lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C(=O)c4c[nH]c5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: LHHNLZWHHASTAJ-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 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 607.63, ALogP 5.41, HBA 6, HBD 3, PSA 106.77, QED 0.17
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 1817 nM (pChEMBL 5.739999771118164)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: SYEYVZOVGXYKBL-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 281.27, ALogP 2.11, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): NC(=S)NN=Cc1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cn1
InChIKey: RVBSAHUEAWPHMO-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 13879 nM (pChEMBL 4.860000133514404)
Descriptors: MW 433.7, ALogP 3.19, HBA 6, HBD 2, PSA 98.83, QED 0.24
Compound (SMILES): O=C(c1ccc(Cl)s1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
InChIKey: SUUOULGPESURKW-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 421.88, ALogP 5.53, HBA 5, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCN4CCNC4)c1c23
InChIKey: FXAZMTYGRNMBDT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 348.41, ALogP 2.7, HBA 6, HBD 2, PSA 70.4, QED 0.54
Compound (SMILES): O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCC1=CCCCC1
InChIKey: KYZWRELOPSCNTC-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  15400 nM (pChEMBL 4.811999797821045)
Descriptors: MW 357.37, ALogP 2.2, HBA 5, HBD 1, PSA 109.62, QED 0.36
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cn3c(=O)oc4ccc(C(=O)N5CCCC5)cc43)sc2c1
InChIKey: FSTSIRYDMRKCTO-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 466.52, ALogP 3.48, HBA 8, HBD 1, PSA 106.67, QED 0.47
Compound (SMILES): Cc1ccc(CSc2nnc(NC(=O)c3ccc4ncsc4c3)s2)cc1
InChIKey: DILAYHMILOWCDU-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 398.54, ALogP 5, HBA 7, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2o1
InChIKey: WLWRBOFZMOBYJR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CCCCN(C=O)c1c(CC)nc2c(OCc3ccc(Cl)cc3Cl)cccn12
InChIKey: OKAWDYFJMMOXPO-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  8190 nM (pChEMBL 5.086999893188477)
Descriptors: MW 420.34, ALogP 5.55, HBA 4, HBD 0, PSA 46.84, QED 0.43
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: OAVHRLBEQIPZNM-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  1320 nM (pChEMBL 5.879000186920166)
Descriptors: MW 454.44, ALogP 2.21, HBA 8, HBD 2, PSA 156.41, QED 0.41
Compound (SMILES): C/C(=C\c1ccccc1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIKey: OGVCCEGARMVLKV-ZRDIBKRKSA-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 330.31, ALogP 5.32, HBA 3, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): Fc1ccc(-c2nc3ccc(Cl)cn3c2Cc2ccsc2)cc1
InChIKey: KFKWLAYGLQRAOX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 5.45, HBA 3, HBD 0, PSA 17.3, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12
InChIKey: FFYGFZTYBCQHEP-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  20300 nM (pChEMBL 4.692999839782715)
Descriptors: MW 503.63, ALogP 3.78, HBA 7, HBD 1, PSA 87.02, QED 0.45
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5cc(C(F)(F)F)ccc5c4O)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: NFXPDGXKVDFZQF-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 = 4093 nM (pChEMBL 5.389999866485596)
Descriptors: MW 659.63, ALogP 6.93, HBA 6, HBD 3, PSA 97.8, QED 0.19
Compound (SMILES): COCCNc1nc(NCc2ccc(C(C)C)cc2)c2sccc2n1
InChIKey: SVEIZWICONZVJV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 356.5, ALogP 4.49, HBA 6, HBD 2, PSA 59.07, QED 0.58
Compound (SMILES): O=S(=O)(c1c(F)cccc1F)N(CCc1ccc(F)cc1)C[C@@H](O)COCc1ccccc1
InChIKey: TUDLUAMUYUNUTB-OAQYLSRUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 479.52, ALogP 3.92, HBA 4, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1
InChIKey: BYXOFHRFMXTDHR-GARJFASQSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 4169 nM (pChEMBL 5.380000114440918)
Descriptors: MW 404.37, ALogP 2.38, HBA 7, HBD 4, PSA 116.6, QED 0.62
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1
InChIKey: DJBJFGLGULOEOI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.65, ALogP 3.75, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): Oc1cc(C=NNc2ccccc2)nc(O)n1
InChIKey: NCVGVHHCANFQMT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 799.37 nM (pChEMBL 6.099999904632568)
Descriptors: MW 230.23, ALogP 1.33, HBA 6, HBD 3, PSA 90.63, QED 0.55
Compound (SMILES): Cc1nnn(-c2nonc2N)c1C(=O)NNC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZQHADAHYQFTKRW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 5045 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.18, ALogP 0.92, HBA 9, HBD 3, PSA 153.85, QED 0.55
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of recombinant MKP3 (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3nccs3)sc2c1
InChIKey: RLCRUSWFLSWTEC-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 317.44, ALogP 4.35, HBA 5, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCOC(=O)C1(C)C(=O)CC2c3nc4ccccc4cc3CN2C1=O
InChIKey: OFUJHSIUARGGNL-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn6) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 = 9237 nM (pChEMBL 5.03000020980835)
Descriptors: MW 338.36, ALogP 2.16, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): Cl.O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
