lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1c(C)nc(N2CCN(c3ccccc3F)CC2)nc1O
InChIKey: GAGMVBNVXIKREK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 330.41, ALogP 2.91, HBA 5, HBD 1, PSA 52.49, QED 0.93
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(Cl)(Cl)C(=O)N4)CC2)cc1
InChIKey: MUSVVOMAOFJUNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 32609.2 nM (pChEMBL 4.489999771118164)
Descriptors: MW 468.36, ALogP 2.98, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CSc1ccc2nc(Nc3nnc(-c4ccc5c(c4)OCCO5)o3)sc2c1
InChIKey: MOEJXOPOILCMES-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 398.47, ALogP 4.58, HBA 9, HBD 1, PSA 82.3, QED 0.5
Compound (SMILES): CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1F
InChIKey: BYNNMFIZPNCDST-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 359.47, ALogP 4.57, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: AXBJPSYRCLUHNL-HSFWNXDSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64563 nM (pChEMBL 4.190000057220459)
Descriptors: MW 562.73, ALogP 3.99, HBA 6, HBD 2, PSA 90.31, QED 0.42
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC(C)C(=O)O
InChIKey: IOMQXOKVXRECFX-ODLFYWEKSA-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  583 nM (pChEMBL 6.234000205993652)
Descriptors: MW 470.5, ALogP 3.53, HBA 7, HBD 2, PSA 122.24, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1C(O)c1nc(-c2cccc(OCc3ccccc3)c2)c[nH]1
InChIKey: GSSVPDVTRMZICO-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 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 388.44, ALogP 5.18, HBA 3, HBD 2, PSA 58.14, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1noc2ccccc12
InChIKey: VPYHWBAHLRUXPH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Binding affinity to KAT6A (unknown origin) assessed as inhibition constant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.77, ALogP 3.29, HBA 5, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): COc1cc(OC)c(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1Cl
InChIKey: KSBOAIJSOVGPKT-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  9830 nM (pChEMBL 5.006999969482422)
Descriptors: MW 406.91, ALogP 3.72, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1cccc3ccccc13)c1nnnn1Cc1ccccc1)CC2
InChIKey: UKPDNXJADJQOLZ-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 > 69548 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 529.65, ALogP 4.39, HBA 7, HBD 1, PSA 79.18, QED 0.35
Compound (SMILES): Cc1ccc(N/C(S)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: DRBCFTHJAUDTMK-SSZFMOIBSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  2758 nM (pChEMBL 5.559000015258789)
Descriptors: MW 323.45, ALogP 4.84, HBA 5, HBD 2, PSA 48.71, QED 0.54
Compound (SMILES): CC(O)(c1cccc(F)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: ZLAVWILMFCKTBE-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  3637 nM (pChEMBL 5.439000129699707)
Descriptors: MW 377.46, ALogP 3.61, HBA 5, HBD 1, PSA 67.26, QED 0.75
Compound (SMILES): CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1
InChIKey: UCYIMTKBDYXAOO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 2.99, HBA 5, HBD 0, PSA 72.37, QED 0.72
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)N1
InChIKey: VPZYKVWVBSWFFL-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 > 69386 nM (pChEMBL 4.158999919891357)
Descriptors: MW 210.62, ALogP 1.22, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGRJECZSBXFWGM-UHFFFAOYSA-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  360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 508.42, ALogP 3.16, HBA 5, HBD 2, PSA 77.57, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(Br)cc3s2)c1
InChIKey: VRMHFOQOIVPKLZ-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 425.33, ALogP 4.1, HBA 5, HBD 1, PSA 76.13, QED 0.68
Compound (SMILES): CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: OWZPCEFYPSAJFR-UHFFFAOYSA-N
Target: Photosystem Q(B) protein (SINGLE PROTEIN), Poa annua
UniProt: Q9XQA6
Assay: Inhibition ofphotosystem II in s-triazine-susceptible Poa annua leaf thylakoid membrane assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.22, ALogP 2.72, HBA 5, HBD 1, PSA 106.51, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)NCCN2CCOCC2)c1[N+](=O)[O-]
InChIKey: XLUZSYNJCSCOOD-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54646 nM (pChEMBL 4.26200008392334)
Descriptors: MW 293.32, ALogP 0.97, HBA 5, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): COC(=O)C1=C(SC)N(c2ccccc2)C(c2ccccc2)CC1=O
InChIKey: YJQAUBWMXFNMRG-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 353.44, ALogP 3.95, HBA 5, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CCc1cccc2sc(NC(=O)c3cccc(F)c3)nc12
InChIKey: BHAYQMWJRMBZSN-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 300.36, ALogP 4.25, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc3nc(NCc4cccnc4)n(C)c(=O)c3s2)cn1
