lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: MDODOPYZNCQUIH-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  6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 393.53, ALogP 4.43, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): Cc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1
InChIKey: BBVNTTZIOTWDSV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Binding affinity to human SMO (181 to 787 residues) expressed in human HEK293 cells assessed as radioactivity incubated for 2 hrs in presence of H3-labeled smo antagonist by ligand-displacement assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 436.97, ALogP 2.5, HBA 6, HBD 0, PSA 83.47, QED 0.72
Compound (SMILES): CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: NS5B RNA Polymerase Assay: NS5B RNA polymerase reactions for IC50 determination were performed in 96-well microtiter plates in 20 μL reactions containing assay buffer (50 mM Na+ HEPES, 1 mM MgCl2, 0.75 mM MnCl2, 2 mM DTT, pH 7.5), 1 U/μL SUPERase. In (Life Technologies), 20 ng/μL IRES RNA template, 1 μM each ATP, CTP, GTP, and UTP (Life Technologies) including [α-32P]-CTP at a final specific activity of 50 Ci/mmol (PerkinElmer), test compounds in 10-point half-log dilution series, and NS5B polymerase. Reactions were incubated at 27° C. for 60 minutes and terminated by dilution to 100 μL in 1× stop solution (final concentrations 144 mM Na+ citrate, 1.44 M NaCl, 10 mM EDTA, pH 7.0). 80 μL stopped samples were applied by vacuum to nylon membrane filtermats (PerkinElmer), washed 4× in 60 mM Na+ citrate, 600 mM NaCl (pH 7.0), rinsed sequentially in H2O and EtOH, dried, and counted in a MicroBeta2 counter with scintillation cassette (PerkinElmer).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): Cl.O=C(NC1CCC1)c1ccc(C#CC2CC2)cn1
InChIKey: XYHLGCTXHKWFGL-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 > 67540 nM (pChEMBL 4.170000076293945)
Descriptors: MW 240.31, ALogP 2.13, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIKey: SDXDXENAFAXVMX-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 279.49, ALogP 5.01, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: QOUFOUKZPOFDSA-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  19800 nM (pChEMBL 4.703000068664551)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2CC1CCCC1
InChIKey: HYFNOMSTZBWCAG-UVMVBKAHSA-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.56, ALogP 3.35, HBA 6, HBD 1, PSA 71.77, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: GYQSILBPRNOVKR-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  42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 414.38, ALogP 5.22, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CCCCC1(O)CCCN(C(=O)c2ccc(C#Cc3ccc(OC)cc3)cc2)C1
InChIKey: YHEIJTMOCCIKQN-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  2920.15 nM (pChEMBL 5.534999847412109)
Descriptors: MW 391.51, ALogP 4.25, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CN(C)c1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: RZCCSOPSHBQRBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.3, ALogP 3.43, HBA 4, HBD 0, PSA 53.06, QED 0.71
Compound (SMILES): CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@@H]21
InChIKey: CNKJVVMJWSTYMR-QMOBXOPCSA-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 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 622.7, ALogP 6.22, HBA 5, HBD 3, PSA 109, QED 0.23
Compound (SMILES): CN(C)c1cc(NC(=O)c2ccccc2F)ncn1
InChIKey: FJVCOGVCBQRECB-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): CCCCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1
InChIKey: BYZVOEPHDKKTMB-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  201 nM (pChEMBL 6.697000026702881)
Descriptors: MW 393.53, ALogP 3.72, HBA 5, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CN1CCN(C)/C(=N/c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)C1
InChIKey: DCAMTBFFNOHDAW-DYTRJAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 90 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 2.75, HBA 5, HBD 1, PSA 91.08, QED 0.66
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Br)cc1[N+](=O)[O-]
InChIKey: KPJKWKUDBQQILH-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  22350 nM (pChEMBL 4.651000022888184)
Descriptors: MW 297.06, ALogP 1.79, HBA 4, HBD 0, PSA 80.52, QED 0.47
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: CAOSCCRYLYQBES-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 352.35, ALogP 1.57, HBA 5, HBD 3, PSA 108.63, QED 0.65
