lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O
InChIKey: GSNGPFZAWBRIIH-GJCOONBOSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4820 nM (pChEMBL 5.316999912261963)
Descriptors: MW 591.8, ALogP 3.67, HBA 5, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
InChIKey: AQIVCURBYYRGPO-VXLYETTFSA-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 407.42, ALogP 0.82, HBA 10, HBD 2, PSA 145.45, QED 0.28
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: GYIFPKLQJLDTDK-LMOVPXPDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  28 nM (pChEMBL 7.552999973297119)
Descriptors: MW 554.43, ALogP 4.54, HBA 4, HBD 2, PSA 70.13, QED 0.36
Compound (SMILES): C#Cc1ccc([C@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: DHDIJYKXAABNNJ-PWUYWRBVSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  20700 nM (pChEMBL 4.684000015258789)
Descriptors: MW 493.56, ALogP 4.28, HBA 5, HBD 3, PSA 96.47, QED 0.32
Compound (SMILES): COc1ccc(OCCNC(=O)C2(C)CCN2Cc2ccc3ccccc3c2)cc1
InChIKey: DGINFDBYVSIEMX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  9797 nM (pChEMBL 5.008999824523926)
Descriptors: MW 404.51, ALogP 4.01, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): O=C1CC(Nc2ccc([N+](=O)[O-])cc2)=NN1c1c(Cl)cc(Cl)cc1Cl
InChIKey: NTDRZJLMIOFNLK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 399.62, ALogP 4.72, HBA 5, HBD 1, PSA 87.84, QED 0.6
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1cccc(Cl)c1
InChIKey: SSNAGGUGTVQNJJ-ZHACJKMWSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 373.84, ALogP 4.66, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: FDOKQVZAJATZRG-SGWCAAJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.48, ALogP 2.47, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccs1
InChIKey: ZMMOBGPTOLXOEW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1c(N/N=C2\CCCc3ccccc32)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: QLWZDPJKVKXHBD-ZXVVBBHZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2909.48 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.49, ALogP 2.77, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): C(=N\Nc1cc(N2CCCCCC2)nc(N2CCCCCC2)n1)\c1ccccc1
InChIKey: DZLCPDKSRYZORF-CLCOLTQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 392.55, ALogP 4.68, HBA 6, HBD 1, PSA 56.65, QED 0.59
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)c2ccoc12
InChIKey: OMJITYJEKIYXBE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.35, ALogP 4.7, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): OCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(Cl)cc21
InChIKey: GLVWXUSKTSISSX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5048 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.42, ALogP 6.33, HBA 6, HBD 1, PSA 54.18, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cccn2C)cc1
InChIKey: CKMPMUXQYKAJKL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35903 nM (pChEMBL 4.445000171661377)
Descriptors: MW 316.36, ALogP 1.55, HBA 5, HBD 1, PSA 69.56, QED 0.79
Compound (SMILES): Cc1cccc(C)c1Cn1c(C)c(C(=O)NCc2ccc([N+](=O)[O-])cc2)sc1=O
InChIKey: SJAHBUJODLZSSS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4480 nM (pChEMBL 5.348999977111816)
Descriptors: MW 411.48, ALogP 3.72, HBA 6, HBD 1, PSA 94.24, QED 0.49
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KNLSVEADBVICIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 359.31, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: OZJXDKULNWMDPR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  54373 nM (pChEMBL 4.264999866485596)
Descriptors: MW 359.33, ALogP 2.23, HBA 7, HBD 1, PSA 92.32, QED 0.79
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CCC2[C@@]1(C)C(C[C@@H]3O)[C@](C)(C(=O)O)CC[C@@H]1O
InChIKey: LRECIABFFPIQSO-INFPVKAQSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  817 nM (pChEMBL 6.0879998207092285)
Descriptors: MW 348.44, ALogP 2.16, HBA 4, HBD 3, PSA 94.83, QED 0.63
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccsc3)sc2c1
InChIKey: ZGEIRFTZEBUQET-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.45, ALogP 4.95, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1
InChIKey: DRXPWQRVAYGNJZ-FYQCMVGJSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3350 nM (pChEMBL 5.474999904632568)
Descriptors: MW 581.71, ALogP 4.53, HBA 6, HBD 4, PSA 132.47, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIKey: BCLMENCYPRHQAM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 294.81, ALogP 4.47, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3sccc3Cl)sc2c1
InChIKey: ZOUCQIJXTVYYSJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 350.9, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)nc2scc(C)n2c1=O
InChIKey: VGNIBPZMGZJDDY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 399.88, ALogP 2.84, HBA 7, HBD 1, PSA 89.77, QED 0.73
Compound (SMILES): COc1ccccc1OCc1nc(-c2ccccc2Cl)no1
InChIKey: BAXUWDSMUWTLCO-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DAXYZVVAVPRWNS-VCHYOVAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 279.3, ALogP 3.31, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): CCCc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: ZOODINRYWCIJBP-BUHFOSPRSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 290.37, ALogP 4.86, HBA 3, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
InChIKey: AQIVCURBYYRGPO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.42, ALogP 0.82, HBA 10, HBD 2, PSA 145.45, QED 0.28
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): COc1ccc(OCCNC(=O)C2(C)CCN2Cc2ccc3ccccc3c2)cc1
InChIKey: DGINFDBYVSIEMX-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  23828 nM (pChEMBL 4.623000144958496)
Descriptors: MW 404.51, ALogP 4.01, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): O=C1CC(Nc2ccc([N+](=O)[O-])cc2)=NN1c1c(Cl)cc(Cl)cc1Cl
InChIKey: NTDRZJLMIOFNLK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 399.62, ALogP 4.72, HBA 5, HBD 1, PSA 87.84, QED 0.6
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: FDOKQVZAJATZRG-SGWCAAJKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 2.47, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccs1
InChIKey: ZMMOBGPTOLXOEW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1c(N/N=C2\CCCc3ccccc32)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: QLWZDPJKVKXHBD-ZXVVBBHZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.49, ALogP 2.77, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): C(=N\Nc1cc(N2CCCCCC2)nc(N2CCCCCC2)n1)\c1ccccc1
InChIKey: DZLCPDKSRYZORF-CLCOLTQESA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 392.55, ALogP 4.68, HBA 6, HBD 1, PSA 56.65, QED 0.59
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KNLSVEADBVICIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 359.31, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccsc3)sc2c1
