lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: XQVZSTCZDSHSJA-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 395.36, ALogP 4.52, HBA 3, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: GMIOTBPRPBXJPZ-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  1000 nM (pChEMBL 6)
Descriptors: MW 483.96, ALogP 5.27, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIKey: VUEAVUACOOVNMN-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  3990 nM (pChEMBL 5.39900016784668)
Descriptors: MW 366.38, ALogP 2.4, HBA 7, HBD 2, PSA 106.34, QED 0.62
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ncccc3C#N)CC2)c1
InChIKey: ODIRTOAHUPJXNG-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 352.47, ALogP 2.48, HBA 5, HBD 1, PSA 68.08, QED 0.83
Compound (SMILES): Oc1ccc2sc(-c3ccccc3O)c(-c3ccc(OCCN4CCCCC4)cc3)c2c1
InChIKey: RZNIAKRFWKDGNV-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  39849 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.58, ALogP 6.51, HBA 5, HBD 2, PSA 52.93, QED 0.36
Compound (SMILES): COC(=O)C1C(=O)/C(=C/NCC(C)/N=C/C2=C(O)C(C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C
InChIKey: MRYGPVMQOUWSIB-SWQBSXTISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.55, ALogP 1.88, HBA 10, HBD 2, PSA 148.43, QED 0.18
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIKey: YQDSXDPQYUXRDP-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 296.37, ALogP 5.21, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: DSFUBEXGFMDHRF-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 475.49, ALogP 5.12, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)Nc1ccccc1
InChIKey: FTHDBVCLRATJGL-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  4392 nM (pChEMBL 5.35699987411499)
Descriptors: MW 457.12, ALogP 3.75, HBA 3, HBD 3, PSA 79.46, QED 0.61
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: XVJMWCXMALPRRA-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 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 661.8, ALogP 5.7, HBA 7, HBD 2, PSA 108.41, QED 0.21
Compound (SMILES): COc1cccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1
InChIKey: UITMTVRSXHAGKD-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 = 0.01177 nM (pChEMBL 10.930000305175781)
Descriptors: MW 431.5, ALogP 3.58, HBA 7, HBD 0, PSA 76.11, QED 0.49
Compound (SMILES): CC(C)n1c(=O)c2ccccc2n1CC(=O)N1CCOCC1
InChIKey: YIKMCGBLHRTUMV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 1.24, HBA 5, HBD 0, PSA 56.47, QED 0.86
Compound (SMILES): COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2
InChIKey: KCOGNDIKXGGLJJ-SFRLIIPVSA-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 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 583.69, ALogP 4.77, HBA 6, HBD 0, PSA 100.37, QED 0.39
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccc(F)cc3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: ZVHNAVZKNYNTPX-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 = 0.1832 nM (pChEMBL 9.739999771118164)
Descriptors: MW 467.5, ALogP 4.76, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): Cc1cccc(-c2cc(N3CCCN(C)CC3)n3nccc3n2)c1
InChIKey: FZCCPJAASFEUTL-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  24010 nM (pChEMBL 4.619999885559082)
Descriptors: MW 321.43, ALogP 2.85, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): S=C(Cc1ccc(-c2ccccc2)cc1)N1CCOCC1
InChIKey: JTXKUELKOQEINN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of Homo sapiens (human) recombinant monoacylglycerol lipase assessed as inhibition of [3H]-2-oleolylglycerol hydrolysis after 10 min by liquid scintillation counting
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 297.42, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: HMVLVYFZIZMULB-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2036 nM (pChEMBL 5.690999984741211)
Descriptors: MW 401.47, ALogP 4.16, HBA 5, HBD 1, PSA 77.13, QED 0.56
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIKey: HHKPPMSUPATMKP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as decrease in serine flux
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 395.45, ALogP 3.63, HBA 4, HBD 1, PSA 44.29, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: UHMDMXNBUGGPTH-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  4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 431.93, ALogP 4.39, HBA 5, HBD 0, PSA 53.74, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: NKWAKSKXGBMTML-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2252 nM (pChEMBL 5.646999835968018)
Descriptors: MW 478.55, ALogP 5.24, HBA 6, HBD 1, PSA 90.02, QED 0.37
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1
InChIKey: FRSGRPJCNZGWDU-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 313.38, ALogP 2.59, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc(C(C(=O)Nc2c(C)cccc2C)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: SEOLOZOFOHMNKW-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1876 nM (pChEMBL 5.7270002365112305)
Descriptors: MW 479.54, ALogP 5.51, HBA 6, HBD 1, PSA 86.36, QED 0.35
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: FGCZQOHSWGMVPN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Cc1cc(Br)cn2c(Cc3cccc(Cl)c3)c(-c3ccco3)nc12
InChIKey: JESMIUAIFXBPCA-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 10527 nM (pChEMBL 4.980000019073486)
Descriptors: MW 401.69, ALogP 5.91, HBA 3, HBD 0, PSA 30.44, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: ZVNBKRSIBPQFAJ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1667 nM (pChEMBL 5.7779998779296875)