Compound (SMILES): O=C(NCc1ccccn1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1N2CC1CC1
InChIKey: PXBRKQJFGKGCEB-YDQUQSOGSA-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 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 496.61, ALogP 3.1, HBA 6, HBD 2, PSA 87.46, QED 0.5
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCCC(NC2CCCCC2)C1
InChIKey: RFCQQTRYBSIKEB-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  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 396.33, ALogP 3.52, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(Br)o1
InChIKey: BDLYTTNBLYVXKK-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 351.2, ALogP 3.07, HBA 5, HBD 1, PSA 71.26, QED 0.92
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C1
InChIKey: JOYRSQQCLWAALH-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  185 nM (pChEMBL 6.732999801635742)
Descriptors: MW 382.3, ALogP 3.13, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCOCC2)CC1
InChIKey: AEJRXZAXGRDVEN-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  621 nM (pChEMBL 6.206999778747559)
Descriptors: MW 398.3, ALogP 2.37, HBA 6, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H]1C
InChIKey: FCICMSAWARGRSK-VCBZYWHSSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.52, ALogP 3.32, HBA 5, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@H]23)cc1
InChIKey: PXGCQOQEEDCUOW-AKFKNWHVSA-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 = 19660 nM (pChEMBL 4.710000038146973)
Descriptors: MW 417.51, ALogP 2.29, HBA 4, HBD 1, PSA 73.74, QED 0.78
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O.Cl
InChIKey: ZDRBJJNXJOSCLR-NZXABURVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.37, ALogP -4.33, HBA 10, HBD 9, PSA 218.81, QED 0.17
Compound (SMILES): O=C(O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: JJSWLBZAYHLUNB-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  5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 382.3, ALogP 3.43, HBA 4, HBD 2, PSA 65.46, QED 0.84
Compound (SMILES): CC(C)CC(=O)C1C(=O)c2ccccc2C1=O
InChIKey: PVWMAOPFDINGAY-UHFFFAOYSA-N
Target: ADP/ATP translocase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05141
Assay: Inhibition of ANT2 in human HeLa cells assessed as growth inhibition incubated for 5 days by crystal violet staining based assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.26, ALogP 2.3, HBA 3, HBD 0, PSA 51.21, QED 0.75
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2ccnc(C(F)(F)F)c2)cc1
InChIKey: PXQNHGBUVHKIMI-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 462.52, ALogP 7.27, HBA 4, HBD 1, PSA 50.7, QED 0.33
Compound (SMILES): O=C(O)CCCC(=O)OCCCc1cc2ccccc2c(=O)o1
InChIKey: KKTQOLGMKUITJZ-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.33, ALogP 2.52, HBA 5, HBD 1, PSA 93.81, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(N2CC3CCCCN3C2c2cccc(OC)c2O)cc1
InChIKey: RYOFLBSHVDGRGD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.49, ALogP 3.95, HBA 6, HBD 1, PSA 62.24, QED 0.77
Compound (SMILES): Nc1nc2ccc(Cl)cc2cc1C(=O)NCc1ccccc1Br
InChIKey: OLGKZNGMUYFEID-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 = 7351 nM (pChEMBL 5.130000114440918)
Descriptors: MW 390.67, ALogP 4.16, HBA 3, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1
InChIKey: UZTAIVYOAUVHIK-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  157 nM (pChEMBL 6.803999900817871)
Descriptors: MW 384.36, ALogP 5.21, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: WDLPDTHFFBNPGK-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 THP1 cells with SAR compounds, set1.   (Class of assay: confirmatory) 
Measurement: EC50  3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.85, ALogP 3.65, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Cc1cc(C)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1
InChIKey: YTLMIHBTPWTPEV-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 > 85413 nM (pChEMBL 4.067999839782715)
Descriptors: MW 275.3, ALogP 1.63, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): CC(=O)c1cccc(NCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1
InChIKey: PKFXDMMSSQUEBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: PubChem BioAssay. Discovery of Novel Antagonists of Muscarinic Receptor M5: Counterscreen against RAT M5.   (Class of assay: confirmatory) 
Measurement: IC50  7110 nM (pChEMBL 5.1479997634887695)
Descriptors: MW 378.43, ALogP 3.72, HBA 6, HBD 1, PSA 88.33, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)C1CC1
