lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nnc2sc3cc(C)ccc3n12
InChIKey: DVDUURBUNARXDM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 235.34, ALogP 2.97, HBA 5, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): N#Cc1cccc(NC(=O)c2cc(C3CCCCN3S(=O)(=O)c3ccccc3)on2)c1
InChIKey: NIBYYSMIWRWRJF-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 > 69484 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 436.49, ALogP 3.71, HBA 6, HBD 1, PSA 116.3, QED 0.65
Compound (SMILES): Nc1nc2ccccc2cc1C(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: XMFAEFAZCFUPJW-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 391.72 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.43, ALogP 4.41, HBA 3, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1
InChIKey: MXVVJNJNDCJCFS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q91WC9
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of diacylglycerol lipase, beta (DAGLb): fluorescence-based dose-response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of DAGLb in vitro. (Class of assay: confirmatory) 
Measurement: IC50  56 nM (pChEMBL 7.251999855041504)
Descriptors: MW 452.56, ALogP 5.69, HBA 5, HBD 0, PSA 60.25, QED 0.39
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cccc3c(-c4cccc(C(N)=O)c4)coc23)c1
InChIKey: WCXBSCGJYJHLSE-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 polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 398.42, ALogP 4.65, HBA 4, HBD 2, PSA 102.4, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIKey: NIGUPTAEWCVCOQ-GJWZSCNASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 764.86, ALogP 6.47, HBA 8, HBD 3, PSA 146.74, QED 0.22
Compound (SMILES): COc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIKey: BZGXNTRTEMTKMW-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 446.5, ALogP 4.78, HBA 4, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: DWSRHPLJCIPNKB-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 378.9, ALogP 4.01, HBA 3, HBD 1, PSA 31.4, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: WDQYJYPAOMWOCH-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  18867 nM (pChEMBL 4.723999977111816)
Descriptors: MW 530.54, ALogP 5.2, HBA 8, HBD 1, PSA 108.48, QED 0.33
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccsc5)CC4)n3n2)cc1
InChIKey: GZZGUYFHDJOZBD-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  1020 nM (pChEMBL 5.991000175476074)
Descriptors: MW 495.61, ALogP 5.1, HBA 7, HBD 0, PSA 62.97, QED 0.34
Compound (SMILES): COCCNc1nc(NCc2cccc(OC)c2OC)c2sccc2n1
InChIKey: GLADHPVTYPSQOL-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  8200 nM (pChEMBL 5.085999965667725)
Descriptors: MW 374.47, ALogP 3.38, HBA 8, HBD 2, PSA 77.53, QED 0.56
Compound (SMILES): Nc1c(OS(=O)(=O)c2ccccc2)cccc1OS(=O)(=O)c1ccccc1
InChIKey: LQTOXLMJIIGBGG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67478 nM (pChEMBL 4.171000003814697)
Descriptors: MW 405.45, ALogP 2.8, HBA 7, HBD 1, PSA 112.76, QED 0.5
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1
InChIKey: XBMRPQAIYOPSLA-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  3350 nM (pChEMBL 5.474999904632568)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CNc1cncc(-c2ccc(OC)cc2)n1
InChIKey: PABLIWIOBJSSQD-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 > 69508 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 215.26, ALogP 2.19, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): CN1CCCN(c2cc(-c3ccc4ccccc4c3)nc3ccnn23)CC1
InChIKey: LHYCGZWDKSKPQZ-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  8490 nM (pChEMBL 5.071000099182129)
Descriptors: MW 357.46, ALogP 3.69, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(NC=O)c3ncc(-c4cc(OC)c(OC)c(OC)c4)n3c2)cc1
InChIKey: FPEWXWWCNPLOPR-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 433.46, ALogP 4.27, HBA 7, HBD 1, PSA 83.32, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NCC3CC3)nc3ccsc23)cc1
InChIKey: WOBFNUTZLPBFKF-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 367.48, ALogP 4.08, HBA 6, HBD 3, PSA 78.94, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccccc2C(F)(F)F)cc1
InChIKey: JYLDBONDZODIPW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  13100 nM (pChEMBL 4.882999897003174)
Descriptors: MW 456.27, ALogP 6.25, HBA 3, HBD 0, PSA 41.09, QED 0.37
Compound (SMILES): CC(C)COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIKey: FFYWPJOLJWMFKQ-WQRHYEAKSA-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  8630 nM (pChEMBL 5.064000129699707)
Descriptors: MW 384.39, ALogP 3.49, HBA 5, HBD 2, PSA 118.77, QED 0.41
