lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCCC1
InChIKey: VMDQVFXCNBNRJX-XDEPJRTOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 17550 nM (pChEMBL 4.760000228881836)
Descriptors: MW 433.55, ALogP 2.67, HBA 5, HBD 2, PSA 74.57, QED 0.76
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2ccc(F)nc2)cc1
InChIKey: IUSIQRUSYSTHCC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.51, ALogP 6.39, HBA 4, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1
InChIKey: BLMPOGZHWBNLDV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  277 nM (pChEMBL 6.558000087738037)
Descriptors: MW 379.51, ALogP 3.19, HBA 5, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(OC2CCCCC2O)CC1
InChIKey: NIZKQHAEPJMOEH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.31, ALogP 2.92, HBA 6, HBD 1, PSA 71.89, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: OZBQDKIFIYHBDV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  327 nM (pChEMBL 6.485000133514404)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccsc2)c1)c1ccccc1
InChIKey: CLQPBNWLFLJSSC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 322.39, ALogP 4.25, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(F)nc1)c1ccccc1Cl.O=C(O)C(F)(F)F
InChIKey: PESFLFDNYHYWTP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  4395 nM (pChEMBL 5.35699987411499)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): CCCCN(C)c1cc(NC(=O)c2ccccc2)ncn1
InChIKey: PCCIUYGOJZTTBB-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 284.36, ALogP 2.97, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CN(C)c1cc(NC(=O)c2cccc(F)c2)ncn1
InChIKey: XVVZROPXOFXVRI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 260.27, ALogP 1.93, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DNOUEHZWQLCZLP-VXLYETTFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 278.31, ALogP 2.51, HBA 3, HBD 3, PSA 83.27, QED 0.39
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: ZSHRKDDXJFWEOD-UHFFFAOYSA-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 > 69496 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 648.84, ALogP 6.62, HBA 10, HBD 2, PSA 128.1, QED 0.15
Compound (SMILES): O=CO.O=c1c2c(n3nnnc3n1Cc1ccccc1Cl)-c1ccccc1CC21CCCC1
InChIKey: PDIZEJKHDASAKH-UHFFFAOYSA-N
Target: Bcl-2-like protein 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O43521
Assay: PubChem BioAssay. SAR analysis of selective Bcl-B inhibitors using fluorescence polarization assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.9, ALogP 4.02, HBA 6, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)CC1CCCCC1
InChIKey: DAPIBIRMBOQELH-RZIGYZOXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 543.73, ALogP 4.22, HBA 6, HBD 2, PSA 99.18, QED 0.49
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2
InChIKey: YBRLGVDHYMUGPQ-SESZIYJCSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01970
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-B3).   (Class of assay: confirmatory) 
Measurement: IC50 = 61936 nM (pChEMBL 4.210000038146973)
Descriptors: MW 494.59, ALogP 3.48, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)C1CC1
InChIKey: PXTQLJGFLZXQRX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  558 nM (pChEMBL 6.252999782562256)
Descriptors: MW 377.49, ALogP 2.94, HBA 5, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccccc1
InChIKey: LCMAJPMXWWDDKE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  306 nM (pChEMBL 6.513999938964844)
Descriptors: MW 334.35, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)N(C)CC)CC2)cc1Cl
InChIKey: JIMUYBLXMQCBQA-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.04, ALogP 5.43, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: MMLSGTNECUGJDU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  67 nM (pChEMBL 7.173999786376953)
Descriptors: MW 366.46, ALogP 4.86, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CCCCC2)c1)c1ccccc1
InChIKey: GDNDWRCRYHNYTQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  79 nM (pChEMBL 7.1020002365112305)