InChIKey: XRNXKLUDKJKPSM-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  5210 nM (pChEMBL 5.2829999923706055)
Descriptors: MW 393.49, ALogP 2.18, HBA 6, HBD 1, PSA 88.6, QED 0.84
Compound (SMILES): COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2Cl)cc(OC)c1OC
InChIKey: SSPYAPRDKNCABY-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 502.01, ALogP 4.12, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): CC(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: XSCBAUNBSITGFU-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  1000 nM (pChEMBL 6)
Descriptors: MW 431.96, ALogP 5.05, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN=[N+]=[N-]
InChIKey: MWWPHJMXSSKQGA-ZDUSSCGKSA-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 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.33, ALogP 2.07, HBA 4, HBD 2, PSA 119.95, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2csc(NC(=O)C3CC3)n2)cc1
InChIKey: DLGMHSCZZUFASS-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  2320 nM (pChEMBL 5.635000228881836)
Descriptors: MW 379.51, ALogP 3.19, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): COc1ccc(OC)c(Nc2nc(NCCCO)c3ccccc3n2)c1.Cl
InChIKey: IUGSZXMLAKNZSV-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 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 354.41, ALogP 3.18, HBA 7, HBD 3, PSA 88.53, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1N2C(=O)C1CCC1
InChIKey: RYCMYVQDTJVJFE-ILVKXSIYSA-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 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 448.52, ALogP 2.48, HBA 6, HBD 1, PSA 88.84, QED 0.71
Compound (SMILES): Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)n(Cc3ccco3)c(=O)c2c1C
InChIKey: OAJMFGDHCKSVCO-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 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 442.52, ALogP 4.1, HBA 9, HBD 2, PSA 105.56, QED 0.2
Compound (SMILES): Oc1ccc(Cc2ccccc2O)cc1
InChIKey: LVLNPXCISNPHLE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1000000 nM (pChEMBL 3)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: HWAGBYPJVVDBLJ-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 = 15561 nM (pChEMBL 4.809999942779541)
Descriptors: MW 585.78, ALogP 5.97, HBA 10, HBD 2, PSA 113.94, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)O)cc1-n1c(C)ccc1C
InChIKey: ALKSDHRUSDCLSX-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  7600 nM (pChEMBL 5.11899995803833)
Descriptors: MW 229.28, ALogP 3.1, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): COc1ccc(COc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIKey: IGTMITRCOUEFCQ-QGZVFWFLSA-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  6840 nM (pChEMBL 5.164999961853027)
Descriptors: MW 355.43, ALogP 3.12, HBA 4, HBD 1, PSA 59, QED 0.86
Compound (SMILES): CCc1ccc(-c2csc3ncn(CC)c(=O)c23)cc1
InChIKey: YIWTWHWBWIVRHO-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 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 284.38, ALogP 3.71, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCC(=O)N1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21
InChIKey: QCUTVKLKCVWROJ-NKADTIOMSA-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 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.48, ALogP 2.09, HBA 6, HBD 1, PSA 88.84, QED 0.75
Compound (SMILES): Cc1cnc(-c2ccccc2C2CC2)nc1NCc1ccc(-c2cccnc2)cc1
InChIKey: YTFBNZNGGYGAQN-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.51, ALogP 6, HBA 4, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)cc(N(C)C)n1
InChIKey: NHXUTYHYFMCOIM-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 256.31, ALogP 2.1, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC(C)Nc1cc(NC(=O)c2ccccc2)ncn1
InChIKey: RZUMSEAUPXVHDG-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 256.31, ALogP 2.55, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1cc(NCc2ccc(-c3cccnc3)cc2)nc(-c2ccccc2C(C)C)n1
InChIKey: FMCHYHKVOLQMJU-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.52, ALogP 6.25, HBA 4, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCCC1
InChIKey: WTBVKPJJFLIFKR-UKYPWABBSA-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 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.59, ALogP 2.84, HBA 5, HBD 2, PSA 91.64, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCCN(C)C1.O=C(O)C(F)(F)F
InChIKey: GEVNPTHXCRYBLD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor.   (Class of assay: confirmatory) 
Measurement: IC50  1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 387.48, ALogP 3.21, HBA 6, HBD 1, PSA 76.83, QED 0.79
