lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2c2ccccc2)c1
InChIKey: JPJQKHGGQKIEGI-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 5.05, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIKey: TVTMMDGOYVVVGL-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  7045 nM (pChEMBL 5.1519999504089355)
Descriptors: MW 421.82, ALogP 2.48, HBA 8, HBD 1, PSA 137.09, QED 0.49
Compound (SMILES): CN(C)c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: RLZQREWJMDDKOA-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 341.46, ALogP 5.11, HBA 3, HBD 0, PSA 18.84, QED 0.66
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: CPSOQYORCQMPAY-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
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 Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  1839 nM (pChEMBL 5.735000133514404)
Descriptors: MW 445.49, ALogP 4.83, HBA 5, HBD 1, PSA 77.13, QED 0.48
Compound (SMILES): CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C(=O)Cc1cccnc1
InChIKey: GXACWFUINWLXMX-KZKYLIHBSA-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  16270 nM (pChEMBL 4.789000034332275)
Descriptors: MW 472.55, ALogP 1.78, HBA 6, HBD 2, PSA 104.53, QED 0.57
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1C
InChIKey: AWZVHCWUAXKFFK-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 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 367.46, ALogP 4.83, HBA 5, HBD 1, PSA 63.59, QED 0.55
Compound (SMILES): Cc1cccc(COC[C@H](CC(C)C)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CCC2=O)c1
InChIKey: SAEHMIZWWOZNAP-MHZLTWQESA-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  7650 nM (pChEMBL 5.116000175476074)
Descriptors: MW 478.68, ALogP 5.6, HBA 3, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): Cc1ccnc(NC(=S)N2CCc3cccc(C(F)(F)F)c3C2)c1
InChIKey: OEEMGSCSOVBIEY-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 351.4, ALogP 4.16, HBA 2, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: SZBGQDXLNMELTB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 512.51, ALogP 4.93, HBA 6, HBD 0, PSA 67.15, QED 0.36
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccc(F)cc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: RSJVELJTXNVGHJ-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  2750 nM (pChEMBL 5.560999870300293)
Descriptors: MW 501.95, ALogP 5.41, HBA 6, HBD 0, PSA 66.88, QED 0.33
Compound (SMILES): CCCC(=O)N1CCCC(c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)C1
InChIKey: IXSQCHAXAZMBOV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 385.42, ALogP 3.16, HBA 6, HBD 1, PSA 93.9, QED 0.85
Compound (SMILES): COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21
InChIKey: KNDPZKMYOYQCGD-RZTXVSJASA-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  16490 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 450.56, ALogP 3.9, HBA 5, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIKey: IJYKINDTCHVWHF-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.55, ALogP 6.02, HBA 5, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)C(C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: UJIASFBMSDAVTO-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
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 Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6091 nM (pChEMBL 5.215000152587891)
Descriptors: MW 399.45, ALogP 3.92, HBA 5, HBD 1, PSA 77.13, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2c(C)c(C)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: LNBBGMJACIECHX-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  5950 nM (pChEMBL 5.224999904632568)
Descriptors: MW 367.43, ALogP 2.82, HBA 5, HBD 0, PSA 53.74, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@H](CO)N3C)cc1
InChIKey: NELNRVBWIKXZCX-BUALBWRZSA-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  1570 nM (pChEMBL 5.803999900817871)
Descriptors: MW 443.55, ALogP 3.7, HBA 5, HBD 1, PSA 65.9, QED 0.65
Compound (SMILES): CC1CC(=O)Nc2ccccc2N1
InChIKey: BBPWQLMHOSRDMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 176.22, ALogP 1.83, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Cc1cc(N2CCN(C(=O)Oc3ccc(C(F)(F)F)cc3)CC2)c2ccccc2n1
InChIKey: OEXSMLMKGKWVOZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q60963
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of pPAFAH: fluorescence-based dose-response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) assay for SAR compounds. (Class of assay: confirmatory) 
Measurement: IC50  41 nM (pChEMBL 7.38700008392334)
Descriptors: MW 415.42, ALogP 4.88, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): COc1ccc(C(C(=O)NCc2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: UWMATSIQDXATIR-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
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 Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  2459 nM (pChEMBL 5.609000205993652)
Descriptors: MW 465.51, ALogP 4.57, HBA 6, HBD 1, PSA 86.36, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(C(=S)Nc3cc(C)ccn3)CC2)c1
InChIKey: NDENTXXVTPOQGN-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 326.47, ALogP 3.22, HBA 3, HBD 1, PSA 31.4, QED 0.86
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: GFBGNCUTLBGSKQ-AWYDNWMNSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 690.76, ALogP 7.42, HBA 6, HBD 3, PSA 103.37, QED 0.16
Compound (SMILES): COc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: JTDNXIFAMDFYHZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 306.34, ALogP 1.32, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(CN3C(C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1OC
InChIKey: SGOKXAFHUGKLKV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69497 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 593.71, ALogP 3.8, HBA 9, HBD 0, PSA 120, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)c2sc(=O)n(Cc3ccc(F)c(Cl)c3)c2C)cc1OC
InChIKey: JLYWUZCDRYCNDC-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  20624 nM (pChEMBL 4.685999870300293)
Descriptors: MW 436.89, ALogP 4.33, HBA 6, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c1
InChIKey: YEBLPZFLJOAPNK-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 410.47, ALogP 3.33, HBA 5, HBD 1, PSA 57.18, QED 0.76
Compound (SMILES): Cc1ccnc(N(C)C(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: YIPSQELNNPRGBS-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 394.47, ALogP 3.95, HBA 3, HBD 0, PSA 22.61, QED 0.72
Compound (SMILES): COc1ccc(-c2[nH]nc(O)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VWQAJCYKXGKORL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  65500 nM (pChEMBL 4.184000015258789)
Descriptors: MW 354.32, ALogP 2.95, HBA 6, HBD 3, PSA 130.38, QED 0.48
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)c1
InChIKey: UGLMBUHVXGSGAG-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  47750 nM (pChEMBL 4.321000099182129)
Descriptors: MW 540.62, ALogP 3, HBA 7, HBD 2, PSA 108.28, QED 0.32
Compound (SMILES): CN(c1ccc(O)cc1)c1ccc([N+](=O)[O-])c2nonc12
InChIKey: RYABCOCWRXIOIR-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.25, ALogP 2.6, HBA 7, HBD 1, PSA 105.53, QED 0.58
Compound (SMILES): CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: PITVDYLNTHZLRC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 454.57, ALogP 4.57, HBA 5, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: KVYNYDNSHYPGTF-ZIZQKJAQSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 669.79, ALogP 6.89, HBA 6, HBD 2, PSA 91.34, QED 0.27
Compound (SMILES): CCCN1C(=O)CC(c2ccc(OC)c(OC)c2)C1=O
InChIKey: PFKCRXYDQWLKTC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 277.32, ALogP 1.96, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cc(N)ccc1OC(F)F
InChIKey: RRHOGZCQDLRHDJ-OBGWFSINSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.42, ALogP 4.07, HBA 7, HBD 2, PSA 103.37, QED 0.4
Compound (SMILES): COC(=O)c1ccc(N2C(c3cc(OC)cc(OC)c3)=Cc3ccc(-c4cccnc4)cc3C2CC(=O)C2CC2)cc1
InChIKey: JJECNRRKZFHZJB-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 38914 nM (pChEMBL 4.409999847412109)
Descriptors: MW 560.65, ALogP 6.98, HBA 7, HBD 0, PSA 77.96, QED 0.2
Compound (SMILES): O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O
InChIKey: MLGKLDJPFOBBCV-WDYNHAJCSA-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. (Class of assay: confirmatory) 
