lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)(NC(C)=O)C(=O)OCC
InChIKey: IINRGTWFETXCNC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4251 nM (pChEMBL 5.369999885559082)
Descriptors: MW 391.38, ALogP 1.62, HBA 7, HBD 2, PSA 140.63, QED 0.3
Compound (SMILES): CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
InChIKey: VEPZOLKTNZOTTQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human cryopreserved hepatocytes assessed as induction of CYP3A4
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 288.44, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Nc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1)c1ccccc1
InChIKey: BHDAMKVNQJWSOM-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 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 449.97, ALogP 5.06, HBA 6, HBD 2, PSA 88.16, QED 0.45
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: KPDBOOSYEYBVRM-TXHMWKTDSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  32078 nM (pChEMBL 4.49399995803833)
Descriptors: MW 805.86, ALogP 2.82, HBA 14, HBD 2, PSA 194.96, QED 0.17
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccncc1
InChIKey: VPSZCYAXDIZJAZ-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 385.35, ALogP 4.61, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)C1=O
InChIKey: MEUUAOBDTAVZNS-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 442.56, ALogP 3.34, HBA 4, HBD 1, PSA 55.89, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cscn1.O=C(O)C(F)(F)F
InChIKey: UAMIMQAPJHEEGH-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  250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 371.47, ALogP 1.85, HBA 6, HBD 2, PSA 83.02, QED 0.72
Compound (SMILES): COc1ccc(CNc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1
InChIKey: ZCPKUNNIYNVPLZ-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 393.44, ALogP 3.1, HBA 7, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2cccc(F)c2)n2c1C[S+]([O-])C2
InChIKey: KCIMLJNZZQRAFE-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  659 nM (pChEMBL 6.181000232696533)
Descriptors: MW 351.36, ALogP 2.09, HBA 6, HBD 0, PSA 80.59, QED 0.62
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(c2cc(C)nc(-c3ccccc3)n2)CC1
InChIKey: WFJXDLYYEDRZLL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 386.5, ALogP 4.08, HBA 4, HBD 1, PSA 58.12, QED 0.73
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1CN1CCOCC1
InChIKey: QCPGDOTWXLJKAI-AWQFTUOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 431.84, ALogP 0.48, HBA 11, HBD 2, PSA 149.58, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccc3)nc(=O)n1CC2
InChIKey: ZUJCFONZTYFDMR-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 363.42, ALogP 3.1, HBA 6, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccn3C)sc2c1
InChIKey: MEKTUIXWLTWRRE-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 313.43, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(Cl)cc1
InChIKey: NOTHXYITIGDODD-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  47890 nM (pChEMBL 4.320000171661377)
Descriptors: MW 370.79, ALogP 2.75, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: ZQJCTDLYCSQTSM-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  5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 453.49, ALogP 2.6, HBA 4, HBD 3, PSA 80.47, QED 0.55
Compound (SMILES): C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)O2
InChIKey: KSFWKEJSKQZBOG-HTWFIQDWSA-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 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 527.67, ALogP 3.83, HBA 6, HBD 2, PSA 86.13, QED 0.45
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccncc3)s2)cc1
InChIKey: BOOQPWYDXOVPAI-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 353.43, ALogP 3.35, HBA 7, HBD 1, PSA 91.56, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: LASXIPZYIUPGHN-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 435.4, ALogP 5.76, HBA 3, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccco1.O=C(O)C(F)(F)F
InChIKey: XAAFNKATMPIMBI-UQKRIMTDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 368.44, ALogP 2.38, HBA 5, HBD 2, PSA 83.27, QED 0.72
Compound (SMILES): COc1ccccc1CNc1nc(Nc2cccc(-c3cnco3)c2)c2sccc2n1
InChIKey: JEZCNIZSAYSZJQ-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, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  42400 nM (pChEMBL 4.373000144958496)
Descriptors: MW 429.51, ALogP 5.71, HBA 8, HBD 2, PSA 85.1, QED 0.34
Compound (SMILES): Fc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: IHOGSMOPGCAFJK-IZZDOVSWSA-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 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): O=C(NCc1cccnc1)NC1CCCCC1