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)O)nc1NCc1ccc(-c2cccnc2)cc1
InChIKey: QLBWMPQPUPKMIH-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.49, ALogP 5.18, HBA 5, HBD 2, PSA 70.93, QED 0.47
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N(C)C2CCCCC2)CC1
InChIKey: HGYWYIFRODIYFX-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  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 410.36, ALogP 3.86, HBA 5, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): C[C@@H]1C=CCCO[C@]12C(=O)N(Cc1ccccc1C(F)(F)F)c1ccccc12
InChIKey: NRWDABOGMCVEIQ-QVKFZJNVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.4, ALogP 5.06, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(C1CCN(c2ccccn2)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: SQJJBIUVTQSIJX-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  28300 nM (pChEMBL 4.547999858856201)
Descriptors: MW 369.9, ALogP 4.39, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): CCOc1cc(CNC2CCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: OSEJUGURMRTCEA-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 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.86, ALogP 5.1, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIKey: PNCPYILNMDWPEY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 495.54, ALogP 3.07, HBA 6, HBD 3, PSA 97.05, QED 0.37
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)CC2.O=C(O)C(F)(F)F
InChIKey: DFGKZIBIXYJPFV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 = 16865 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.56, ALogP 4.79, HBA 5, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIKey: QIZMCSBSMVZTDR-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  35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 454.8, ALogP 4.1, HBA 5, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): CS(=O)(=O)N(CC(=O)NC1CCCCC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: IYPNIKKJMMNVHN-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 412.86, ALogP 3.57, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2cnccn2)CC1
InChIKey: LLCXQBXMQPAQFY-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.55, ALogP 4.69, HBA 6, HBD 1, PSA 66.83, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(N2CCCCC2)ncn1
InChIKey: SEFFKGHHOVASNL-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 312.37, ALogP 2.73, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1cc(C(F)(F)F)ccc1Cl
InChIKey: SHAVSJAEBQGMGI-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 432.85, ALogP 3.71, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O
InChIKey: KPFAJJQFWRHIQI-FMALNZMYSA-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 654.82, ALogP 6.3, HBA 6, HBD 3, PSA 120.44, QED 0.32
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIKey: BTXWCRCKZYCRKL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.43, ALogP 4.89, HBA 5, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: NCKFBOZFTMGCTG-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  1840 nM (pChEMBL 5.735000133514404)
Descriptors: MW 394.86, ALogP 5.24, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: SOPJQJLWSNJZCY-LYBHJNIJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.43, ALogP 2.57, HBA 8, HBD 0, PSA 108.17, QED 0.36
Compound (SMILES): Cc1ccc(OCc2nnc(SC/C=C/c3ccccc3)n2Cc2ccco2)cc1
InChIKey: VPJWEJDVRAHKAH-RMKNXTFCSA-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 > 69562 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 417.53, ALogP 5.61, HBA 6, HBD 0, PSA 53.08, QED 0.33
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC2CCCC2)c1
InChIKey: OSHQVSLMUWSXQS-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  161 nM (pChEMBL 6.793000221252441)
Descriptors: MW 366.46, ALogP 4.86, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): O=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCN(c2ncnc3ccsc23)CC1
InChIKey: ZLXNHWLZICQZPT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.91, ALogP 4.51, HBA 7, HBD 0, PSA 67.15, QED 0.42
Compound (SMILES): Cc1ccc(N(CC2CC2)C(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIKey: ULGALKCGYKUWBQ-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  2225 nM (pChEMBL 5.6529998779296875)
Descriptors: MW 363.5, ALogP 4.46, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1cc2cc(C#Cc3ccc(C(=O)N4CCCC(CO)C4)cc3)ccc2o1
InChIKey: GHGGDVATHIBFBL-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  3909.84 nM (pChEMBL 5.4079999923706055)