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC.Cl
InChIKey: QDFKTPDMUIEVPG-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  9600 nM (pChEMBL 5.01800012588501)
Descriptors: MW 427.55, ALogP 5.09, HBA 8, HBD 0, PSA 64.02, QED 0.51
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O
InChIKey: KKXDONJUIJKAIN-OREGWCPLSA-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 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 555.7, ALogP 2.79, HBA 8, HBD 1, PSA 117.86, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1ccc2ccccc2c1O
InChIKey: ICCXIDLIEWVPDL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94191 nM (pChEMBL 4.026000022888184)
Descriptors: MW 336.35, ALogP 2.63, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C#N)c3)CC2)c1
InChIKey: PWSWDWCUKVEFHR-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 351.48, ALogP 3.09, HBA 4, HBD 1, PSA 55.19, QED 0.84
Compound (SMILES): COc1ccccc1C1CC(c2ccccc2)=NN1c1ccccc1
InChIKey: PUYJFJIIBMNMGD-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 328.42, ALogP 5.05, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)Cc1ccc2c(c1)OCO2
InChIKey: CFNBSJDMYAEBMY-HOOUFKQNSA-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  1341 nM (pChEMBL 5.873000144958496)
Descriptors: MW 447.54, ALogP 3.22, HBA 5, HBD 2, PSA 78.03, QED 0.64
Compound (SMILES): OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F
InChIKey: KVHKWAZUPPBMLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 527.48, ALogP 5.52, HBA 4, HBD 1, PSA 39.6, QED 0.43
Compound (SMILES): COc1cccc(C(Nc2ccccc2)c2ccc3ccc(C)nc3c2O)c1.O=C(O)C(F)(F)F
InChIKey: USXSXSGCVISKST-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 > 69217 nM (pChEMBL 4.159999847412109)
Descriptors: MW 370.45, ALogP 5.46, HBA 4, HBD 2, PSA 54.38, QED 0.49
Compound (SMILES): Clc1cccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)c1
InChIKey: FWCNXQLOVXPNKX-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 373.85, ALogP 4.87, HBA 5, HBD 1, PSA 63.59, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccccn3)CC2)c1
InChIKey: BDXVOZXBHGEZSC-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.41, ALogP 3.62, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): O=C(N[C@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO)c1ccccc1F
InChIKey: USSZBVMKFITLQI-LRQRDZAKSA-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  12260 nM (pChEMBL 4.9120001792907715)
Descriptors: MW 425.46, ALogP 2.21, HBA 7, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccccc2Br)c1C(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: WALAEZQPHYZHLI-UHFFFAOYSA-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  26500 nM (pChEMBL 4.577000141143799)
Descriptors: MW 550.46, ALogP 6.85, HBA 3, HBD 3, PSA 87.98, QED 0.19
Compound (SMILES): N#Cc1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: GNDBUFJRKVESDJ-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  9980 nM (pChEMBL 5.000999927520752)
Descriptors: MW 504.5, ALogP 4.53, HBA 8, HBD 1, PSA 119.38, QED 0.37
Compound (SMILES): C=Cc1ccc(CC2(C)C(=O)Nc3ccc(-c4cccnc4)cc32)cc1
InChIKey: GAJNOWCKJOZNRQ-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  45050 nM (pChEMBL 4.3460001945495605)
Descriptors: MW 340.43, ALogP 4.84, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC[C@H](CO)Oc1cc(NCc2cccc(N)c2)c2ncn(C(C)C)c2c1
InChIKey: HNCBDJHKSPAOEH-QGZVFWFLSA-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 Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  1650 nM (pChEMBL 5.7829999923706055)
Descriptors: MW 368.48, ALogP 3.96, HBA 6, HBD 3, PSA 85.33, QED 0.52
Compound (SMILES): CCOC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2
InChIKey: LCNLCXYJICQLRG-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 > 69485 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 289.34, ALogP 1.79, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): C=CCN(c1ccc(C(=O)NC(C)C)cc1)S(C)(=O)=O
InChIKey: DDUXOOSGPBUWDI-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 296.39, ALogP 1.78, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Cc1c(C(=O)Nc2nccs2)oc2ccccc12
InChIKey: RDJWFCYOWJFLNV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67608 nM (pChEMBL 4.170000076293945)
Descriptors: MW 258.3, ALogP 3.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: AVHXIEFGJJKFHV-UHSQPCAPSA-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  49756 nM (pChEMBL 4.302999973297119)
Descriptors: MW 509.6, ALogP 4.61, HBA 7, HBD 0, PSA 83.53, QED 0.5
Compound (SMILES): OCCN1CCN(c2cnc(-c3ccsc3)cn2)CC1