InChIKey: FFRJRHYHQIYGOU-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 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.57, ALogP 3.39, HBA 9, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: PPYTWPWOPSVKLI-FYJGNVAPSA-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 431.34, ALogP 3.59, HBA 7, HBD 2, PSA 76.88, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4ccccc4)n3c2)c(OC)c1
InChIKey: ZKZYUDDFYVCJSE-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 > 89164 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.44, ALogP 4.64, HBA 5, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: WVQPPEXXQORLKF-UHFFFAOYSA-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  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 393.37, ALogP 3.82, HBA 3, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): CC(OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N(C)C)cc1
InChIKey: AELJXFIXWMQNPJ-UHFFFAOYSA-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  54680 nM (pChEMBL 4.26200008392334)
Descriptors: MW 444.51, ALogP 1.75, HBA 7, HBD 2, PSA 117.17, QED 0.62
Compound (SMILES): CCOC1=CC2=C(C(=O)C(Cl)=CC2=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)[C@H]12
InChIKey: IMFGBVLBRSPBOJ-XZZVZQAVSA-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 510.01, ALogP 4.48, HBA 5, HBD 0, PSA 80.75, QED 0.56
Compound (SMILES): COc1ccc(-c2cnc3c(NC=O)cc(-c4cccc(NS(C)(=O)=O)c4)cn23)cc1OC
InChIKey: NOIFZEPSJXSHSN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 466.52, ALogP 3.63, HBA 7, HBD 2, PSA 111.03, QED 0.38
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccc4ccccc4n3)s2)cc1
InChIKey: OMQVRNFUTAGITQ-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 403.49, ALogP 4.5, HBA 7, HBD 1, PSA 91.56, QED 0.39
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)ccc1N1CCOCC1
InChIKey: KQZOJGVATWUJAM-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 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 539.51, ALogP 4.14, HBA 6, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): Cc1ccc2nc(N3CCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: FQTAYTZFUCJWFY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  8580 nM (pChEMBL 5.066999912261963)
Descriptors: MW 240.35, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O
InChIKey: GRHBHZZFPXTTBH-IBGZPJMESA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  8509 nM (pChEMBL 5.070000171661377)
Descriptors: MW 413.56, ALogP 5.27, HBA 3, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HEOYHMUESMJFDC-RIWXPGAOSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Binding affinity to human VPAC1 receptor by radioligand displacement assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 3325.85
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccs2)c1
InChIKey: ONBBHUSAFIUQFH-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.37, ALogP 2.5, HBA 6, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): Cc1csc(N=Nc2ccc(N(C)C)cc2)[n+]1[O-]
InChIKey: WZSSFAANMFERST-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 7334 nM (pChEMBL 5.130000114440918)
Descriptors: MW 262.34, ALogP 3.17, HBA 5, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)c1
InChIKey: OPBBEFFBPBQJBA-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  1889 nM (pChEMBL 5.723999977111816)
Descriptors: MW 352.46, ALogP 3.53, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: QDNDANFSZLFZRU-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  460 nM (pChEMBL 6.336999893188477)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): Cc1cccc(/C=C\c2nc3ccccc3c(=O)n2Cc2ccccc2)c1
InChIKey: VHMRXAOCALLYHW-PFONDFGASA-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 352.44, ALogP 4.92, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccc(Br)cc1
InChIKey: VPKDJPDXCGSRNJ-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 569.51, ALogP 5.14, HBA 6, HBD 1, PSA 64.6, QED 0.35
Compound (SMILES): N#CC1(Nc2ccc(-c3ccc(Cl)cc3)cc2)CCCC1
InChIKey: ZVBBIQZVFLRLPF-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 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 296.8, ALogP 5.26, HBA 2, HBD 1, PSA 35.82, QED 0.84
Compound (SMILES): Oc1ncnc2ccsc12
InChIKey: PZMKGWRBZNOIPQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 492000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 152.18, ALogP 1.4, HBA 4, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): C[C@H](O)[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: DQZSLVOHIPXUGB-WKAZSFLYSA-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  8531 nM (pChEMBL 5.068999767303467)
Descriptors: MW 487.43, ALogP 5.31, HBA 3, HBD 3, PSA 71.6, QED 0.47
Compound (SMILES): O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NCc1ccccc1
InChIKey: OJZUKCOMYQAOMB-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 42176 nM (pChEMBL 4.380000114440918)
Descriptors: MW 393.36, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): Cc1ccsc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: NDVYQXXAKHEWLQ-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F
InChIKey: AZVFIZVKGSPGPK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.35, ALogP 2.87, HBA 6, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)Oc1ccccc12)c1cnc2ccccc2c1