InChIKey: XXSTXXTVGPRZSU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 233.31, ALogP 2.21, HBA 2, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: HBJOSWIDKXAZFK-FYZNHFMZSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 713.8, ALogP 7.31, HBA 6, HBD 4, PSA 132.47, QED 0.2
Compound (SMILES): Cc1cccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1
InChIKey: NOQIBXBGBDDOOJ-BUVRLJJBSA-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 339.44, ALogP 5.44, HBA 3, HBD 1, PSA 29.32, QED 0.38
Compound (SMILES): O=C(CCc1ccccc1Cl)NC1CCCN(c2ccc(C(F)(F)F)cn2)C1
InChIKey: CLPXAGLSWCNDIA-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 411.86, ALogP 4.47, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: OQMBBFQZGJFLBU-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays (maize) seedlings assessed as proto-IX formation by fluorescence spectrophotometer
Measurement: IC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 361.7, ALogP 5.46, HBA 4, HBD 0, PSA 61.6, QED 0.52
Compound (SMILES): COCCNc1nc(NCc2cc(-c3ccc(OC)cc3)no2)c2sccc2n1
InChIKey: NRGAFBUCYHSJKT-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  9530 nM (pChEMBL 5.020999908447266)
Descriptors: MW 411.49, ALogP 4.03, HBA 9, HBD 2, PSA 94.33, QED 0.4
Compound (SMILES): CN1C(C(=O)NCCc2cccs2)CC2Cn3c(nc4ccccc43)C21
InChIKey: OVICWRANQXMJNG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 12146 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.49, ALogP 2.83, HBA 5, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: CPCXLCGYFCJIMC-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  2360 nM (pChEMBL 5.626999855041504)
Descriptors: MW 448.9, ALogP 2.78, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4ccccc4)cn23)cc(OC)c1OC
InChIKey: NSHCPWFJIFNVKP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 403.44, ALogP 4.26, HBA 6, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): CCC(CO)Oc1cc(NCc2ccncc2)c2ncn(C(C)C)c2c1
InChIKey: MSHOLKMGYRGTFZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  24500 nM (pChEMBL 4.611000061035156)
Descriptors: MW 354.45, ALogP 3.77, HBA 6, HBD 2, PSA 72.2, QED 0.64
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1
InChIKey: LWQISNUWCXVVCJ-SRZZPIQSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.47, ALogP 2.51, HBA 11, HBD 2, PSA 146.34, QED 0.32
Compound (SMILES): CC1(C)c2ccccc2C(=O)c2ccccc21
InChIKey: GWFCYDIAPRIMLA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 222.29, ALogP 3.56, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): COc1ccccc1CNc1nc(NCc2ccc(NC(C)=O)cc2)c2sccc2n1
InChIKey: KKVLVOBZXAQBIA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  50400 nM (pChEMBL 4.297999858856201)
Descriptors: MW 433.54, ALogP 4.88, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(CC)Cc1cccc(Br)c1
InChIKey: BZTFYZWQDYGUPP-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 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 537.46, ALogP 5.96, HBA 6, HBD 1, PSA 68.1, QED 0.29
Compound (SMILES): COc1ccc(CCNC(=O)C(Sc2ccccn2)c2ccccc2)cc1OC
InChIKey: HCCSGHHLWWBVIR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.52, ALogP 4.29, HBA 5, HBD 1, PSA 60.45, QED 0.54
Compound (SMILES): Cc1cc(Cl)cc2sc(S)nc12
InChIKey: HRIUCIMVVPGVKM-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  85390 nM (pChEMBL 4.068999767303467)
Descriptors: MW 215.73, ALogP 3.55, HBA 3, HBD 1, PSA 12.89, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NC(C)c1ccccc1
InChIKey: BGZCHRYQXIQVRL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.43, ALogP 3.9, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cl.O=C1/C(=C\c2ccccc2)CN(C(=O)CCN2CCCCC2)C/C1=C/c1ccccc1
InChIKey: RMKOHGCJFBATKK-GLGOHQGWSA-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  84930 nM (pChEMBL 4.071000099182129)
Descriptors: MW 414.55, ALogP 4.44, HBA 3, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(N2CCCCC2)cc1
InChIKey: CTRKVMOLJKPTTM-BVSLBCMMSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 383.54, ALogP 3.78, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC
InChIKey: SQTYMEXLHWQARM-LDADJPATSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.47, ALogP 2.16, HBA 6, HBD 1, PSA 111.29, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(NCCCN(C)C)c3ccccc3n2)cc1
InChIKey: IQTMTVMZPBOYLY-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  10620 nM (pChEMBL 4.973999977111816)
Descriptors: MW 320.44, ALogP 3.97, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): COc1cccc2sc(Nc3nnc(-c4ccccc4)o3)nc12
InChIKey: RUMPVQLLKOXVQY-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.37, ALogP 4.1, HBA 7, HBD 1, PSA 73.07, QED 0.61
