lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1F.Cl
InChIKey: ANOKGYDFPACLQP-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 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.89, ALogP 5.49, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: UVWLWMYLTMQHCW-AQPNWFMJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490, ALogP 1.87, HBA 8, HBD 2, PSA 101.2, QED 0.64
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1cccs1
InChIKey: BPABEIOEVOPFMS-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 288.38, ALogP 2.78, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C(C)C)c1
InChIKey: BYJDHIBPQCZZKQ-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  740 nM (pChEMBL 6.13100004196167)
Descriptors: MW 388.47, ALogP 5.32, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): COc1ccc(CN2C(=O)C(CC(=O)NCCc3ccccn3)CC(C(=O)N3CCOCC3)=C2C)cc1
InChIKey: WKYHAIFZYKAZHO-UHFFFAOYSA-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 506.6, ALogP 2.32, HBA 6, HBD 1, PSA 101.07, QED 0.56
Compound (SMILES): CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1
InChIKey: OKFYOOFXVBCIIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of NIK (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.89, ALogP 3.12, HBA 7, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccccc1
InChIKey: HWJRIFZDXJKJJN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 184.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: BDNAMYQJRGUUAR-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  31 nM (pChEMBL 7.508999824523926)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): COc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1
InChIKey: GUZWLBYHTVETFN-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 335.32, ALogP 2.91, HBA 5, HBD 0, PSA 76.82, QED 0.67
Compound (SMILES): CC(C)(C)Nc1cc(NC(=O)c2ccccc2)ncn1
InChIKey: AMSIBMLVPJEARM-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 270.34, ALogP 2.94, HBA 4, HBD 2, PSA 66.91, QED 0.9
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1
InChIKey: GZLNOSRHZLTDMT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human U87MG cells assessed as decrease in 2-HG levels
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 484.58, ALogP 5.32, HBA 4, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(c(NCc3ccc(-c4cccnc4)cc3)n1)CNC2
InChIKey: SAZGHJZILRCDKD-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.55, ALogP 5.54, HBA 5, HBD 2, PSA 62.73, QED 0.43
Compound (SMILES): CCOc1cc(CNC2CCCC2)ccc1OCc1ccc(F)cc1.Cl
InChIKey: XSNUAFCWLGSTLF-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 343.44, ALogP 4.84, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCc2nc(C)cs2)cc1OC1CCN(C(C)C)CC1
InChIKey: XRYBAVMFQNARJM-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.55, ALogP 3.64, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: ORGCMGRUUGCKJF-NXRFZHLESA-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 643.77, ALogP 5, HBA 7, HBD 2, PSA 108.41, QED 0.42
Compound (SMILES): CC1CCN(c2cc(NC(=O)c3ccccc3)ncn2)CC1
InChIKey: QUWAUKDDNKSIJN-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 296.37, ALogP 2.97, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)c1
InChIKey: KCZVRYSHVOQAAB-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 331.38, ALogP 3.89, HBA 3, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CN(C)C1
InChIKey: ZMGNRGJAEXQFIN-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 = 14880 nM (pChEMBL 4.829999923706055)
Descriptors: MW 407.51, ALogP 2.92, HBA 5, HBD 2, PSA 60.96, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)O3)cc1
InChIKey: QVHOUQFQIBTSDR-VUYBWUDLSA-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): CC(C)(C)OC(=O)N1CCN(c2cc(NC(=O)c3ccccc3)ncn2)CC1
InChIKey: OJHTZMGLYXZHIH-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 383.45, ALogP 2.79, HBA 6, HBD 1, PSA 87.66, QED 0.88
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1
InChIKey: RARYDGLIONLLKZ-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  134 nM (pChEMBL 6.873000144958496)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COc1cccc(CN2CC(C(=O)NCCc3cn4cccnc4n3)CCC2=O)c1
InChIKey: GNHDKPBYINSOFW-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 23916 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.47, ALogP 1.84, HBA 6, HBD 1, PSA 88.83, QED 0.65
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl.O
InChIKey: CXWQXGNFZLHLHQ-DPFCLETOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIKey: FOAKVRJLGKKMDS-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.43, ALogP 3.01, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): c1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1
InChIKey: YKFITDVTDUOHEH-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 > 85324 nM (pChEMBL 4.068999767303467)
Descriptors: MW 482.57, ALogP 4.36, HBA 9, HBD 2, PSA 96.78, QED 0.38
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CN(C(C)C)C2.O=C(O)C(F)(F)F
InChIKey: MKBWQENZQMJQRP-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 > 43801 nM (pChEMBL 4.359000205993652)
Descriptors: MW 357.5, ALogP 4.71, HBA 5, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C