InChIKey: ZCDFUAZQKJKSMJ-UHFFFAOYSA-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.47, ALogP 2.92, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): O=C(Nc1nc2c(Br)cccc2s1)c1ccc2c(c1)OCCO2
InChIKey: MWMPSWOBEJCOBM-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.25, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): COc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: DVZRIYIFNNSTDL-AWQFTUOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.67, ALogP 4.92, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): C/C(=N\O)c1ccc2[nH]ccc2c1
InChIKey: OVIMWMKWQSVUSE-KPKJPENVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 174.2, ALogP 2.37, HBA 2, HBD 2, PSA 48.38, QED 0.39
Compound (SMILES): CCc1nc2c(OCc3ccc(C(F)(F)F)cc3)cccn2c1N(C=O)Cc1ccc(OC)cc1
InChIKey: CEBMPPYIGYNXKK-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  9210 nM (pChEMBL 5.035999774932861)
Descriptors: MW 483.49, ALogP 5.67, HBA 5, HBD 0, PSA 56.07, QED 0.29
Compound (SMILES): CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: DGRUIUDIVFCWMX-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  15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 390.49, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.74
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1)NCCSc1ccc(Br)cc1
InChIKey: RHKABXHVJGZYIV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.39, ALogP 3.03, HBA 4, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCC1=CCCCC1
InChIKey: PBTVJVZAHZTVOU-MKLVPTQJSA-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  35100 nM (pChEMBL 4.454999923706055)
Descriptors: MW 614.83, ALogP 5.61, HBA 4, HBD 2, PSA 94.74, QED 0.36
Compound (SMILES): O=c1cc(CO)oc2ccccc12
InChIKey: KNBXEQXDBQSZBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.17, ALogP 1.29, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: UHHNWWFTMUISMS-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  16475 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 359.43, ALogP 1.61, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1
InChIKey: CZUPDDPCMLOVKG-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 314.41, ALogP 4.43, HBA 4, HBD 1, PSA 66.03, QED 0.89
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: MQJVDVMWBFSFHI-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): C/C(=N\Nc1ccc2ccccc2n1)c1ccccc1O
InChIKey: IZHPDVLGPQNUBP-XDHOZWIPSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using a CXCR5 receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540334]
Measurement: IC50 = 14634 nM (pChEMBL 4.829999923706055)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): NC(=S)N=Nc1c(O)[nH]c2c(Cl)cc(Cl)cc12
InChIKey: GKSLZALVBZPVCW-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 289.15, ALogP 3.51, HBA 3, HBD 3, PSA 86.76, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2o1
InChIKey: XJABTLQAFZZRLR-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 328.78, ALogP 4.95, HBA 4, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: BCDDRGDLUXQBCW-CMDGGOBGSA-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 308.34, ALogP 3.92, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: GFIYISWSUOZJHK-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 324.77, ALogP 3.57, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12
InChIKey: JZUFKEQJFQIJPR-LICLKQGHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): O=c1c2ccc(F)cc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
InChIKey: KDSNUIYTKYHGTA-DHZHZOJOSA-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 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: DNWFAYPREILVDY-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 444, ALogP 3.62, HBA 7, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cccc(F)n1.O=C(O)C(F)(F)F
InChIKey: BIQAAYWZYXQOGR-UHFFFAOYSA-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  1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 383.43, ALogP 1.93, HBA 5, HBD 2, PSA 83.02, QED 0.66
Compound (SMILES): Clc1ccc2c(c1)-c1ccccc1C1=NCCN12
InChIKey: KMDWKSYBWOTXEV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 > 43795 nM (pChEMBL 4.359000205993652)
Descriptors: MW 254.72, ALogP 3.59, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIKey: BAYIKGKTRILIHC-BOPFTXTBSA-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 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 476.96, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): Cc1ccc(C=Cc2ccccn2)cc1
InChIKey: HRBZKIXCQILVSA-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 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCC(c1nnnn1-c1c(C)cccc1C)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YUCQSDHNAYLYHS-NTEUORMPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  362.45 nM (pChEMBL 6.440999984741211)
Descriptors: MW 416.57, ALogP 4.06, HBA 6, HBD 0, PSA 50.08, QED 0.58
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N(c1ccccc1)c1nc(-c2ccccc2)ns1
InChIKey: CJHULLFDSSBFHG-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 439.46, ALogP 6.13, HBA 4, HBD 0, PSA 46.09, QED 0.38