InChIKey: ZGEIRFTZEBUQET-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.45, ALogP 4.95, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIKey: BCLMENCYPRHQAM-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 294.81, ALogP 4.47, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3sccc3Cl)sc2c1
InChIKey: ZOUCQIJXTVYYSJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 350.9, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COc1ccccc1OCc1nc(-c2ccccc2Cl)no1
InChIKey: BAXUWDSMUWTLCO-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DAXYZVVAVPRWNS-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 279.3, ALogP 3.31, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): CCCc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: ZOODINRYWCIJBP-BUHFOSPRSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 290.37, ALogP 4.86, HBA 3, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
InChIKey: AQIVCURBYYRGPO-VXLYETTFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.42, ALogP 0.82, HBA 10, HBD 2, PSA 145.45, QED 0.28
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: FDOKQVZAJATZRG-SGWCAAJKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.48, ALogP 2.47, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccs1
InChIKey: ZMMOBGPTOLXOEW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1c(N/N=C2\CCCc3ccccc32)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: QLWZDPJKVKXHBD-ZXVVBBHZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.49, ALogP 2.77, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KNLSVEADBVICIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.31, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccsc3)sc2c1
InChIKey: ZGEIRFTZEBUQET-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.45, ALogP 4.95, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3sccc3Cl)sc2c1
InChIKey: ZOUCQIJXTVYYSJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.9, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COc1ccccc1OCc1nc(-c2ccccc2Cl)no1
InChIKey: BAXUWDSMUWTLCO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DAXYZVVAVPRWNS-VCHYOVAHSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 279.3, ALogP 3.31, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
InChIKey: AQIVCURBYYRGPO-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.42, ALogP 0.82, HBA 10, HBD 2, PSA 145.45, QED 0.28
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: FDOKQVZAJATZRG-SGWCAAJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.48, ALogP 2.47, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccs1
InChIKey: ZMMOBGPTOLXOEW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1c(N/N=C2\CCCc3ccccc32)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: QLWZDPJKVKXHBD-ZXVVBBHZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.49, ALogP 2.77, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KNLSVEADBVICIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.31, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccsc3)sc2c1
InChIKey: ZGEIRFTZEBUQET-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.45, ALogP 4.95, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3sccc3Cl)sc2c1
InChIKey: ZOUCQIJXTVYYSJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 350.9, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COc1ccccc1OCc1nc(-c2ccccc2Cl)no1
InChIKey: BAXUWDSMUWTLCO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DAXYZVVAVPRWNS-VCHYOVAHSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.3, ALogP 3.31, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
InChIKey: AQIVCURBYYRGPO-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.42, ALogP 0.82, HBA 10, HBD 2, PSA 145.45, QED 0.28
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: FDOKQVZAJATZRG-SGWCAAJKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.48, ALogP 2.47, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccs1
InChIKey: ZMMOBGPTOLXOEW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1c(N/N=C2\CCCc3ccccc32)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: QLWZDPJKVKXHBD-ZXVVBBHZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.49, ALogP 2.77, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KNLSVEADBVICIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.31, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccsc3)sc2c1
InChIKey: ZGEIRFTZEBUQET-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.45, ALogP 4.95, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3sccc3Cl)sc2c1
InChIKey: ZOUCQIJXTVYYSJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.9, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COc1ccccc1OCc1nc(-c2ccccc2Cl)no1
InChIKey: BAXUWDSMUWTLCO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DAXYZVVAVPRWNS-VCHYOVAHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 279.3, ALogP 3.31, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
InChIKey: AQIVCURBYYRGPO-VXLYETTFSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  60480 nM (pChEMBL 4.2179999351501465)
Descriptors: MW 407.42, ALogP 0.82, HBA 10, HBD 2, PSA 145.45, QED 0.28
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: FDOKQVZAJATZRG-SGWCAAJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.48, ALogP 2.47, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccs1
InChIKey: ZMMOBGPTOLXOEW-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1c(N/N=C2\CCCc3ccccc32)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: QLWZDPJKVKXHBD-ZXVVBBHZSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 18791 nM (pChEMBL 4.730000019073486)
Descriptors: MW 446.49, ALogP 2.77, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KNLSVEADBVICIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.31, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccsc3)sc2c1
InChIKey: ZGEIRFTZEBUQET-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 316.45, ALogP 4.95, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3sccc3Cl)sc2c1
InChIKey: ZOUCQIJXTVYYSJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 350.9, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COc1ccccc1OCc1nc(-c2ccccc2Cl)no1
InChIKey: BAXUWDSMUWTLCO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DAXYZVVAVPRWNS-VCHYOVAHSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 279.3, ALogP 3.31, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
InChIKey: AQIVCURBYYRGPO-VXLYETTFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.42, ALogP 0.82, HBA 10, HBD 2, PSA 145.45, QED 0.28
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: FDOKQVZAJATZRG-SGWCAAJKSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.48, ALogP 2.47, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KNLSVEADBVICIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.31, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DAXYZVVAVPRWNS-VCHYOVAHSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  47730 nM (pChEMBL 4.321000099182129)
Descriptors: MW 279.3, ALogP 3.31, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69