InChIKey: NVOROOKFXAUPKA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 290.39, ALogP 1.32, HBA 6, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): CCCCn1nnnc1C1(C)CCC(=O)N1CCCn1ccnc1
InChIKey: NVZLTUOVCUQQFR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 > 43749 nM (pChEMBL 4.359000205993652)
Descriptors: MW 331.42, ALogP 1.6, HBA 7, HBD 0, PSA 81.73, QED 0.73
Compound (SMILES): CCCCCn1nnnc1-c1nc2cc3ccccc3cc2nc1O
InChIKey: ZIVSWIHUWWVTIF-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  4940 nM (pChEMBL 5.306000232696533)
Descriptors: MW 334.38, ALogP 3.33, HBA 7, HBD 1, PSA 89.61, QED 0.44
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccccc3C(F)(F)F)CC2)c1
InChIKey: HQTQFLOGCBMGEB-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): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1
InChIKey: ZWIWLPQXFVXUPT-VDWGHMIBSA-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  3710 nM (pChEMBL 5.431000232696533)
Descriptors: MW 564.68, ALogP 3.7, HBA 5, HBD 1, PSA 87.15, QED 0.46
Compound (SMILES): C=CCNc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: GOAMKSCNBPCWSN-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. SAR analysis of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  5690 nM (pChEMBL 5.244999885559082)
Descriptors: MW 255.35, ALogP 3.89, HBA 3, HBD 2, PSA 40.71, QED 0.69
Compound (SMILES): O=C(C1CCCCC1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: ZQPQWGMGSYWENU-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  1710 nM (pChEMBL 5.767000198364258)
Descriptors: MW 500.05, ALogP 5.95, HBA 5, HBD 0, PSA 53.74, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4cccc(Cl)c4)cc3n2)cc1
InChIKey: NIHNBZYUYYEVCG-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  4860 nM (pChEMBL 5.313000202178955)
Descriptors: MW 513.99, ALogP 5.28, HBA 7, HBD 0, PSA 76.11, QED 0.32
Compound (SMILES): CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.N
InChIKey: ILRKKHJEINIICQ-UIAZACTHSA-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 polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 822.94, ALogP 2.25, HBA 13, HBD 8, PSA 267.04, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2cccc3ccccc23)cc1
InChIKey: FGMQLSGWNXEDCX-ZZPXSOBZSA-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  21600 nM (pChEMBL 4.665999889373779)
Descriptors: MW 564.66, ALogP 4.9, HBA 5, HBD 0, PSA 91.83, QED 0.33
Compound (SMILES): COc1cccc(-c2cc3nc(-c4cccc(C(F)(F)F)c4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1
InChIKey: FXPAVYAOCUSGOJ-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 = 156.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 547.54, ALogP 5.65, HBA 7, HBD 0, PSA 76.11, QED 0.28
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(Cl)cc3Cl)CC2)c1
InChIKey: DQKRSQKWOWWRJR-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 381.33, ALogP 4.22, HBA 3, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc4cnccc34)CC2)c1
InChIKey: WTLPAHLCPLLTOG-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 377.52, ALogP 3.77, HBA 4, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12
InChIKey: BAFARAAPUPACIE-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  25780 nM (pChEMBL 4.589000225067139)
Descriptors: MW 519.63, ALogP 3.32, HBA 7, HBD 2, PSA 112.88, QED 0.37
Compound (SMILES): COCCNc1nc(NCc2ccc(NC(C)=O)cc2)c2sccc2n1
InChIKey: ACWCOCJWLHNDEK-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  15400 nM (pChEMBL 4.811999797821045)
Descriptors: MW 371.47, ALogP 3.32, HBA 7, HBD 3, PSA 88.17, QED 0.53
Compound (SMILES): O=C(NN=Cc1ccc(O)cc1)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: VTRWWEFOWQLRBL-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  74360 nM (pChEMBL 4.129000186920166)
Descriptors: MW 401.47, ALogP 3.02, HBA 6, HBD 3, PSA 107.86, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1
InChIKey: RZMKFQMJULYPIX-VWGARZEKSA-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 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 657.83, ALogP 5.44, HBA 7, HBD 2, PSA 108.41, QED 0.22
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc([N+](=O)[O-])cc1Cl.O=C(O)C(F)(F)F
InChIKey: LLARSPWYATVTNG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PubChem BioAssay. Dose responses of compounds that inhibit the Choline Transporter (CHT) in a 3H-choline uptake radioactive assay. (Class of assay: confirmatory) 
Measurement: IC50  3850 nM (pChEMBL 5.414999961853027)
Descriptors: MW 432.85, ALogP 3.7, HBA 6, HBD 2, PSA 131.3, QED 0.45
Compound (SMILES): CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C