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NN=Cc1ccc(N(CCCl)CCCl)cc1
InChIKey: RALUPMDCOQIOIS-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 462.33, ALogP 3.48, HBA 6, HBD 2, PSA 95.14, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NN=c2c(=O)c3ccccc3c2=O)cc1
InChIKey: AXOOESXMEBPJHY-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 308.29, ALogP 0.69, HBA 5, HBD 1, PSA 84.83, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccc(F)cc1
InChIKey: VBLPDJMOBMUMFX-FMIVXFBMSA-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 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: YPNOBPYZXOOSOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 305.36, ALogP 1.91, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: OIUXUISHRLJKGO-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 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3ccccc3c2)c1
InChIKey: XZBSUSLRCLANIF-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(C(N)Cc2ccccc2)cs1
InChIKey: LVKPYKHFSNBMAL-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.46, ALogP 4.04, HBA 5, HBD 3, PSA 89.27, QED 0.61
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O
InChIKey: HXFMSYZBYSMMKR-GTEDWBNGSA-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  19800 nM (pChEMBL 4.703000068664551)
Descriptors: MW 604.48, ALogP 5.49, HBA 4, HBD 0, PSA 78, QED 0.29
Compound (SMILES): S=C(NCc1ccncc1)Nc1ccccc1
InChIKey: VUGOCNWJAQLFOT-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 243.34, ALogP 2.57, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3cccc4ccccc34)nc(=O)n1CC2
InChIKey: NVRLQZKRVZANTH-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 399.45, ALogP 4.38, HBA 6, HBD 1, PSA 65.38, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)C(=O)c2csnn2)cc1
InChIKey: VAIVHMHFCAXSBU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 430.92, ALogP 3.16, HBA 6, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCN1CCOCC1
InChIKey: FQCUBETZWDDTNR-RKBFCLKKSA-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  2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 654.25, ALogP 3.71, HBA 6, HBD 2, PSA 107.21, QED 0.43
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1F
InChIKey: BSGRDNDUWFRCCE-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  16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 392.45, ALogP 3.02, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1ccccc1
InChIKey: WKUCAPVZVIGYRU-HMMYKYKNSA-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 336.44, ALogP 3.12, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(=O)n3c(nc2c1)C(Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2cc1-3
InChIKey: YENQUTZFBXRVBM-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.52, ALogP 4.89, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: LKRWPKBUJKARQO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 512.99, ALogP 7.37, HBA 6, HBD 1, PSA 59.81, QED 0.24
Compound (SMILES): CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N(C)C)cc4)cn23)c1
InChIKey: OZGQNKAPFKHVKJ-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 > 89184 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.47, ALogP 4.51, HBA 5, HBD 1, PSA 66.71, QED 0.38
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)NC1=NCCS1
InChIKey: ZPVOJNWKXNOTAX-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 305.4, ALogP 1.66, HBA 4, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): Cc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(F)cc1
InChIKey: OQQWQSKMHFQYPY-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 332.38, ALogP 4.91, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cccc(C(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1
InChIKey: XIRQXJPTUNGKPZ-UHFFFAOYSA-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  426.82 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.46, ALogP 1.67, HBA 5, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): COc1ccc(Cc2c(-c3ccc(C)cc3)nc3ccc(Cl)cn23)c(C)c1
InChIKey: GSZNPIJCPWBSHQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 376.89, ALogP 5.87, HBA 3, HBD 0, PSA 26.53, QED 0.44
Compound (SMILES): CN(C(=O)c1cccc(Br)c1)c1nc2ccccc2s1
InChIKey: WIGOGBLAERMWLU-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 347.24, ALogP 4.34, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OCc2ccccc2)cc1
InChIKey: SZNDYPYOMPYSGG-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 337.81, ALogP 5.17, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3c(F)cccc3F)sc2c1
InChIKey: DJPSJCCCRUZNKU-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 368.39, ALogP 3.23, HBA 5, HBD 1, PSA 76.13, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: LPRGQFUDCWDVQP-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  70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 430.91, ALogP 2.64, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): CC(CNC(=O)C1CCCCC1C(=O)O)c1ccccc1