Descriptors: MW 322.41, ALogP 4.46, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(CCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: PBJCCXHBDNQZSF-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 390.41, ALogP 4.02, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: JGWUORYRXHLDJV-UHFFFAOYSA-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 > 69497 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 547.11, ALogP 6.88, HBA 7, HBD 1, PSA 69.04, QED 0.19
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: CLFKVCAPIUPYTC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.91, ALogP 4.43, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): OCCNc1nc(Nc2ccccc2Cl)nc2ccccc12
InChIKey: TWQGEMVYNBEWMI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 23880 nM (pChEMBL 4.619999885559082)
Descriptors: MW 314.78, ALogP 3.43, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(SCc3ccccc3)c(O)c3ccccc23)c1
InChIKey: SMSUMPVKNCTGAG-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.54, ALogP 5.55, HBA 6, HBD 2, PSA 109.54, QED 0.16
Compound (SMILES): CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIKey: SGHZXLIDFTYFHQ-UHFFFAOYSA-L
Target: Pannexin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIP4
Assay: Inhibition of mouse Panx-1 expressed in Xenopus laevis oocytes assessed as inhibition of membrane current cells held at -60 mV and voltage steps to +60 mV in presence of CBX measured by Whole cell voltage clamp assay relative to control
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 748.9, ALogP 5.71, HBA 8, HBD 2, PSA 172.19, QED 0.14
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1
InChIKey: DQEDMBUQJNJGRF-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase.   (Class of assay: confirmatory) 
Measurement: IC50  14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 416.39, ALogP 3.62, HBA 5, HBD 2, PSA 116.92, QED 0.5
Compound (SMILES): O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: SGNRHEDBLPGDDC-GOSISDBHSA-N
Target: Envelope protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q78116
Assay: PubChem BioAssay. Dose response of compounds that promote myeloid differentiation with U937 cells with SAR compounds, set1.   (Class of assay: confirmatory) 
Measurement: EC50  2070 nM (pChEMBL 5.684000015258789)
Descriptors: MW 406.4, ALogP 3.9, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2cccnc2)C1
InChIKey: ODIHEANAILYKHV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.53, ALogP 4.91, HBA 5, HBD 1, PSA 53.94, QED 0.65
Compound (SMILES): N#Cc1ccnc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)c1
InChIKey: MAUPZBOOKBGXMS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.91, ALogP 4.27, HBA 4, HBD 0, PSA 60.23, QED 0.76
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccc(F)c(Cl)c2)s1
InChIKey: PFIPZXXQTWUFKP-ATJXCDBQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.86, ALogP 3.5, HBA 8, HBD 0, PSA 79.12, QED 0.57
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1
InChIKey: IHVSYGJVGWCWRK-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 374.44, ALogP 2.42, HBA 4, HBD 3, PSA 104.73, QED 0.71
Compound (SMILES): Cc1ccnc(N2CCN(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)c1
InChIKey: INUZXQKBGCMTBG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.91, ALogP 4.2, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: ZRGAWVIUTGDVOZ-YPCDYVTLSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 = 26330 nM (pChEMBL 4.579999923706055)
Descriptors: MW 566.72, ALogP 3.31, HBA 6, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): COc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: BCMNQBIJIUVNIW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 418.5, ALogP 5.98, HBA 5, HBD 1, PSA 59.93, QED 0.37
Compound (SMILES): COc1ccc(C(=O)C2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: KJMXEUCARPOYRU-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 > 28426 nM (pChEMBL 4.546000003814697)
Descriptors: MW 353.45, ALogP 3.8, HBA 6, HBD 0, PSA 55.32, QED 0.67
Compound (SMILES): CCC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: CFZGSTSTXIPJMG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  311 nM (pChEMBL 6.506999969482422)
Descriptors: MW 409.53, ALogP 2.82, HBA 6, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): Cc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: UPQKHPOKYABLRP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 252.34, ALogP 4.18, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIKey: WETBJOIOAYPEBW-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase.   (Class of assay: confirmatory) 