InChIKey: FDVAQTVKGLKQFL-GGUMNFRJSA-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  6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 473.61, ALogP 3.56, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): COc1cccc(C(=O)N2CCN(c3cc(-c4ccccc4)nc4cc(-c5cccc(Cl)c5)nn34)CC2)c1
InChIKey: KVMNDSNHFIYVRO-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  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 524.02, ALogP 5.69, HBA 6, HBD 0, PSA 62.97, QED 0.3
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DOVYINBVTXESEY-SFHVURJKSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.97, ALogP 1.96, HBA 6, HBD 2, PSA 129.72, QED 0.64
Compound (SMILES): Cc1ccnc(NC(=S)N[C@H]2CCN(c3cccc(C(F)(F)F)c3)C2)c1
InChIKey: WAUNGLHJPGJLRU-AWEZNQCLSA-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 380.44, ALogP 3.97, HBA 3, HBD 2, PSA 40.19, QED 0.79
Compound (SMILES): CC1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: XISOVRXARUWXBF-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 454.57, ALogP 3.45, HBA 5, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1-c1nc2cc3ccccc3cc2nc1O
InChIKey: JCVBYRLEEJCVKH-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 368.4, ALogP 3.75, HBA 7, HBD 1, PSA 89.61, QED 0.48
Compound (SMILES): CCN1[C@H](C(=O)NCc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21
InChIKey: DNAAFAZERTXCJG-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  13150 nM (pChEMBL 4.88100004196167)
Descriptors: MW 444.54, ALogP 2.21, HBA 6, HBD 2, PSA 87.46, QED 0.61
Compound (SMILES): CCCCNC(=O)c1nc(C2CCNCC2)oc1-c1cccc(C(F)(F)F)c1
InChIKey: PMAPLVFHKAXGEQ-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 395.43, ALogP 4.36, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): CCNC(=O)C1(C)CCCN1C(=O)c1ccc(C#N)cc1
InChIKey: GEYYYKCMQKVIOE-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 285.35, ALogP 1.69, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
InChIKey: MVFCXWZBDBIASL-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q91WC9
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of diacylglycerol lipase, beta (DAGLb): fluorescence-based dose-response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of DAGLb in vitro. (Class of assay: confirmatory) 
Measurement: IC50  52 nM (pChEMBL 7.283999919891357)
Descriptors: MW 430.43, ALogP 4.91, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)C(c1cc2ccccc2o1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: OOPDGPQJKBRAOS-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  3074 nM (pChEMBL 5.51200008392334)
Descriptors: MW 475.5, ALogP 5.31, HBA 6, HBD 1, PSA 90.27, QED 0.35
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccccc1-c1ccccc1C(=O)O)-c1ccccc1C2
InChIKey: LMFHVKMWBCZPDL-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 435.48, ALogP 5.88, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccccc4)CC3)n2n1
InChIKey: BZLDFUFEBYUZHY-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  720 nM (pChEMBL 6.14300012588501)
Descriptors: MW 489.58, ALogP 5.03, HBA 6, HBD 0, PSA 62.97, QED 0.35
Compound (SMILES): CC(Cc1ccccc1)Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: FCPACRTXPVENMJ-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. SAR analysis of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  8680 nM (pChEMBL 5.060999870300293)
Descriptors: MW 333.46, ALogP 5.33, HBA 3, HBD 2, PSA 40.71, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cnccn3)CC2)c1
InChIKey: INAABJRPXMOQLI-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 367.4, ALogP 3.01, HBA 4, HBD 1, PSA 44.29, QED 0.82
Compound (SMILES): CNCCCN(C)c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12
InChIKey: VAPUTVRCDWHPQT-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 = 0.04093 nM (pChEMBL 10.390000343322754)
Descriptors: MW 361.45, ALogP 3.7, HBA 6, HBD 1, PSA 58.6, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: CNVIXHRBRCPIES-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 = 0.05729 nM (pChEMBL 10.239999771118164)
Descriptors: MW 397.48, ALogP 3.73, HBA 5, HBD 0, PSA 53.74, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)C(c2ccc(C#N)cc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: ATRIAECGZFLNEI-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  13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 476.49, ALogP 4.76, HBA 7, HBD 1, PSA 110.15, QED 0.38
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccco4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1
InChIKey: IGGOVGQDTVXURX-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 = 0.01661 nM (pChEMBL 10.779999732971191)
Descriptors: MW 453.5, ALogP 4.52, HBA 7, HBD 0, PSA 80.02, QED 0.4