lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  8860 nM (pChEMBL 5.052999973297119)
Descriptors: MW 581.71, ALogP 4.53, HBA 6, HBD 4, PSA 132.47, QED 0.36
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: FJECMGPDCJQHNX-UNTBIKODSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 410.49, ALogP 2.37, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIKey: BCLMENCYPRHQAM-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 294.81, ALogP 4.47, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: XJRNKYBSGBEQKZ-NTISSMGPSA-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  3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 467.52, ALogP 2.99, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): C[C@@H](NCCCn1cnc2c(OCc3ccccc3)ncnc21)c1cccc2ccccc12
InChIKey: YPPSODRYQVERRG-HXUWFJFHSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 437.55, ALogP 5.3, HBA 6, HBD 1, PSA 64.86, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1S(=O)(=O)N1CCOCC1
InChIKey: VLMTVDVNMZATMQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.36, ALogP 2.08, HBA 6, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): N#CC1(NC(=O)CSc2nc3ccccc3o2)CCCCC1
InChIKey: OTENKNXEDKPTAS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.4, ALogP 3.26, HBA 5, HBD 1, PSA 78.92, QED 0.88
Compound (SMILES): CCOC(=O)C(C)C1(O)c2ccccc2-c2ncccc21
InChIKey: SKOZISBWYGFPBI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 2.5, HBA 4, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): CC(=O)c1cccc(-c2ccnc3c2CC(C(=O)Nc2ccc(C(C)C)cc2)O3)c1
InChIKey: NTILGHVHWVOWDI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 400.48, ALogP 5.02, HBA 4, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): COCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: LSXLDKIWQMQUDR-UHFFFAOYSA-N
Target: sn-1-specific diacylglycerol lipase ABHD11 (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4F5
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of LYPLA1: fluorescence-based cell-based gel-based Activity-Based Protein Profiling (ABPP) IC50 for anti-target ABHD11. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2174, AID2177, AID2202, AID2203, AID2232, AID2233, AID493105, AID493108, AID493109, AID493110, AID493111, AID493154, AID493161, AID504892]
Measurement: IC50  0.137 nM (pChEMBL 9.86299991607666)
Descriptors: MW 406.49, ALogP 3.03, HBA 6, HBD 1, PSA 80.48, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](O)CCC2=O)cc1
InChIKey: VTORWSKBICWSFW-SFTDATJTSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 412.56, ALogP 3.72, HBA 4, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): COc1cc(-c2nn3c(-c4ccco4)nnc3s2)cc(OC)c1OC
InChIKey: IACVDMHXNCONML-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.38, ALogP 3.14, HBA 9, HBD 0, PSA 83.91, QED 0.54
Compound (SMILES): CCNCCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl
InChIKey: IVVXAIGKECOKKV-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.41, ALogP 4.83, HBA 3, HBD 1, PSA 32.34, QED 0.79
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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (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): O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c2c1no[n+]2[O-]
InChIKey: HXSYYCOFWSTFAE-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  17300 nM (pChEMBL 4.76200008392334)
Descriptors: MW 355.35, ALogP 1.69, HBA 7, HBD 0, PSA 102.59, QED 0.4
Compound (SMILES): C=C1C(=O)OC2C1CCC(C)C1(O)C=CC(=O)C21C
InChIKey: LLQCRTZROWMVOL-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91207 nM (pChEMBL 4.039999961853027)
Descriptors: MW 262.31, ALogP 1.39, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1
InChIKey: ACAPZECJCFKXPX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.36, ALogP 1.74, HBA 5, HBD 1, PSA 93.14, QED 0.9
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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): CC1CC(=O)C(C(C2=C(O)CC(C)CC2=O)c2ccccc2)=C(O)C1
InChIKey: MPEXTZXBEWWPTF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  66220 nM (pChEMBL 4.178999900817871)
Descriptors: MW 340.42, ALogP 4.39, HBA 4, HBD 2, PSA 74.6, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCCN(C)C)nc(=O)n1CC2
InChIKey: IFNVHFJVMYSSTF-UHFFFAOYSA-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) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 344.42, ALogP 1.46, HBA 7, HBD 1, PSA 68.62, QED 0.86
Compound (SMILES): COC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2C)cc1
InChIKey: GZVUJYBCMKMBPG-NXVVXOECSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 334.35, ALogP 1.25, HBA 8, HBD 0, PSA 86.96, QED 0.79
Compound (SMILES): CCCc1nc2c(C)cc(Br)cn2c1Cc1ccsc1
InChIKey: FEXALKNDXQXMPA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.3, ALogP 5.01, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): Cc1ccc(Cc2c(-c3ccco3)nc3c(C)cc(Br)cn23)cc1