InChIKey: SFMBZXLPYFCTAU-RMDVGAJOSA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.5, ALogP 1.62, HBA 5, HBD 1, PSA 82.85, QED 0.81
Compound (SMILES): CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1
InChIKey: XRADVZUPMFTAIH-HFJQGTKSSA-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 = 45072 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495.53, ALogP 2.57, HBA 7, HBD 2, PSA 115.43, QED 0.66
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cccs1
InChIKey: FMKAYIUNMIHSEK-CXUHLZMHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccoc2)c1)c1ccccc1
InChIKey: OIJXXTCZWOBPGR-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  799 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 306.32, ALogP 3.78, HBA 3, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(Cl)c1
InChIKey: MVESHDQZRAXEOZ-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.75, ALogP 3.59, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)C1CCC1
InChIKey: BCRQMBMBOHVFAZ-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  3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 407.52, ALogP 2.57, HBA 6, HBD 1, PSA 88.6, QED 0.82
Compound (SMILES): CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2
InChIKey: WJXMRNFMFUKLHD-JCTONOIOSA-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 500.64, ALogP 3.69, HBA 5, HBD 3, PSA 109, QED 0.53
Compound (SMILES): C/C(=C\c1ccccc1)[N+](=O)[O-]
InChIKey: WGSVFWFSJDAYBM-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 163.18, ALogP 2.32, HBA 2, HBD 0, PSA 43.14, QED 0.5
Compound (SMILES): CCCCC(=O)[O-].[K+]
InChIKey: OPCDHYPGIGFJGH-UHFFFAOYSA-M
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: B2GV46
Assay: Agonist activity at rat GPR41 expressed in Saccharomyces cerevisiae MMY22 co-expressing chimeric Gpa1/Galpha0 by induction of FUSl-lacZ and FUS1-HIS3 reporter gene induction based pheromone response pathway coupled assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 140.22
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: WFROKHSKVZFPCO-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  800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 444.41, ALogP 5.49, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)C3CCC3)n2)cc1
InChIKey: BIOZKKCDIWLLGU-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  1360 nM (pChEMBL 5.866000175476074)
Descriptors: MW 365.48, ALogP 2.8, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2CC1CCCCC1
InChIKey: PIAGLHCUEXQJEW-RBZQAINGSA-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 408.52, ALogP 4.2, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCC2)c1
InChIKey: XEIBWMNIHZTHAS-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  238 nM (pChEMBL 6.623000144958496)
Descriptors: MW 338.41, ALogP 4.08, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): C=CCN1C(=O)[C@@H](CC(=O)N2CCSCC2)[C@]2(C(=O)OC)CCCCC=C12
InChIKey: YNXKXWXNLSKNND-FOIQADDNSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 392.52, ALogP 2.21, HBA 5, HBD 0, PSA 66.92, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(C)=O)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: BOZWSLSLVQFFIA-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  628 nM (pChEMBL 6.202000141143799)
Descriptors: MW 374.49, ALogP 2.72, HBA 6, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: TVAWQSKFASLTAO-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  320 nM (pChEMBL 6.494999885559082)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2cccc(C#N)c2)ncn1
InChIKey: VKINFXFXNBENKX-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 295.35, ALogP 2.45, HBA 5, HBD 1, PSA 81.91, QED 0.92
Compound (SMILES): COc1ccccc1NC(=O)CN1C2CCCC1CC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: CTHJPSUBSCTMHA-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): COC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(Cc3ccccc3C(F)(F)F)n2c1
InChIKey: DRXRYUIMEUMWAY-UHFFFAOYSA-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 470.45, ALogP 5.41, HBA 6, HBD 0, PSA 62.06, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(c2nc3ccccc3n2CC2CC2)CC1
InChIKey: IVQVSICGEXJWRU-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  19381 nM (pChEMBL 4.7129998207092285)
Descriptors: MW 346.48, ALogP 4.08, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): CCCCCCCCN1C(=O)[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)C)O[C@@H]2C1CC1
InChIKey: HMUQJRZTGCHCFQ-ZTDRBNPFSA-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 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 612.81, ALogP 5.8, HBA 7, HBD 1, PSA 103.4, QED 0.19
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CN(c2cccnc2)C1
InChIKey: JGXLDSUKBYSMGK-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 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 373.5, ALogP 4.52, HBA 5, HBD 1, PSA 53.94, QED 0.69
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(N3CCCCC3)ncn2)c1
InChIKey: ONPOEUSDVIMQKS-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 342.4, ALogP 2.74, HBA 6, HBD 1, PSA 76.58, QED 0.9
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1
InChIKey: PCXCQYBQFBEPSZ-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  1018 nM (pChEMBL 5.992000102996826)