Descriptors: MW 373.45, ALogP 3.99, HBA 3, HBD 1, PSA 53.68, QED 0.69
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1
InChIKey: IVVFZHFOUMROQR-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  4250 nM (pChEMBL 5.372000217437744)
Descriptors: MW 367.5, ALogP 3.19, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC
InChIKey: BZSNUGWDIOXXKE-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 481.59, ALogP 3.77, HBA 6, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NCc2csc(C)n2)cc1OC1CCN(C(C)C)CC1
InChIKey: FWNNFDXOWQESMM-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor.   (Class of assay: confirmatory) 
Measurement: IC50  6180 nM (pChEMBL 5.209000110626221)
Descriptors: MW 403.55, ALogP 3.64, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: MOVCEQJKJVEWQF-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  600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 445.99, ALogP 5.44, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): O=C(C1CCN(c2ncccc2C(F)(F)F)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: UTANDVQTSPOWAV-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  5906 nM (pChEMBL 5.229000091552734)
Descriptors: MW 437.89, ALogP 5.41, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIKey: VSWBSWWIRNCQIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 285.77, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CC(C)c1ccccc1-c1nccc(NCc2ccc(-c3cccnc3)cc2)n1
InChIKey: NSGRWBBLHJWXQZ-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.5, ALogP 5.94, HBA 4, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(=O)C3)cc2)cc1
InChIKey: PNVPJXNCXPBUKR-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  2707.92 nM (pChEMBL 5.566999912261963)
Descriptors: MW 333.39, ALogP 2.9, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Clc1ccc2[nH]nnc2c1
InChIKey: PZBQVZFITSVHAW-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 8700000 nM (pChEMBL 2.059999942779541)
Descriptors: MW 153.57, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CC(C)OC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: ZOYZJDSQGLSKMJ-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  398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.38, ALogP 4.3, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): N#Cc1cccnc1N1CCC(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1
InChIKey: WURCVWYBPUUXFA-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  24393 nM (pChEMBL 4.61299991607666)
Descriptors: MW 394.91, ALogP 4.27, HBA 4, HBD 0, PSA 60.23, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCCN1CCOCC1.O=C(O)C(F)(F)F
InChIKey: SZUBWOYNFMHPLO-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor.   (Class of assay: confirmatory) 
Measurement: IC50  6120 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 403.48, ALogP 2.45, HBA 7, HBD 1, PSA 86.06, QED 0.69
Compound (SMILES): CCOc1cc(CNC(C)C)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: NNGQMIJYHKROLP-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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 351.85, ALogP 4.95, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccco1
InChIKey: RJAGHGTWLAORIL-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  3350 nM (pChEMBL 5.474999904632568)
Descriptors: MW 316.31, ALogP 2.25, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1cccc(F)c1.Cl
InChIKey: LWDNUXRJBYAWIP-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 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.89, ALogP 5.49, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): Cc1ccc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)nc1
InChIKey: DHOPLTFGJQVJEA-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  12275 nM (pChEMBL 4.910999774932861)
Descriptors: MW 383.92, ALogP 4.7, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: SBGANYDMSRERBE-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  10 nM (pChEMBL 8)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc3ccccc23)c1
InChIKey: RJGQSIUCNTUAKG-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  3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 396.45, ALogP 5.35, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): COc1cccc(C(=O)Nc2cc(N3CCCCC3)ncn2)c1
InChIKey: GJHDBIDBPCTLCE-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 312.37, ALogP 2.73, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1
InChIKey: AYJRTVVIBJSSKN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 456.57, ALogP 3.95, HBA 8, HBD 0, PSA 98.42, QED 0.53