Measurement: IC50  96900 nM (pChEMBL 4.013999938964844)
Descriptors: MW 452.88, ALogP 4.13, HBA 5, HBD 2, PSA 99.85, QED 0.35
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1cccnc1
InChIKey: KWIYHCJEZIDWSY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.42, ALogP 4.58, HBA 4, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl
InChIKey: ALPFRUJYOAKQQR-CQZSJNSUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 567.65, ALogP 1.36, HBA 12, HBD 3, PSA 193.24, QED 0.17
Compound (SMILES): CC(C(=O)Nc1ccccn1)N(c1ccccc1Cl)S(C)(=O)=O
InChIKey: UWFSUFIEPLBKJE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 353.83, ALogP 2.53, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): O=C(c1ccc2cc(-c3cccc(OCc4ccccc4)c3)ccc2c1)N1CCCC(CO)C1
InChIKey: DDUQEIVCAPXRAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  1080.32 nM (pChEMBL 5.966000080108643)
Descriptors: MW 451.57, ALogP 5.93, HBA 3, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCC2)CC1
InChIKey: APPCZJXBJAFQOV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50  7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 382.3, ALogP 3.13, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1Cc1ccc2c(c1)OCO2
InChIKey: JUBZNFCZFZOAAP-KURLUARPSA-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 = 41260 nM (pChEMBL 4.380000114440918)
Descriptors: MW 486.52, ALogP 3, HBA 7, HBD 2, PSA 101.23, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(N3CCCC3)ncn2)c1
InChIKey: HKAQIBYGUHJPNO-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 328.37, ALogP 2.35, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): CC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO
InChIKey: QSYYLRZATGGLCK-ATEPNLBUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.54, ALogP 2.06, HBA 5, HBD 2, PSA 91.64, QED 0.71
Compound (SMILES): O=C(NC1CCCC1)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: CJYXZKCIBAOJFS-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of ERP57 (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.01, ALogP 5.16, HBA 4, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(=O)c3c(n4cnnc24)-c2cc(F)ccc2CC32CCCC2)cc1.O=CO
InChIKey: CGCPMRBNTPGWSP-UHFFFAOYSA-N
Target: Bcl-2-like protein 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O43521
Assay: PubChem BioAssay. SAR analysis of selective Bcl-B inhibitors using fluorescence polarization assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 3428 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.48, ALogP 4.12, HBA 6, HBD 0, PSA 61.42, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21
InChIKey: YNNXMVDKZXCLQI-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.27, ALogP 3.92, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2
InChIKey: DDTRWXBYMDYHEQ-PFSLXQJOSA-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 = 42420 nM (pChEMBL 4.369999885559082)
Descriptors: MW 376.45, ALogP 1, HBA 6, HBD 1, PSA 71.47, QED 0.85
Compound (SMILES): O=C(Nc1cc(N2CCCC2)ncn1)c1ccccc1F
InChIKey: AUOXVYLHCQCSRP-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 286.31, ALogP 2.47, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIKey: MEQLYAQEFIHNCV-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 336.44, ALogP 3.31, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=C1C(=O)N(CCCOc2ccccc2)c2ccc(OC(F)(F)F)cc21
InChIKey: MPKNFMJBTXOJFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PubChem BioAssay. Discovery of Novel Positive Allosteric Modulators (PAM) of the Muscarinic Receptor M5: CRC Assay.   (Class of assay: confirmatory) 
Measurement: EC50  1970 nM (pChEMBL 5.705999851226807)
Descriptors: MW 365.31, ALogP 3.58, HBA 4, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): COc1cccc(CC(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cc(OC)ccc2OC)c1
InChIKey: HYWNCJQOUJEUFW-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 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 510.59, ALogP 5.74, HBA 5, HBD 1, PSA 77.1, QED 0.29
Compound (SMILES): Cc1cnc(-c2ccccc2CO)nc1NCc1ccc(-c2cccnc2)cc1