Descriptors: MW 383.92, ALogP 4.81, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): COc1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: SKHJXKHKCQDSOX-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 268.34, ALogP 3.88, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: KVWWTCSJLGHLRM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774A.1 cells assessed as reduction in IL-1beta level incubated for 30 mins in presence of ATP by ELISA method
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 368.84, ALogP 1.97, HBA 4, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): CCCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1
InChIKey: UFEYHZJLSAXWGX-CTSPTHAJSA-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 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 484.6, ALogP 3.1, HBA 6, HBD 2, PSA 87.46, QED 0.51
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccncc2)c1)c1ccccc1
InChIKey: RQYZNIPNXLUSAR-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  249 nM (pChEMBL 6.604000091552734)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC2CCCCC2)c1
InChIKey: JPTRKTMHROTNER-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  1920 nM (pChEMBL 5.7170000076293945)
Descriptors: MW 380.49, ALogP 5.25, HBA 3, HBD 2, PSA 67.43, QED 0.69
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-SPEDKVCISA-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 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 450.54, ALogP 1.96, HBA 6, HBD 1, PSA 95.86, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIKey: LIOLIMKSCNQPLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 412.43, ALogP 3.43, HBA 6, HBD 1, PSA 85.07, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccc(Cl)c(C(=O)O)c1
InChIKey: FJJBXYXORIQWLQ-WSMIJMPASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.89, ALogP 5.44, HBA 7, HBD 1, PSA 126.25, QED 0.29
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2)c(F)c1
InChIKey: ZVXXWAPHZWFRLU-GOSISDBHSA-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  4294.68 nM (pChEMBL 5.367000102996826)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCC(C)Nc1cc(NC(=O)c2ccccc2)ncn1.O=CO
InChIKey: ZWVWYZTWOVVVQR-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 270.34, ALogP 2.94, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): CCOc1cc(CNC2CCCCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: POOFGLSZHOAORS-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 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 391.91, ALogP 5.88, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: MXGAKTKGEOCUSX-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  8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C(C)C)ccc1F
InChIKey: MJIIDESAXYMCEX-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  109 nM (pChEMBL 6.9629998207092285)
Descriptors: MW 406.46, ALogP 5.46, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): O=C(Nc1cccc(Cl)c1)[C@H]1CCc2ccccc2N1S(=O)(=O)c1cccs1
InChIKey: PZIROBDOXXNIAX-GOSISDBHSA-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  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.95, ALogP 4.55, HBA 4, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CN(C)c1ccc(C=O)cc1
InChIKey: BGNGWHSBYQYVRX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Mixed inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 149.19, ALogP 1.57, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)c1
InChIKey: QVDJTEHMKDLCFJ-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  13614 nM (pChEMBL 4.866000175476074)
Descriptors: MW 383.92, ALogP 4.7, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: PZZKJZYWFMWDJO-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  1740 nM (pChEMBL 5.758999824523926)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): C=C1Nc2cc(-c3ccc(Cl)cc3)nn2C(NCCN(C)C)=C1C
InChIKey: HYXCHUSYVQQMBQ-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_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 343.86, ALogP 3.48, HBA 5, HBD 2, PSA 45.12, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: QVADGDGGPKULIY-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  64 nM (pChEMBL 7.193999767303467)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1CCC
InChIKey: HWNJZFGSXCBBJP-KEIPIJCRSA-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 = 14750 nM (pChEMBL 4.829999923706055)
Descriptors: MW 435.57, ALogP 2.92, HBA 5, HBD 2, PSA 74.57, QED 0.67
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cs1
InChIKey: HKLIXFAAFXUXAJ-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  1080 nM (pChEMBL 5.9670000076293945)
Descriptors: MW 339.44, ALogP 2.41, HBA 5, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1
InChIKey: XXYGTCZJJLTAGH-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine activity (unknown origin) expressed in human HT1080 cells assessed as suppression of Wnt3A-mediated super top flash activity by STF luciferase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.45, ALogP 3.79, HBA 6, HBD 1, PSA 93.55, QED 0.55
Compound (SMILES): CC(C)c1ccccc1-c1ncc(N)c(NCc2ccc(-c3cccnc3)cc2)n1
InChIKey: SZMHCJBFPGPDTJ-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.51, ALogP 5.52, HBA 5, HBD 2, PSA 76.72, QED 0.45