InChIKey: FPWBEULRPXCFKB-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 9948 nM (pChEMBL 5)
Descriptors: MW 381.27, ALogP 5.56, HBA 3, HBD 0, PSA 30.44, QED 0.46
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: FEVBCZKAYQSLGR-UQKRIMTDSA-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  23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 447.37, ALogP 4.09, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): O=c1c2ccccc2oc2cc(C#CC3(O)CCCCC3)ccc12
InChIKey: WQCISCNCZGQUAQ-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 = 56242 nM (pChEMBL 4.25)
Descriptors: MW 318.37, ALogP 3.99, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2-c1ccccc1
InChIKey: YNMRSDJKIQHBFT-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.7, ALogP 2.51, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): COc1ccc(C(NC(=O)C2CCN(CCOc3ccc(Cl)cc3Cl)CC2)c2cccs2)cc1
InChIKey: IRICOWBXTOLKEW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89242 nM (pChEMBL 4.048999786376953)
Descriptors: MW 519.49, ALogP 6.06, HBA 5, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1Br)OCO2
InChIKey: NFOIEEPIYDXZNN-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 = 66227 nM (pChEMBL 4.179999828338623)
Descriptors: MW 398.23, ALogP 3.18, HBA 5, HBD 1, PSA 81.7, QED 0.8
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)NNC(=O)c1ccccc1O
InChIKey: HDFXMFFSHACABF-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 331.3, ALogP 0.72, HBA 4, HBD 4, PSA 107.53, QED 0.62
Compound (SMILES): COc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1.[Br-]
InChIKey: PVIGBURMCMAKTI-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1190.47 nM (pChEMBL 5.923999786376953)
Descriptors: MW 307.17, ALogP 2.63, HBA 2, HBD 0, PSA 30.18, QED 0.64
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc[n+](Cc3ccc([N+](=O)[O-])cc3)c2)c(C)c1.[Br-]
InChIKey: BEMNOWMGRPCIBD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  3665.49 nM (pChEMBL 5.435999870300293)
Descriptors: MW 376.44, ALogP 4.11, HBA 3, HBD 1, PSA 76.12, QED 0.41
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DAXYZVVAVPRWNS-VCHYOVAHSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1515 nM (pChEMBL 5.820000171661377)
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: 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 290.37, ALogP 4.86, HBA 3, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NCCN(C)C)nc3cc(-c4ccccc4)sc23)cc1
InChIKey: ZNXQPFHEJYULNF-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 460.61, ALogP 4.9, HBA 7, HBD 3, PSA 82.18, QED 0.33
Compound (SMILES): Fc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccccc2C(F)(F)F)cc1
InChIKey: SLOJKZJGLZOGEC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.25, ALogP 6.51, HBA 2, HBD 0, PSA 17.3, QED 0.33
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 uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2120 nM (pChEMBL 5.673999786376953)
Descriptors: MW 591.8, ALogP 3.67, HBA 5, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3ccc(Br)cn3c2Cc2cccc(Cl)c2)cc1OC
InChIKey: SFDUEAGVBUDCMI-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 5351 nM (pChEMBL 5.269999980926514)
Descriptors: MW 457.76, ALogP 6.03, HBA 4, HBD 0, PSA 35.76, QED 0.37
Compound (SMILES): NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
InChIKey: AQIVCURBYYRGPO-VXLYETTFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
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): Cn1c(=O)c2nc(C=Cc3ccc4c(c3)OCO4)[nH]c2n(C)c1=O
InChIKey: AVFMEQZKKIUQAF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6066 nM (pChEMBL 5.21999979019165)
Descriptors: MW 326.31, ALogP 0.86, HBA 7, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): COc1cc(C(O)c2nc(-c3ccc4ccccc4c3)cs2)ccc1F
InChIKey: UFRIKYPJKXJLKY-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 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 365.43, ALogP 5.19, HBA 4, HBD 1, PSA 42.35, QED 0.54
Compound (SMILES): O=C1C(N2CCOCC2)=Cc2cccc3cccc1c23
InChIKey: UECXOMCLXJJKSR-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 265.31, ALogP 2.71, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): NC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccccc2F)CC1
InChIKey: XJVBNQDIUBSDGG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 9994 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 0.22, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): OCc1cccc(-c2csc(C(O)(c3ccccc3)C(F)(F)F)n2)c1
InChIKey: GTPKYPJVNVSUFU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.38, ALogP 4.1, HBA 4, HBD 2, PSA 53.35, QED 0.73
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