InChIKey: DFCMXGPRGZBPTF-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  81 nM (pChEMBL 7.0920000076293945)
Descriptors: MW 414.51, ALogP 3.55, HBA 4, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIKey: HPLHTVFIJXOJHJ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 434.47, ALogP 1.98, HBA 7, HBD 2, PSA 122.24, QED 0.64
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1F
InChIKey: SGFHCQGFWULLLR-VAWYXSNFSA-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 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): CN(C)c1ncnc2c1nnn2C1OC(CO)C(O)C1O
InChIKey: JHZKUIUDOKIAQC-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 296.29, ALogP -2.1, HBA 10, HBD 3, PSA 129.65, QED 0.58
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): Cc1cc(O)cc2c1C1CCC3(C)C(=O)CCC3C1C=C2
InChIKey: KRCRSBUGDLOMGX-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 282.38, ALogP 4.21, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(Nc1c(-c2ccc3c(c2)OCO3)n[nH]c1O)c1ccccc1
InChIKey: IPGPKIORYGNCCS-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 47480 nM (pChEMBL 4.320000171661377)
Descriptors: MW 323.31, ALogP 2.76, HBA 5, HBD 3, PSA 96.47, QED 0.69
Compound (SMILES): O=C(O)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: FXYYWIFZIMQCMX-JLHYYAGUSA-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  15400 nM (pChEMBL 4.811999797821045)
Descriptors: MW 456.93, ALogP 4.11, HBA 6, HBD 1, PSA 117.82, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: BBMDHYVFYVDMCE-HAVVHWLPSA-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 408.55, ALogP 3.36, HBA 8, HBD 1, PSA 72.78, QED 0.53
Compound (SMILES): CC(=O)Oc1ccccc1/C=C(\C)c1noc(-c2ccccc2O)n1
InChIKey: YAOALXVGZHSAND-VAWYXSNFSA-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 336.35, ALogP 3.93, HBA 6, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): NC(=O)c1ccc(OC2CSC2)cc1
InChIKey: PQLJFXZQTIPLRE-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 209.27, ALogP 1.28, HBA 3, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)Nc2cccs2)[C@@H](OC(=O)Nc2cccs2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: SRAGKCODTHYKPM-UMTXDNHDSA-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 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 669.76, ALogP 3.55, HBA 12, HBD 2, PSA 158.04, QED 0.26
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: VVBCJANRVIZXGX-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  11900 nM (pChEMBL 4.923999786376953)
Descriptors: MW 212.3, ALogP 3.14, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(CN3CCCC3)cc2)cc1
InChIKey: YRFSUOQVFITONK-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 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
InChIKey: NUPJIGQFXCQJBK-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS Ala122Tyr mutant in ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 1.22, HBA 5, HBD 2, PSA 100.88, QED 0.85
Compound (SMILES): COc1ccc(/C=C(/C#N)c2nc(-c3ccccc3C)no2)cc1O
InChIKey: NGZBJZPSJZYLFV-ZROIWOOFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 333.35, ALogP 3.82, HBA 6, HBD 1, PSA 92.17, QED 0.73
Compound (SMILES): CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIKey: NVGOPFQZYCNLDU-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 303.67, ALogP 2.95, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2ccc(N3CCCCC3)cc2)c(C)c1
InChIKey: FUGIXGUQLUYLDT-RNXOBYDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.68, ALogP 4.6, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccc(Cl)cc3s2)oc2ccccc12
InChIKey: KVDZOAHKXPUJJH-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 342.81, ALogP 5.26, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4ccc(Oc5ccccc5)cc4)cnc3cn2)cc1
InChIKey: FEHWRQTWEMENGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.57, ALogP 5.15, HBA 6, HBD 1, PSA 71.76, QED 0.33
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: RRSMDNOGTUBOSA-ZVHZXABRSA-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 = 96900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 369.42, ALogP 4.83, HBA 4, HBD 2, PSA 66.62, QED 0.38
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): NC(=S)NN=Cc1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cn1
InChIKey: RVBSAHUEAWPHMO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): 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 > 35888 nM (pChEMBL 4.445000171661377)
Descriptors: MW 433.7, ALogP 3.19, HBA 6, HBD 2, PSA 98.83, QED 0.24
Compound (SMILES): O=C(c1ccc(Cl)s1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
InChIKey: SUUOULGPESURKW-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 421.88, ALogP 5.53, HBA 5, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cn3c(=O)oc4ccc(C(=O)N5CCCC5)cc43)sc2c1
InChIKey: FSTSIRYDMRKCTO-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 466.52, ALogP 3.48, HBA 8, HBD 1, PSA 106.67, QED 0.47
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2o1
InChIKey: WLWRBOFZMOBYJR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Pseudomonas fluorescens
UniProt: Q84HF5
Assay: Inhibition of Pseudomonas fluorescens KMO
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2)n1Cc1ccccc1
InChIKey: IZQCJYDBOLXUJA-FOCLMDBBSA-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 338.41, ALogP 4.62, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): C/C(=C\c1ccccc1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIKey: OGVCCEGARMVLKV-ZRDIBKRKSA-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 330.31, ALogP 5.32, HBA 3, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): Fc1ccc(-c2nc3ccc(Cl)cn3c2Cc2ccsc2)cc1
