL 5.323999881744385)
Descriptors: MW 410.46, ALogP 3.84, HBA 6, HBD 1, PSA 105.44, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIKey: PKWHAAZTNXIQMC-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 408.41, ALogP 1.6, HBA 7, HBD 3, PSA 136.28, QED 0.53
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1
InChIKey: DCNPZXSAYCIWSI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  4320 nM (pChEMBL 5.364999771118164)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: MXAYKZJJDUDWDS-LBPRGKRZSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.03
Compound (SMILES): CC(Cc1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: MDLYJQMAOSZFKC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 333.37, ALogP 2.49, HBA 5, HBD 1, PSA 101.67, QED 0.5
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1
InChIKey: MIISNFZCQYXPLO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  4780 nM (pChEMBL 5.321000099182129)
Descriptors: MW 417.47, ALogP 3.27, HBA 7, HBD 0, PSA 76.11, QED 0.51
Compound (SMILES): COC(=O)c1cc(C(=O)OCC(=O)NC2CCCCCCC2)cc([N+](=O)[O-])c1
InChIKey: AURRMBQYVOKYDF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 392.41, ALogP 2.77, HBA 7, HBD 1, PSA 124.84, QED 0.45
Compound (SMILES): Cc1nc2cc(-c3ccncc3)nn2c(N2CCN(C(=O)c3ccoc3)CC2)c1C
InChIKey: NLBIWQGRUGFROS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 27.61 nM (pChEMBL 7.559999942779541)
Descriptors: MW 402.46, ALogP 2.96, HBA 7, HBD 0, PSA 79.77, QED 0.52
Compound (SMILES): CN(CCc1ccccc1)C(C(=O)c1ccc2c(c1)OCO2)c1nnnn1-c1ccccc1NC(=O)OC(C)(C)C
InChIKey: DDUWDIFZVVFHBQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 881.35 nM (pChEMBL 6.050000190734863)
Descriptors: MW 556.62, ALogP 4.84, HBA 10, HBD 1, PSA 120.7, QED 0.29
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc(-c4ccccc4)nc4cc(-c5cccc(Cl)c5)nn34)CC2)cc1
InChIKey: SDCPLCBUKZAHLH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 524.02, ALogP 5.69, HBA 6, HBD 0, PSA 62.97, QED 0.3
Compound (SMILES): Cc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=O)Cc4ccccc4)CC3)=C(O)C2)cc1
InChIKey: CVARUJDNUQOXOT-ZTKZIYFRSA-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 459.59, ALogP 3.71, HBA 5, HBD 1, PSA 73.21, QED 0.64
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: GJPRSIGHIYAOGV-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  7147 nM (pChEMBL 5.145999908447266)
Descriptors: MW 450.5, ALogP 4.9, HBA 6, HBD 1, PSA 90.02, QED 0.41
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2Nc2cnc3ccccc3n2)cc1
InChIKey: ZEEUKGDEIRTJNY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.41, ALogP 4.29, HBA 7, HBD 1, PSA 89.37, QED 0.5
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIKey: LYRBSYVFHGVGJX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5140 nM (pChEMBL 5.289000034332275)
Descriptors: MW 388.22, ALogP 4.05, HBA 4, HBD 0, PSA 75.81, QED 0.59
Compound (SMILES): O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCN1CCOCC1
InChIKey: FZIQQEJPDWWXKG-ICYBTLHLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2170 nM (pChEMBL 5.664000034332275)
Descriptors: MW 619.81, ALogP 3.05, HBA 6, HBD 2, PSA 107.21, QED 0.45
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: UQCWMEZTCYFSFD-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 5615 nM (pChEMBL 5.25)
Descriptors: MW 449.53, ALogP 2.66, HBA 6, HBD 2, PSA 125.64, QED 0.45
Compound (SMILES): CC(C)(C)CCNc1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: VZQQBRATUAQGEU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 333.44, ALogP 4.45, HBA 5, HBD 1, PSA 63.59, QED 0.75
Compound (SMILES): Cc1cnc(C2OCCO2)c2cccc(N)c12
InChIKey: CHTFMVQQJMQEST-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 = 26180 nM (pChEMBL 4.579999923706055)
Descriptors: MW 230.27, ALogP 2.17, HBA 4, HBD 1, PSA 57.37, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])OCC=Cc1ccccc1
InChIKey: OZCYFXADSJBCHE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 298.3, ALogP 3.86, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCC2CC2)cc1
InChIKey: NHJUGLJJTBWNCN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 303.37, ALogP 3.42, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): Clc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: WJBVDYNCRPGZGE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  1000 nM (pChEMBL 6)
Descriptors: MW 382.85, ALogP 5.78, HBA 4, HBD 0, PSA 43.08, QED 0.4
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: OMJCYXRKUXOXOQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  4130 nM (pChEMBL 5.383999824523926)
Descriptors: MW 524.02, ALogP 5.69, HBA 6, HBD 0, PSA 62.97, QED 0.3
Compound (SMILES): CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)C(CC(=O)NC(c2ccccc2)c2ccccc2)C1
InChIKey: MPWRNZCAGMVKPY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7980 nM (pChEMBL 5.0980000495910645)
Descriptors: MW 541.67, ALogP 5.61, HBA 3, HBD 1, PSA 69.72, QED 0.36
Compound (SMILES): Nc1ccccc1C(=O)NNC(=O)/C(O)=C/C(=O)c1ccccc1
InChIKey: UMHVPDOHHBBXGZ-GDNBJRDFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.32, ALogP 1.35, HBA 5, HBD 4, PSA 121.52, QED 0.22
Compound (SMILES): CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1
InChIKey: IVUGBSGLHRJSSP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 431.3, ALogP 5.83, HBA 5, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2c2nc(C)cs2)cc1
InChIKey: XXBOOGWHOYDIQK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.49, ALogP 5.18, HBA 5, HBD 0, PSA 28.49, QED 0.66
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Br)cc2)c1C
InChIKey: CHMCVYYKXFGPOZ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  3454 nM (pChEMBL 5.461999893188477)
Descriptors: MW 378.22, ALogP 3.64, HBA 4, HBD 1, PSA 76.23, QED 0.64
Compound (SMILES): C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1
InChIKey: SCELLOWTHJGVIC-BGYRXZFFSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to human Vps34 expressed in mammalian expression system
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 547.68, ALogP 4.25, HBA 8, HBD 1, PSA 84.25, QED 0.4
Compound (SMILES): COc1cccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)c1
InChIKey: ILPKDJDZIKMYPJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 369.43, ALogP 4.22, HBA 6, HBD 1, PSA 72.82, QED 0.55