Measurement: IC50  8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 594.8, ALogP 4.02, HBA 5, HBD 2, PSA 110.26, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: IOSFQXRLEYDSAC-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  4730 nM (pChEMBL 5.324999809265137)
Descriptors: MW 396.36, ALogP 2.43, HBA 8, HBD 1, PSA 137.46, QED 0.37
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: WXHYFUVEJDZJNH-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  2260 nM (pChEMBL 5.645999908447266)
Descriptors: MW 494, ALogP 5.68, HBA 5, HBD 0, PSA 53.74, QED 0.32
Compound (SMILES): COc1ccc(CCNC(=O)C2CCC(C/N=c3\c(N4CCCC4)c(O)c3=O)CC2)cc1OC
InChIKey: OVUVLJZRCWQGGB-XAYXJRQQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.58, ALogP 2.31, HBA 7, HBD 2, PSA 100.46, QED 0.58
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc(NC(=O)OC)cn4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: AEGYXPJXWNDLSR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15110 nM (pChEMBL 4.820000171661377)
Descriptors: MW 585.63, ALogP 4.98, HBA 8, HBD 3, PSA 111.72, QED 0.32
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: KBSNQCKZPQKRLM-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): O=C(NC(c1ccc(-c2ccccc2)cc1)c1cnccn1)C1CCN(Cc2cccs2)CC1
InChIKey: AXQONXWYAOWMNE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.63, ALogP 5.32, HBA 5, HBD 1, PSA 58.12, QED 0.4
Compound (SMILES): CC(c1nc2ccccc2[nH]1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: FWFPEWOIFMONTB-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
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 Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  2927 nM (pChEMBL 5.533999919891357)
Descriptors: MW 356.39, ALogP 4.14, HBA 5, HBD 1, PSA 76.71, QED 0.53
Compound (SMILES): NCCc1nc2ccccc2s1
InChIKey: HLTRQIYNHRBUNW-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 178.26, ALogP 1.8, HBA 3, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](CC(=O)NCC2CCCCC2)C[C@@]2(C(=O)OCC)CCC=C12
InChIKey: IGLBMDNVCFTNTP-LXFBAYGMSA-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 = 27670 nM (pChEMBL 4.559999942779541)
Descriptors: MW 474.69, ALogP 5.51, HBA 4, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: XPFDBXDITJUQMV-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): COc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: IGBZPUXTHNECDC-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  3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 378.44, ALogP 5.13, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): Cc1cncc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: DWNRJQSNTHKJOE-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.44, ALogP 3.93, HBA 3, HBD 1, PSA 31.4, QED 0.8
Compound (SMILES): COCCNC(=O)c1ccc(-c2ccc(OC)cc2C)c2ccoc12
InChIKey: NKYCGUDSEMGSJN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.39, ALogP 3.79, HBA 4, HBD 1, PSA 60.7, QED 0.69
Compound (SMILES): CCN(CC)CCCNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: VKOGSPFWOXJGEP-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.46, ALogP 3.81, HBA 5, HBD 1, PSA 56.36, QED 0.67
Compound (SMILES): CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CC2)[C@H]1CO
InChIKey: OFEWPKJJDNBDTR-STZQEDGTSA-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  134 nM (pChEMBL 6.873000144958496)
Descriptors: MW 380.46, ALogP 3.6, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccc(F)cc2)C[C@H]1C
InChIKey: VUTYONDHYAABPO-OJLQRUNKSA-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  11470 nM (pChEMBL 4.940000057220459)
Descriptors: MW 485.56, ALogP 3.43, HBA 5, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: MEIBNEVFPADIQU-UHFFFAOYSA-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  30160 nM (pChEMBL 4.520999908447266)
Descriptors: MW 399.52, ALogP 2.64, HBA 7, HBD 1, PSA 74.49, QED 0.75
Compound (SMILES): CCCCCCCCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIKey: CXNATEZOVVRARQ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 342.48, ALogP 4.95, HBA 2, HBD 3, PSA 65.12, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(c2)N(C)CCS3)cc1
InChIKey: PAVVBCVWWSWKJE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 328.44, ALogP 3.88, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC)ccc1CC2