Descriptors: MW 495.5, ALogP 5.71, HBA 5, HBD 1, PSA 77.13, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIKey: QOJNKLMFYGETIE-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  46686 nM (pChEMBL 4.330999851226807)
Descriptors: MW 366.37, ALogP 2.08, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCc2ccccn2)cc1
InChIKey: HQFWYDYBGNHXPU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.39, ALogP 3.61, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: DTHOIRQMEIZRRN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(c2cc(C)nc3ccccc23)CC1
InChIKey: JATLKCQDWWMOPU-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  9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 481.6, ALogP 4.99, HBA 8, HBD 0, PSA 76.11, QED 0.32
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: DTSVZHFZCHBMAC-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  1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 467.5, ALogP 4.76, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1Br
InChIKey: KDCDMPHHABOUDT-VIZOYTHASA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7280 nM (pChEMBL 5.138000011444092)
Descriptors: MW 366.18, ALogP 2.01, HBA 6, HBD 1, PSA 102.42, QED 0.5
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccco1
InChIKey: LEZDACODUDGNSE-LPYMAVHISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.39, ALogP 3.76, HBA 6, HBD 0, PSA 69.62, QED 0.51
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: TWKGQHLMXSJVQU-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 381.43, ALogP 3.32, HBA 4, HBD 1, PSA 44.29, QED 0.81
Compound (SMILES): CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2
InChIKey: QGOGGCVAVIUDDJ-NJHZRGNWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3593 nM (pChEMBL 5.449999809265137)
Descriptors: MW 522.69, ALogP 5.1, HBA 5, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc(OC)c1OC
InChIKey: JCBQVTQERRPBNZ-UVHMKAGCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 503.34, ALogP 5, HBA 7, HBD 1, PSA 95.45, QED 0.2
Compound (SMILES): COc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1OC
InChIKey: GHRLAIPRPOJMRJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.49, ALogP 4.82, HBA 6, HBD 0, PSA 46.95, QED 0.64
Compound (SMILES): CCc1cc(-c2nnn(CCC3COCCO3)c2CC)ccc1-c1cn(Cc2ccc3ccccc3c2)nn1
InChIKey: HIXADZJSAPJRJM-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 10048 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 5.34, HBA 8, HBD 0, PSA 79.88, QED 0.26
Compound (SMILES): CC[C@@]1(c2ccc(C)cc2)C(=O)N(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIKey: OGWFJUWIADRFCX-LJQANCHMSA-N
Target: Palmitoyl-protein thioesterase ABHD10, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q6PE15
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of PME-1: fluorescence-based dose response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of ABHD10 Set 1. (Class of assay: confirmatory) 
Measurement: IC50  17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.43, ALogP 3.75, HBA 5, HBD 0, PSA 76.15, QED 0.82
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3ccc(F)cc3)cc2n1
InChIKey: VOIMOEVOOSMZDO-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  2870 nM (pChEMBL 5.541999816894531)
Descriptors: MW 405.43, ALogP 3.4, HBA 6, HBD 0, PSA 66.88, QED 0.52
Compound (SMILES): O=C(c1ccoc1)N1CCCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: IQNQXBBTFBPBIW-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  1980 nM (pChEMBL 5.703000068664551)
Descriptors: MW 497.99, ALogP 5.66, HBA 6, HBD 0, PSA 66.88, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc3nc(C)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1.Cl
InChIKey: WDUYTGDYYTXMIJ-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  4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 401.47, ALogP 3.57, HBA 6, HBD 0, PSA 66.88, QED 0.53
Compound (SMILES): Clc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: ZSXWSZNBTUSCND-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): COc1ccccc1N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: HSWXJAVUGCOOMR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 5.05, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): O=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: BKKZXYQHBNATKO-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  7750 nM (pChEMBL 5.111000061035156)
Descriptors: MW 577.71, ALogP 5.21, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): CSc1nnc2sc3cc(C)ccc3n12
InChIKey: DVDUURBUNARXDM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.34, ALogP 2.97, HBA 5, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): Nc1nc2ccccc2cc1C(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: XMFAEFAZCFUPJW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 > 85318 nM (pChEMBL 4.068999767303467)
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: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
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 antitarget ABHD6 in vitro, set 2. (Class of assay: confirmatory) 
Measurement: IC50  1 nM (pChEMBL 9)
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 resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 398.42, ALogP 4.65, HBA 4, HBD 2, PSA 102.4, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: WDQYJYPAOMWOCH-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  16321 nM (pChEMBL 4.7870001792907715)