InChIKey: INZTYXSLGLFGIE-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 > 1108 nM (pChEMBL 5.954999923706055)
Descriptors: MW 289.37, ALogP 2.8, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1
InChIKey: IFMBFHZZIVZGTG-UFFVCSGVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.11, ALogP 5.51, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIKey: UMLQAEPWCGKREQ-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 497.55, ALogP 4.13, HBA 8, HBD 2, PSA 115.85, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: GGZFYSSQFBVNDT-LICLKQGHSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 264.29, ALogP 2.74, HBA 5, HBD 1, PSA 63.3, QED 0.45
Compound (SMILES): CCCCCCC(Cl)(Cn1ccnc1)c1ccccc1.O=[N+]([O-])O
InChIKey: JAPJEKLDUNGDQA-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8412 nM (pChEMBL 5.079999923706055)
Descriptors: MW 290.84, ALogP 4.99, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)Nc1ccccc1
InChIKey: SXTUXOGXWDDQNV-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 > 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 353.41, ALogP 3.36, HBA 5, HBD 3, PSA 96.01, QED 0.66
Compound (SMILES): Cn1cccc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: AKPWXMAPOSKZGT-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 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 291.76, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
InChIKey: VEPZOLKTNZOTTQ-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 288.44, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Nc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1)c1ccccc1
InChIKey: BHDAMKVNQJWSOM-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 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.97, ALogP 5.06, HBA 6, HBD 2, PSA 88.16, QED 0.45
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: KPDBOOSYEYBVRM-TXHMWKTDSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  4591 nM (pChEMBL 5.3379998207092285)
Descriptors: MW 805.86, ALogP 2.82, HBA 14, HBD 2, PSA 194.96, QED 0.17
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccncc1
InChIKey: VPSZCYAXDIZJAZ-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 385.35, ALogP 4.61, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)C1=O
InChIKey: MEUUAOBDTAVZNS-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  2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 442.56, ALogP 3.34, HBA 4, HBD 1, PSA 55.89, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cscn1.O=C(O)C(F)(F)F
InChIKey: UAMIMQAPJHEEGH-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  33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 371.47, ALogP 1.85, HBA 6, HBD 2, PSA 83.02, QED 0.72
Compound (SMILES): COc1ccc(CNc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1
InChIKey: ZCPKUNNIYNVPLZ-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 393.44, ALogP 3.1, HBA 7, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1CN1CCOCC1
InChIKey: QCPGDOTWXLJKAI-AWQFTUOYSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.84, ALogP 0.48, HBA 11, HBD 2, PSA 149.58, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccc3)nc(=O)n1CC2
InChIKey: ZUJCFONZTYFDMR-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 363.42, ALogP 3.1, HBA 6, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccn3C)sc2c1
InChIKey: MEKTUIXWLTWRRE-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 313.43, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: ZQJCTDLYCSQTSM-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  27 nM (pChEMBL 7.568999767303467)
Descriptors: MW 453.49, ALogP 2.6, HBA 4, HBD 3, PSA 80.47, QED 0.55
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccncc3)s2)cc1
InChIKey: BOOQPWYDXOVPAI-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 353.43, ALogP 3.35, HBA 7, HBD 1, PSA 91.56, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: LASXIPZYIUPGHN-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 435.4, ALogP 5.76, HBA 3, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccco1.O=C(O)C(F)(F)F
InChIKey: XAAFNKATMPIMBI-UQKRIMTDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  190 nM (pChEMBL 6.7210001945495605)
Descriptors: MW 368.44, ALogP 2.38, HBA 5, HBD 2, PSA 83.27, QED 0.72
Compound (SMILES): COc1ccccc1CNc1nc(Nc2cccc(-c3cnco3)c2)c2sccc2n1
InChIKey: JEZCNIZSAYSZJQ-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  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 429.51, ALogP 5.71, HBA 8, HBD 2, PSA 85.1, QED 0.34