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cn1)N(c1ccccc1Cl)S(C)(=O)=O
InChIKey: VIHLNRVJUSSLDL-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  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.28, ALogP 3.18, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): COCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1
InChIKey: XMUOPSKEXGVNOG-ZTDKDPLASA-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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 493.56, ALogP 1.01, HBA 7, HBD 1, PSA 101.31, QED 0.64
Compound (SMILES): O=C(NCC1CC1)c1ccc(-n2ccnc2)c2ccoc12
InChIKey: OPEOHXROXHXDOL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.32, ALogP 2.76, HBA 4, HBD 1, PSA 60.06, QED 0.8
Compound (SMILES): COc1ccc(CN2C(=O)C(O)(c3ccc(F)nc3)c3cc(OC(F)(F)F)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: MGOZGPIZPHWPTO-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  2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.37, ALogP 3.91, HBA 5, HBD 1, PSA 71.89, QED 0.47
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-MFEFFIJZSA-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 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 472.56, ALogP 3.18, HBA 5, HBD 3, PSA 94.14, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)c1
InChIKey: ZUSOJHCYWNWOHQ-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  145 nM (pChEMBL 6.839000225067139)
Descriptors: MW 373.46, ALogP 4.57, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)ccc1C
InChIKey: KUCNTTWMSZKVRI-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  34550 nM (pChEMBL 4.461999893188477)
Descriptors: MW 229.28, ALogP 3.1, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: VVMLJOLDPBRLSP-VUYBWUDLSA-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 736.35, ALogP 5.57, HBA 8, HBD 2, PSA 142.55, QED 0.29
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2sccc2n1
InChIKey: NNCIGEGVIIXSMD-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.58, ALogP 7.16, HBA 5, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](O)[C@H](N)CCCCCCCCl
InChIKey: QYOGCHNVZHLFTR-RYWAYVEBSA-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 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 615.17, ALogP 1.12, HBA 8, HBD 7, PSA 202.52, QED 0.08
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2ccccc2)nc(C)n1
InChIKey: KHNANIUNOIDHDH-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 2.88, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C
InChIKey: OTCOGNWSMBTRMR-MCFFVMPBSA-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 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 445.56, ALogP 2.78, HBA 5, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIKey: XTKLTGBKIDQGQL-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 433.43, ALogP 4.26, HBA 5, HBD 1, PSA 67.59, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(C)Cc2ccccn2)cc1OC1CCN(C(C)C)CC1
InChIKey: FHLVOZBERTUZSC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.55, ALogP 3.7, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): COC(=O)c1cc(Cl)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: GRLXORJUIODJLW-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  39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 351.88, ALogP 3.41, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: MJHSXWOXAAZWCR-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 355.86, ALogP 3.23, HBA 5, HBD 1, PSA 59, QED 0.76
Compound (SMILES): CC(=NNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1cccc2ccccc12
InChIKey: GXYKUBCLNXLDAO-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 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 533.7, ALogP 7.02, HBA 6, HBD 1, PSA 72.17, QED 0.14
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1
InChIKey: XMHAVDSFLHKWTL-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 > 69541 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 581.67, ALogP 6.68, HBA 7, HBD 2, PSA 98.14, QED 0.19
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: AVZCPICCWKMZDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIKey: KPPKYWUAWCXMEB-UHFFFAOYSA-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 446.45, ALogP 4.58, HBA 3, HBD 1, PSA 52.23, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIKey: ZJPNYXNTBPZTJA-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  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.83, ALogP 2.02, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Clc1ccc2c(Nc3ccc4c(c3)OCO4)ccnc2c1
InChIKey: UWSPBYIZLDIQHB-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  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 298.73, ALogP 4.36, HBA 4, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): O=C(O)CCNc1ncnc2ccccc12
InChIKey: PQPGVNNBHZWUBV-UHFFFAOYSA-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 217.23, ALogP 1.52, HBA 4, HBD 2, PSA 75.11, QED 0.81
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: KOSHTGRKUOOEJW-YXFZHOHLSA-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 = 30910 nM (pChEMBL 4.510000228881836)
Descriptors: MW 429.55, ALogP 3.66, HBA 4, HBD 1, PSA 73.2, QED 0.69