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): 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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  6370 nM (pChEMBL 5.196000099182129)
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. (Class of assay: confirmatory) 
Measurement: IC50  10500 nM (pChEMBL 4.979000091552734)
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: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  6422 nM (pChEMBL 5.191999912261963)
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: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  48370 nM (pChEMBL 4.315000057220459)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (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(=NO)c1ccc2c(c1)C(=NO)c1ccccc1-2
InChIKey: NTBKDTVVDKHXEL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1809 nM (pChEMBL 5.739999771118164)
Descriptors: MW 252.27, ALogP 3.09, HBA 4, HBD 2, PSA 65.18, QED 0.4
Compound (SMILES): C=C(C)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BVMOMQJYQYBMKL-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9077 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.28, ALogP 2.86, HBA 5, HBD 1, PSA 72.81, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)cc1
InChIKey: BHUSIGPJWAEINP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.45, ALogP 2.94, HBA 6, HBD 1, PSA 63.47, QED 0.77
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2c2ccccc12
InChIKey: LOIQHMYIERINMM-UHFFFAOYSA-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 481.6, ALogP 3.71, HBA 7, HBD 1, PSA 96.67, QED 0.42
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 HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (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): CC1(C)Nc2cccc3cccc(c23)N1
InChIKey: DETLTZYXZWIXIB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 25570 nM (pChEMBL 4.590000152587891)
Descriptors: MW 198.27, ALogP 3.41, HBA 2, HBD 2, PSA 24.06, QED 0.68
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: LXXDDDFWVCVQAU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  2020 nM (pChEMBL 5.695000171661377)
Descriptors: MW 449.51, ALogP 4.62, HBA 6, HBD 0, PSA 66.88, QED 0.4
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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.49, ALogP 2.77, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): COCCCNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: BIMRWKOTRAOVHZ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4251 nM (pChEMBL 5.372000217437744)
Descriptors: MW 411, ALogP 3.5, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): C(=N\Nc1cc(N2CCCCCC2)nc(N2CCCCCC2)n1)\c1ccccc1
InChIKey: DZLCPDKSRYZORF-CLCOLTQESA-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 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 ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 364.35, ALogP 4.7, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): CCC(C)C(N)C1=NC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1
InChIKey: CLKOFPXJLQSYAH-RNHDWVCBSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1422.72
Compound (SMILES): CCCCN1CC(=O)N2[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O
InChIKey: ZPFZTBFLLLILIW-IQMDFIRISA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 418.54, ALogP 4.07, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): OCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(Cl)cc21
InChIKey: GLVWXUSKTSISSX-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 > 69459 nM (pChEMBL 4.1579999923706055)
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: 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  35903 nM (pChEMBL 4.445000171661377)
Descriptors: MW 316.36, ALogP 1.55, HBA 5, HBD 1, PSA 69.56, QED 0.79
Compound (SMILES): CC1=CC(=O)C=CC1=Nc1ccc(N(C)C)cc1
InChIKey: IUCMTDKRLIEOCH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 240.31, ALogP 2.91, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): Cc1nc2c(OCc3ccc(Cl)cc3Cl)cccn2c1N(C)CC1CC1
InChIKey: LUVPNSSSVQEWDN-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  12900 nM (pChEMBL 4.888999938964844)
Descriptors: MW 390.31, ALogP 5.37, HBA 4, HBD 0, PSA 29.77, QED 0.57
Compound (SMILES): Cc1cccc(C)c1Cn1c(C)c(C(=O)NCc2ccc([N+](=O)[O-])cc2)sc1=O
InChIKey: SJAHBUJODLZSSS-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  20520 nM (pChEMBL 4.688000202178955)
Descriptors: MW 411.48, ALogP 3.72, HBA 6, HBD 1, PSA 94.24, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cccc3ccccc23)c1
InChIKey: RZBNBYKQVVMESC-UHFFFAOYSA-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 434.42, ALogP 6.36, HBA 2, HBD 2, PSA 58.2, QED 0.39
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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 protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  66992 nM (pChEMBL 4.173999786376953)
Descriptors: MW 359.33, ALogP 2.23, HBA 7, HBD 1, PSA 92.32, QED 0.79