Compound (SMILES): O=C(O)CCc1nc(O)c2ccccc2n1
InChIKey: HYSISEGNFBAVMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expressed in Baculovirus infected Sf9 cells using TACS-Sapphire as substrate measured after 1 hr by colorimetric assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 218.21, ALogP 1.35, HBA 4, HBD 2, PSA 83.31, QED 0.81
Compound (SMILES): CC(C)=CCNc1ncnc2c1c(C#N)cn2C1OC(CO)C(O)C1O
InChIKey: TXNNQVGUHWYSSM-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 359.39, ALogP 0.29, HBA 9, HBD 4, PSA 136.45, QED 0.56
Compound (SMILES): CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1
InChIKey: QVMUHZHZYCDMAI-UHFFFAOYSA-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 236.22, ALogP -0.01, HBA 5, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: RLEBFVHVTLQPHV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 15492 nM (pChEMBL 4.809999942779541)
Descriptors: MW 533.52, ALogP 2.74, HBA 9, HBD 2, PSA 182.45, QED 0.2
Compound (SMILES): COc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O
InChIKey: ZUQGGIPILNWNRC-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2160 nM (pChEMBL 5.665999889373779)
Descriptors: MW 324.38, ALogP 2.54, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: FAXGDSGIEMETRS-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 358.89, ALogP 5.99, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CCCc1c(C)nc(N2CCN(c3ccccc3F)CC2)nc1O
InChIKey: GAGMVBNVXIKREK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 330.41, ALogP 2.91, HBA 5, HBD 1, PSA 52.49, QED 0.93
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(Cl)(Cl)C(=O)N4)CC2)cc1
InChIKey: MUSVVOMAOFJUNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 20575 nM (pChEMBL 4.690000057220459)
Descriptors: MW 468.36, ALogP 2.98, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1F
InChIKey: BYNNMFIZPNCDST-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 359.47, ALogP 4.57, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: AXBJPSYRCLUHNL-HSFWNXDSSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 562.73, ALogP 3.99, HBA 6, HBD 2, PSA 90.31, QED 0.42
Compound (SMILES): COc1cc(OC)c(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1Cl
InChIKey: KSBOAIJSOVGPKT-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  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 406.91, ALogP 3.72, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): Cc1ccc(N/C(S)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: DRBCFTHJAUDTMK-SSZFMOIBSA-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  1486 nM (pChEMBL 5.828000068664551)
Descriptors: MW 323.45, ALogP 4.84, HBA 5, HBD 2, PSA 48.71, QED 0.54
Compound (SMILES): CC(O)(c1cccc(F)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: ZLAVWILMFCKTBE-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  10285 nM (pChEMBL 4.98799991607666)
Descriptors: MW 377.46, ALogP 3.61, HBA 5, HBD 1, PSA 67.26, QED 0.75
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGRJECZSBXFWGM-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  3040 nM (pChEMBL 5.517000198364258)
Descriptors: MW 508.42, ALogP 3.16, HBA 5, HBD 2, PSA 77.57, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(Br)cc3s2)c1
InChIKey: VRMHFOQOIVPKLZ-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 425.33, ALogP 4.1, HBA 5, HBD 1, PSA 76.13, QED 0.68
Compound (SMILES): CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: OWZPCEFYPSAJFR-UHFFFAOYSA-N
Target: Photosystem Q(B) protein (SINGLE PROTEIN), Poa annua
UniProt: Q9XQA6
Assay: Inhibition of photosystem II in s-triazine-resistant Poa annua leaf thylakoid membrane assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 240.22, ALogP 2.72, HBA 5, HBD 1, PSA 106.51, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)NCCN2CCOCC2)c1[N+](=O)[O-]
InChIKey: XLUZSYNJCSCOOD-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54646 nM (pChEMBL 4.26200008392334)
Descriptors: MW 293.32, ALogP 0.97, HBA 5, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): CCc1cccc2sc(NC(=O)c3cccc(F)c3)nc12
InChIKey: BHAYQMWJRMBZSN-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 300.36, ALogP 4.25, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: PPYTWPWOPSVKLI-FYJGNVAPSA-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 431.34, ALogP 3.59, HBA 7, HBD 2, PSA 76.88, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: WVQPPEXXQORLKF-UHFFFAOYSA-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  41900 nM (pChEMBL 4.377999782562256)
Descriptors: MW 393.37, ALogP 3.82, HBA 3, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): CCOC1=CC2=C(C(=O)C(Cl)=CC2=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)[C@H]12
InChIKey: IMFGBVLBRSPBOJ-XZZVZQAVSA-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 510.01, ALogP 4.48, HBA 5, HBD 0, PSA 80.75, QED 0.56
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccc4ccccc4n3)s2)cc1
InChIKey: OMQVRNFUTAGITQ-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 403.49, ALogP 4.5, HBA 7, HBD 1, PSA 91.56, QED 0.39