InChIKey: JVVYFIUJIJIECF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 382.47, ALogP 4.62, HBA 5, HBD 2, PSA 70.93, QED 0.51
Compound (SMILES): COc1ccccc1N(CC1CC1)C(=O)N1CCN(c2ccccc2C)CC1
InChIKey: YAHXTDMGSVFDNJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 379.5, ALogP 4.16, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: NZUHJLZPSKOUST-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  19170 nM (pChEMBL 4.7170000076293945)
Descriptors: MW 390.44, ALogP 4.52, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CCOc1cc(CNCc2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: FIKWDLPOOALRPQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 399.89, ALogP 5.75, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): COc1ccccc1C1CCN(Cc2ccc3c(c2)CCC(C)(C)O3)CC1
InChIKey: JNFNPCBQSKYGER-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage fluorescence-based cell-based dose response assay for antagonists of kappa opioid receptor 1 (OPRK1).   (Class of assay: confirmatory) 
Measurement: IC50  4660 nM (pChEMBL 5.331999778747559)
Descriptors: MW 365.52, ALogP 5.18, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C(C)C)c2)c1
InChIKey: MUSBQWZKSXWTPU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  328 nM (pChEMBL 6.484000205993652)
Descriptors: MW 372.47, ALogP 5.62, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O
InChIKey: DAFHMMKKDPTQSK-LOTJKCTMSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 21060 nM (pChEMBL 4.679999828338623)
Descriptors: MW 624.74, ALogP 5.46, HBA 6, HBD 4, PSA 131.44, QED 0.19
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)C1CCCCC1
InChIKey: GHZJIJIEDYPTRO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 435.57, ALogP 3.35, HBA 6, HBD 1, PSA 88.6, QED 0.78
Compound (SMILES): COc1cnccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: XXAADVZIHKBVMD-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 361.4, ALogP 3.9, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): C/C1=C\[C@@H](O)C(C)(C)CCCC2(C)OC2C[C@@H]1OC(=O)c1ccc(O)cc1
InChIKey: CQJZWOPZKMRYLL-DWYQWBRJSA-N
Target: Protein disulfide-isomerase A6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15084
Assay: PubChem BioAssay. Secondary Assay for Selectivity of PDI Inhibitors (against ERp5) Measured in Biochemical System Using Plate Reader - 2137-04_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50  5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.48, ALogP 3.98, HBA 5, HBD 2, PSA 79.29, QED 0.46
Compound (SMILES): N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: OHWJDSSZXTZAES-SAPNQHFASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.46, ALogP 2.4, HBA 4, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CCOC(=O)C1=Nc2cccc3c(O)ccc1c23
InChIKey: YXKIJUWIWLYBGF-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn6) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 = 22335 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.25, ALogP 2.54, HBA 4, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): CCn1nc(-c2cccnc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: JTTANBUHOOYWRX-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 284.28, ALogP -0.08, HBA 8, HBD 0, PSA 95.56, QED 0.65
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cc(F)ccc1F)CC31CN(C)C1
InChIKey: RAWDMNVHMLCNBB-FQEVSTJZSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.47, ALogP 3.19, HBA 4, HBD 2, PSA 51.73, QED 0.69
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC1=O
InChIKey: FGAUMIDRFZKAFX-YGKZAACZSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.56, ALogP 3.18, HBA 5, HBD 3, PSA 94.14, QED 0.6
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(-c3csc(NC(=O)C4CC4)n3)cc2)CC1
InChIKey: LFUBATTVJLWLEX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 405.55, ALogP 3.58, HBA 5, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
InChIKey: VQJLZFISLUXPQW-JBYIUTFZSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 450.54, ALogP 1.96, HBA 6, HBD 1, PSA 95.86, QED 0.7
Compound (SMILES): CS(=O)(=O)N1c2ccccc2CCC1C(=O)Nc1nccs1
InChIKey: OOFMLXMBQQOAJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  4435 nM (pChEMBL 5.353000164031982)
Descriptors: MW 337.43, ALogP 1.86, HBA 5, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(N3CCCCC3)ncn2)c1