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 ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  770 nM (pChEMBL 6.113999843597412)
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: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 374.47, ALogP 3.38, HBA 8, HBD 2, PSA 77.53, QED 0.56
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 ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1280 nM (pChEMBL 5.89300012588501)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CN1CCCN(c2cc(-c3ccc4ccccc4c3)nc3ccnn23)CC1
InChIKey: LHYCGZWDKSKPQZ-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.46, ALogP 3.69, HBA 5, HBD 0, PSA 36.67, QED 0.55
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, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12600 nM (pChEMBL 4.900000095367432)
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 FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  11400 nM (pChEMBL 4.942999839782715)
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9100 nM (pChEMBL 5.040999889373779)
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: 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  7500 nM (pChEMBL 5.125)
Descriptors: MW 427.55, ALogP 5.09, HBA 8, HBD 0, PSA 64.02, QED 0.51
Compound (SMILES): COc1ccccc1C1CC(c2ccccc2)=NN1c1ccccc1
InChIKey: PUYJFJIIBMNMGD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 5.05, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): 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. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  672.14 nM (pChEMBL 6.172999858856201)
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 full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527.48, ALogP 5.52, HBA 4, HBD 1, PSA 39.6, QED 0.43
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 GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
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: 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 366.41, ALogP 3.62, HBA 3, HBD 1, PSA 31.4, QED 0.82
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 - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  65900 nM (pChEMBL 4.181000232696533)
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: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  7217 nM (pChEMBL 5.142000198364258)
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 PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  25500 nM (pChEMBL 4.5929999351501465)
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: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.48, ALogP 3.96, HBA 6, HBD 3, PSA 85.33, QED 0.52
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 dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67608 nM (pChEMBL 4.170000076293945)
Descriptors: MW 258.3, ALogP 3.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
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 FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  1290 nM (pChEMBL 5.888999938964844)
Descriptors: MW 334.38, ALogP 3.33, HBA 7, HBD 1, PSA 89.61, QED 0.44
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3790 nM (pChEMBL 5.421000003814697)
Descriptors: MW 564.68, ALogP 3.7, HBA 5, HBD 1, PSA 87.15, QED 0.46
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 ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1750 nM (pChEMBL 5.756999969482422)
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 ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1300 nM (pChEMBL 5.886000156402588)
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 resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  9450 nM (pChEMBL 5.025000095367432)
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 564.66, ALogP 4.9, HBA 5, HBD 0, PSA 91.83, QED 0.33
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 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 = 2700 nM (pChEMBL 5.570000171661377)
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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 371.47, ALogP 3.32, HBA 7, HBD 3, PSA 88.17, QED 0.53
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 ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  2220 nM (pChEMBL 5.6539998054504395)
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 inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 485.97, ALogP 1.96, HBA 6, HBD 2, PSA 129.72, QED 0.64
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 FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  1930 nM (pChEMBL 5.714000225067139)
Descriptors: MW 368.4, ALogP 3.75, HBA 7, HBD 1, PSA 89.61, QED 0.48
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, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  39900 nM (pChEMBL 4.39900016784668)
Descriptors: MW 395.43, ALogP 4.36, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)C(c1cc2ccccc2o1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: OOPDGPQJKBRAOS-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2310 nM (pChEMBL 5.636000156402588)
Descriptors: MW 475.5, ALogP 5.31, HBA 6, HBD 1, PSA 90.27, QED 0.35
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 ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  2870 nM (pChEMBL 5.541999816894531)
Descriptors: MW 489.58, ALogP 5.03, HBA 6, HBD 0, PSA 62.97, QED 0.35
Compound (SMILES): CNCCCN(C)c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12
InChIKey: VAPUTVRCDWHPQT-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 = 0.01824 nM (pChEMBL 10.739999771118164)
Descriptors: MW 361.45, ALogP 3.7, HBA 6, HBD 1, PSA 58.6, QED 0.51