InChIKey: UPNMPZFREBGMGY-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  861 nM (pChEMBL 6.065000057220459)
Descriptors: MW 394.47, ALogP 0.83, HBA 5, HBD 2, PSA 109.41, QED 0.8
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3ccccc3)nc2n1
InChIKey: BYKXRYZFTMMJGH-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 = 0.5509 nM (pChEMBL 9.260000228881836)
Descriptors: MW 388.43, ALogP 2.66, HBA 7, HBD 0, PSA 79.77, QED 0.54
Compound (SMILES): O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N[C@@H]2CO
InChIKey: RHJILHMKDZKQLE-ZTCOLXNVSA-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  5940 nM (pChEMBL 5.22599983215332)
Descriptors: MW 420.46, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4nonc4c3)CC2)c1
InChIKey: RQUKAXQJDHYCJJ-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 368.47, ALogP 2.75, HBA 6, HBD 1, PSA 70.32, QED 0.69
Compound (SMILES): CC(=NCCc1ccccc1)C1=C(O)OCC1
InChIKey: XHAKNZVJEOQFDA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 231.29, ALogP 2.88, HBA 3, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Cl)c(Cl)cc3Cl)CC2)c1
InChIKey: WWILMFGMUBSMSL-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 429.8, ALogP 5.18, HBA 3, HBD 1, PSA 31.4, QED 0.53
Compound (SMILES): Cc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1
InChIKey: UAJCLOXUWRUHEG-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.46, ALogP 5.12, HBA 4, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GUTSWDYMYNLJEK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 296.33, ALogP 3.56, HBA 4, HBD 0, PSA 63.45, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: UFPRPFJUTDCQMG-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  11966 nM (pChEMBL 4.921999931335449)
Descriptors: MW 349.41, ALogP 2.42, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1cccc(F)c1
InChIKey: DKHNPUUYEPMQAF-ZQRMPTRQSA-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  4330 nM (pChEMBL 5.363999843597412)
Descriptors: MW 448.49, ALogP 2.99, HBA 6, HBD 1, PSA 71.77, QED 0.61
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc4ccccc4cn3)CC2)c1
InChIKey: PLEHOFPBCLFYAH-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 377.52, ALogP 3.77, HBA 4, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccccc2)cc1
InChIKey: YCZZIIZMCRANMC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 377.29, ALogP 5.66, HBA 2, HBD 0, PSA 17.3, QED 0.45
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cc(C(F)(F)F)ccn3)CC2)c1
InChIKey: JJUVEBJPSVIRCD-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 434.41, ALogP 4.64, HBA 3, HBD 1, PSA 31.4, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(C(=O)Oc3ccc(-n4cccc4)cc3)CC2)c2ccccc2n1
InChIKey: ATPYKVOLFHUNSC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q60963
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of pPAFAH: fluorescence-based dose-response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) assay for SAR compounds. (Class of assay: confirmatory) 
Measurement: IC50  57 nM (pChEMBL 7.24399995803833)
Descriptors: MW 412.49, ALogP 4.65, HBA 5, HBD 0, PSA 50.6, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)C2Cc3c(-c4ccc(Cl)cc4)ccnc3O2)cc1
InChIKey: YRQGLKLUZXCAAN-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.89, ALogP 5.47, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1
InChIKey: KOURYHNVDXNUJE-RCCFBDPRSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  23777 nM (pChEMBL 4.624000072479248)
Descriptors: MW 436.3, ALogP 2.98, HBA 5, HBD 4, PSA 107.47, QED 0.49
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1
InChIKey: SJPYTQKLSCURNK-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 448.44, ALogP 4.95, HBA 3, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)c2cn(C)c3ccccc23)C1
InChIKey: HEVGIQOGXLTAKG-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  28386 nM (pChEMBL 4.546999931335449)
Descriptors: MW 328.41, ALogP 2.84, HBA 4, HBD 0, PSA 51.54, QED 0.81
Compound (SMILES): CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: MVMHJLQYKDYXKF-NAKRPHOHSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  25486 nM (pChEMBL 4.593999862670898)
Descriptors: MW 479.57, ALogP 4.6, HBA 6, HBD 0, PSA 74.3, QED 0.56