InChIKey: ZPWBITXJAMOUKF-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 307.36, ALogP 2.59, HBA 5, HBD 1, PSA 81.91, QED 0.94
Compound (SMILES): CC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1
InChIKey: CDWVAWLUXQOHGW-GULAAXLBSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.53, ALogP 1.39, HBA 6, HBD 1, PSA 92.08, QED 0.74
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccccc1C(F)(F)F
InChIKey: QQGYFQOFKZSNCO-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.34, ALogP 3.74, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)c1
InChIKey: ZBVPQQXOXXEBIK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  1139 nM (pChEMBL 5.942999839782715)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCC1)[C@@H]2CO
InChIKey: LKWCOTDHYCTJLE-PFVHYTGSSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 433.55, ALogP 2.67, HBA 5, HBD 2, PSA 74.57, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: SRNCQMFKRVHZHM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  259 nM (pChEMBL 6.586999893188477)
Descriptors: MW 359.43, ALogP 4.26, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): COc1ccc(Cc2ccc(NC(N)=O)cc2)cc1-c1cccc(Cl)c1
InChIKey: RJJLUTWHJUDZFP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Allosteric modulation of recombinant human PDE4D expressed in HEK293 cells by cAMP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.85, ALogP 5.1, HBA 2, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-LERDGGEFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCN(C(C)C)C2.O=C(O)C(F)(F)F
InChIKey: QQSIREXPSMTSOT-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 > 67525 nM (pChEMBL 4.171000003814697)
Descriptors: MW 385.56, ALogP 5.14, HBA 5, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1
InChIKey: QDLBLDZETHQMGC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.89, ALogP 3.77, HBA 4, HBD 0, PSA 63.47, QED 0.79
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(=O)C(C)C3)cc2)cc1
InChIKey: GVXHYDSMFXCUHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators mGlu3 Galpha15 Calcium Potency).   (Class of assay: confirmatory) 
Measurement: IC50  8951.08 nM (pChEMBL 5.047999858856201)
Descriptors: MW 347.41, ALogP 3.15, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: QCWLDTOMDUPDSX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.89, ALogP 5.41, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cs1
InChIKey: VYQMFMMKDYFTRR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.59, ALogP 4.36, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: HXECTXYQHLRECE-ZIZQKJAQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 719.9, ALogP 5.05, HBA 8, HBD 2, PSA 142.55, QED 0.31
Compound (SMILES): CN1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21
InChIKey: RUZRMCDDRQBRDU-RRGOUWDNSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 17970 nM (pChEMBL 4.75)
Descriptors: MW 419.53, ALogP 2.28, HBA 5, HBD 2, PSA 74.57, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)[C@H]2N[C@H]3c4ccc(/C=C/c5ccccc5)c(=O)n4C[C@H]3[C@@H]2CO)c1
InChIKey: HTVAWTTYPCWQRH-YDPBOINKSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 16180 nM (pChEMBL 4.789999961853027)
Descriptors: MW 471.56, ALogP 2.59, HBA 6, HBD 3, PSA 92.59, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CN2C3CCCC2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1
InChIKey: OHGNYEANIDSCBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of the CXCR6 receptor using a CCR6 receptor luminescent beta-arrestin counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 497.59, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.55
Compound (SMILES): Clc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: BKIADVTXDHPVSM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.92, ALogP 6.62, HBA 4, HBD 1, PSA 50.7, QED 0.35
Compound (SMILES): CC(N)C(=O)NC(C(=O)NC(C)C(=O)Nc1cccc2ccccc12)C(C)C
InChIKey: NUXOKPCTWFCPBI-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 384.48, ALogP 1.77, HBA 4, HBD 4, PSA 113.32, QED 0.58
Compound (SMILES): Cc1cc(Br)cn2c(Cc3cccc(F)c3)c(-c3ccco3)nc12
InChIKey: PNXALFFESWHVFX-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 = 7364 nM (pChEMBL 5.130000114440918)
Descriptors: MW 385.24, ALogP 5.4, HBA 3, HBD 0, PSA 30.44, QED 0.47