Compound (SMILES): O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: UKWMAFFSHBHETQ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  204.75 nM (pChEMBL 6.689000129699707)
Descriptors: MW 459.42, ALogP 3.34, HBA 5, HBD 1, PSA 80.64, QED 0.47
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 TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  39710 nM (pChEMBL 4.401000022888184)
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: 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 = 1900 nM (pChEMBL 5.71999979019165)
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 uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3560 nM (pChEMBL 5.448999881744385)
Descriptors: MW 581.71, ALogP 4.53, HBA 6, HBD 4, PSA 132.47, QED 0.36
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: FJECMGPDCJQHNX-UNTBIKODSA-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  413 nM (pChEMBL 6.383999824523926)
Descriptors: MW 410.49, ALogP 2.37, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIKey: BCLMENCYPRHQAM-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 294.81, ALogP 4.47, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: XJRNKYBSGBEQKZ-NTISSMGPSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  34 nM (pChEMBL 7.468999862670898)
Descriptors: MW 467.52, ALogP 2.99, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): CC(=O)c1cccc(-c2ccnc3c2CC(C(=O)Nc2ccc(C(C)C)cc2)O3)c1
InChIKey: NTILGHVHWVOWDI-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  6770 nM (pChEMBL 5.169000148773193)
Descriptors: MW 400.48, ALogP 5.02, HBA 4, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): COCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: LSXLDKIWQMQUDR-UHFFFAOYSA-N
Target: sn-1-specific diacylglycerol lipase ABHD11 (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4F5
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of LYPLA1: fluorescence-based biochemical gel-based Activity-Based Protein Profiling (ABPP) IC50 for anti-target ABHD11 Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2174, AID2177, AID2202, AID2203, AID2232, AID2233, AID493105, AID493108, AID493109, AID493110, AID493111, AID493154, AID493161, AID504892]
Measurement: IC50  1 nM (pChEMBL 9)
Descriptors: MW 406.49, ALogP 3.03, HBA 6, HBD 1, PSA 80.48, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](O)CCC2=O)cc1
InChIKey: VTORWSKBICWSFW-SFTDATJTSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 412.56, ALogP 3.72, HBA 4, HBD 2, PSA 69.64, QED 0.68
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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
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 TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 80420 nM (pChEMBL 4.090000152587891)
Descriptors: MW 399.88, ALogP 2.84, HBA 7, HBD 1, PSA 89.77, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c2c1no[n+]2[O-]
InChIKey: HXSYYCOFWSTFAE-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  17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 355.35, ALogP 1.69, HBA 7, HBD 0, PSA 102.59, QED 0.4
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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCCN(C)C)nc(=O)n1CC2
InChIKey: IFNVHFJVMYSSTF-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 344.42, ALogP 1.46, HBA 7, HBD 1, PSA 68.62, QED 0.86
Compound (SMILES): CCCc1nc2c(C)cc(Br)cn2c1Cc1ccsc1
InChIKey: FEXALKNDXQXMPA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 349.3, ALogP 5.01, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: FEVBCZKAYQSLGR-UQKRIMTDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  428 nM (pChEMBL 6.36899995803833)
Descriptors: MW 447.37, ALogP 4.09, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): O=c1c2ccccc2oc2cc(C#CC3(O)CCCCC3)ccc12
InChIKey: WQCISCNCZGQUAQ-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 > 9489 nM (pChEMBL 5.0229997634887695)
Descriptors: MW 318.37, ALogP 3.99, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): COc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1.[Br-]
InChIKey: PVIGBURMCMAKTI-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4212.21 nM (pChEMBL 5.375)
Descriptors: MW 307.17, ALogP 2.63, HBA 2, HBD 0, PSA 30.18, QED 0.64
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc[n+](Cc3ccc([N+](=O)[O-])cc3)c2)c(C)c1.[Br-]
InChIKey: BEMNOWMGRPCIBD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1498.72 nM (pChEMBL 5.823999881744385)
Descriptors: MW 376.44, ALogP 4.11, HBA 3, HBD 1, PSA 76.12, QED 0.41
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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
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 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 290.37, ALogP 4.86, HBA 3, HBD 0, PSA 38.92, QED 0.67