InChIKey: KFKWLAYGLQRAOX-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 = 25850 nM (pChEMBL 4.590000152587891)
Descriptors: MW 342.83, ALogP 5.45, HBA 3, HBD 0, PSA 17.3, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1
InChIKey: BYXOFHRFMXTDHR-GARJFASQSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 9553 nM (pChEMBL 5.019999980926514)
Descriptors: MW 404.37, ALogP 2.38, HBA 7, HBD 4, PSA 116.6, QED 0.62
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1
InChIKey: DJBJFGLGULOEOI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.65, ALogP 3.75, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3nccs3)sc2c1
InChIKey: RLCRUSWFLSWTEC-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 317.44, ALogP 4.35, HBA 5, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cl.O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
InChIKey: DFCMXGPRGZBPTF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  241 nM (pChEMBL 6.618000030517578)
Descriptors: MW 414.51, ALogP 3.55, HBA 4, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIKey: HPLHTVFIJXOJHJ-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  11232 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.47, ALogP 1.98, HBA 7, HBD 2, PSA 122.24, QED 0.64
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): Cc1cc(O)cc2c1C1CCC3(C)C(=O)CCC3C1C=C2
InChIKey: KRCRSBUGDLOMGX-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 282.38, ALogP 4.21, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(O)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: FXYYWIFZIMQCMX-JLHYYAGUSA-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  12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.93, ALogP 4.11, HBA 6, HBD 1, PSA 117.82, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: BBMDHYVFYVDMCE-HAVVHWLPSA-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 408.55, ALogP 3.36, HBA 8, HBD 1, PSA 72.78, QED 0.53
Compound (SMILES): CC(=O)Oc1ccccc1/C=C(\C)c1noc(-c2ccccc2O)n1
InChIKey: YAOALXVGZHSAND-VAWYXSNFSA-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 336.35, ALogP 3.93, HBA 6, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): NC(=O)c1ccc(OC2CSC2)cc1
InChIKey: PQLJFXZQTIPLRE-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 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 209.27, ALogP 1.28, HBA 3, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: VVBCJANRVIZXGX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 212.3, ALogP 3.14, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): COc1ccc(/C=C(/C#N)c2nc(-c3ccccc3C)no2)cc1O
InChIKey: NGZBJZPSJZYLFV-ZROIWOOFSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 333.35, ALogP 3.82, HBA 6, HBD 1, PSA 92.17, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccc(Cl)cc3s2)oc2ccccc12
InChIKey: KVDZOAHKXPUJJH-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 342.81, ALogP 5.26, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4ccc(Oc5ccccc5)cc4)cnc3cn2)cc1
InChIKey: FEHWRQTWEMENGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 477.57, ALogP 5.15, HBA 6, HBD 1, PSA 71.76, QED 0.33
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: RRSMDNOGTUBOSA-ZVHZXABRSA-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 369.42, ALogP 4.83, HBA 4, HBD 2, PSA 66.62, QED 0.38
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 = 3357 nM (pChEMBL 5.46999979019165)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): O=C(c1ccc(Cl)s1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
InChIKey: SUUOULGPESURKW-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 421.88, ALogP 5.53, HBA 5, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cn3c(=O)oc4ccc(C(=O)N5CCCC5)cc43)sc2c1
InChIKey: FSTSIRYDMRKCTO-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 466.52, ALogP 3.48, HBA 8, HBD 1, PSA 106.67, QED 0.47
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2o1
InChIKey: WLWRBOFZMOBYJR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): C/C(=C\c1ccccc1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIKey: OGVCCEGARMVLKV-ZRDIBKRKSA-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 330.31, ALogP 5.32, HBA 3, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of recombinant STEP (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3nccs3)sc2c1
InChIKey: RLCRUSWFLSWTEC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 317.44, ALogP 4.35, HBA 5, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cl.O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
InChIKey: DFCMXGPRGZBPTF-UHFFFAOYSA-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  20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 414.51, ALogP 3.55, HBA 4, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of recombinant LAR (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3nccs3)sc2c1
InChIKey: RLCRUSWFLSWTEC-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 317.44, ALogP 4.35, HBA 5, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of recombinant CD45 (unknown origin) using OMFP as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3nccs3)sc2c1
InChIKey: RLCRUSWFLSWTEC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 317.44, ALogP 4.35, HBA 5, HBD 1, PSA 54.88, QED 0.76