lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
InChIKey: ZGEPBEZNBKLBQM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 318.42, ALogP 4.52, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)C(c3ccccc3)c3ccccc3)nc12.Cl
InChIKey: HHQWPZJDRRELGB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15093 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.62, ALogP 5.42, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: XTZFJILBZYFWTA-CQSZACIVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.44, ALogP 3.33, HBA 5, HBD 3, PSA 113.18, QED 0.52
Compound (SMILES): Cc1cccnc1N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: RZNFQZYLTPTKNV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.23, ALogP 4.73, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C)o2)c1
InChIKey: WPNRKSLKGMWAJF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.35, ALogP 2.73, HBA 6, HBD 1, PSA 94.84, QED 0.81
Compound (SMILES): CCc1c2c(nc3cccc(C(C)C)c13)-c1cccc(=O)n1C2
InChIKey: RUGKMAFTFDWTJG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.39, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2oc(-c3ccccc3)c(Br)c2c1O
InChIKey: HSRCLZZBSKZNHY-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 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 379.12, ALogP 4.38, HBA 6, HBD 1, PSA 119.65, QED 0.53
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(O)nc2c1
InChIKey: WINQACFRSJBHQY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.56, ALogP 4.68, HBA 7, HBD 1, PSA 79.96, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cnc(NO)nc2)cc1
InChIKey: WYIJGMIZURWDMH-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.2, ALogP 1.85, HBA 6, HBD 2, PSA 101.18, QED 0.62
Compound (SMILES): Fc1ccc(C2c3cccn3CCN2C(S)=Nc2cccc(Br)c2)cc1
InChIKey: XDDCEHSXZIYQLG-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.35, ALogP 5.41, HBA 2, HBD 1, PSA 20.53, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: MLEJCMBLQQWZQP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 27.63, QED 0.48
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(OCc4ccccc4)nc32)c1
InChIKey: PVWHDIAJYSFNBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.13, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: ZXNOSPMPGHQIIB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 2.03, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): Nc1cc(-c2ccccc2)cnc1O
InChIKey: JSSSQWQWNRHJCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 186.21, ALogP 2.04, HBA 3, HBD 2, PSA 59.14, QED 0.72
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: LWSGGBWBLKIKAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 557.68, ALogP 4.56, HBA 7, HBD 1, PSA 104.73, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: DJSZRCMWDDNULT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.78, ALogP 4.47, HBA 3, HBD 1, PSA 55.37, QED 0.73
Compound (SMILES): O=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(F)c(F)cc2c1=O
InChIKey: HXOKIQCTQSFSFF-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 = 4357 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.34, ALogP 3.85, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21
InChIKey: HZDWUFVPOVFKQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibiton Assay: IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate for ALDH3A1. The assays were performed on a Beckman DU-640 spectrophotometer at various concentrations of inhibitors ranging from 50 nM to 250 μM following a 1 minute pre-incubation. There was no pre-incubation time-dependence to the inhibition. All reactions were initiated by the addition of the aldehyde substrate. The inhibition curves were fit to the Logistic four parameter IC50 equation using the SigmaPlot (v11, StatSys). We characterized the mode of inhibition using steady-state kinetics through co-variation of inhibitor and substrate concentrations. The steady state kinetic measurements were performed in 100 mM Na2HPO4 buffer, pH 7.5. The reaction mixture contained 10 nM ALDH3A1, varied benzaldehyde (50 μM-800 μM; fixed NADP+, 1.5 mM) and varied inhibitor concentrations. In all cases−including the control reactions lacking inhibitors, the final reaction mixture contained 2% (v/v) DMSO. The reaction was initiated by addition of substrate and the initial rate of product formation was determined on a Beckman DU-640.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.36, ALogP 1.45, HBA 6, HBD 1, PSA 96.8, QED 0.62
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3cccnc3)cc2)no1
InChIKey: QLZBHFACODODDB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.3, ALogP 5.83, HBA 6, HBD 1, PSA 90.14, QED 0.39
Compound (SMILES): COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1
InChIKey: RZYSPXGJWXYPRK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 4.27, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(O)nc2cc1C
InChIKey: WAJDHSGOJYKBSX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.56, ALogP 2.55, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc2ccccc12
InChIKey: NDWUIZBWDDNPSM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.44, ALogP 4.64, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): Cc1cccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1
InChIKey: KKUDDOGQFHDNQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.41, ALogP 5.17, HBA 6, HBD 0, PSA 65.74, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc(Br)ccc1Cl
InChIKey: NMZCCXMWEORAPM-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 533.25, ALogP 5.97, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc3ccccc3c(=O)n21
InChIKey: FQLWPRIXQKTKDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.34, ALogP 3.35, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NUMCRIOOLGEOTN-TUDCREIJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 583.66, ALogP 4.85, HBA 6, HBD 0, PSA 84.99, QED 0.29
Compound (SMILES): CCCC1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
InChIKey: KUYYOXODJIMUIN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.49, ALogP 4.07, HBA 4, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1nccs1
InChIKey: ZJQDZYGXORTRFV-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.48, ALogP 4.48, HBA 6, HBD 1, PSA 67.77, QED 0.41
Compound (SMILES): Cc1cc(C)c2c(N)c(S(=O)(=O)c3ccccc3)sc2n1
InChIKey: UEHDDFIWOAZFQF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): CCc1ccc(N2C(=O)c3sc4nnc(-c5ccccc5)c(=O)n4c3C2=O)cc1
InChIKey: UZPXTJQGCSSNCT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.44, ALogP 3.18, HBA 7, HBD 0, PSA 84.64, QED 0.49
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1.Cl
InChIKey: SEMFWFZGNZOWMF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.5, ALogP 2.66, HBA 5, HBD 2, PSA 94.74, QED 0.6
Compound (SMILES): CCc1ccc2nc(O)c(C3C(C#N)=C(N)Oc4c3ccc3cccnc43)cc2c1
InChIKey: CZMDPSYGJSHWDV-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.43, ALogP 4.27, HBA 6, HBD 2, PSA 105.05, QED 0.53
Compound (SMILES): CCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIKey: OPNSQROIYSQIMR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.55, ALogP 3.76, HBA 8, HBD 1, PSA 145.39, QED 0.59
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nc(-c2cccs2)cs1
InChIKey: IAIWTKHQTLQQMR-UHFFFAOYSA-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 350.85, ALogP 4.54, HBA 5, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CCOc1cnc(-c2c(-c3c(Cl)cccc3Cl)noc2C)o1
InChIKey: CZBJFGOAKQCYCO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.18, ALogP 5.01, HBA 5, HBD 0, PSA 61.29, QED 0.67
Compound (SMILES): CN(C)c1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: FLEAEGYJLVDCMW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.25, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=C(CC(C)C)CC(C)C)cc2)cc1
InChIKey: DRBAGKPKHGOLGH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.64, ALogP 4.99, HBA 4, HBD 1, PSA 78.84, QED 0.4
Compound (SMILES): CCCC/C(C)=C/[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: ODYSAWYGZWJOPM-VYNOCKSYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.51, ALogP 6.38, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: KCTVFQLEIJFNLZ-NDUUIVGLSA-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 297.34, ALogP 4.08, HBA 4, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl
InChIKey: AVKVIDQMZOSMPL-ZSOIEALJSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 435.87, ALogP 3.5, HBA 7, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): COC(=O)C1(CC(C)C)C=C2C(=C(C(C)C)C(=O)C2C)CN1
InChIKey: KOTUBKRFOASNRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.42, ALogP 2.65, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): c1ccc2c(c1)nnn1c3ccccc3nc21
InChIKey: KPCXPWQRKNQBMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.24, ALogP 2.43, HBA 4, HBD 0, PSA 43.08, QED 0.46
Compound (SMILES): COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIKey: HWEWRECTQFLKFW-NTEUORMPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.37, ALogP 2.38, HBA 6, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): C/C(=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1)N(C)C
InChIKey: NBRYKMCQPHIWOQ-LGMDPLHJSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.38, ALogP 3.18, HBA 5, HBD 0, PSA 79.05, QED 0.48
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1
InChIKey: OAVQZZQHOLUQNB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.87, ALogP 5.47, HBA 4, HBD 2, PSA 80.57, QED 0.54
Compound (SMILES): Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br
InChIKey: MHPZZZZLAQGTHT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.23, ALogP 1.78, HBA 4, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): CCOc1ccccc1-c1nnc(S)o1
InChIKey: VTXLLACKNPVAJW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.27, ALogP 2.42, HBA 5, HBD 1, PSA 48.15, QED 0.81
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: DEAURHCATALVPR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.37, ALogP 2.33, HBA 6, HBD 2, PSA 89.87, QED 0.47
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: NNYRRVMAQBTSTA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.18, ALogP 4.56, HBA 4, HBD 1, PSA 60.06, QED 0.68
Compound (SMILES): CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2
InChIKey: OTXZAXWDXCBXPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.53, ALogP 4.93, HBA 5, HBD 1, PSA 82.85, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: VLMRMMBFKKBUNP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1
InChIKey: UZYMIKGSXDGGFC-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 501.4, ALogP 3.88, HBA 5, HBD 1, PSA 79.2, QED 0.39
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(C=O)cc2)cc1
InChIKey: MZDSEIRRZDSIKG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
Measurement: EC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 362.45, ALogP 4.92, HBA 5, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1C
InChIKey: BPKAIDOAJPDWJW-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.55, ALogP 4.97, HBA 8, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2ccccc2c1
InChIKey: BCQQHBSOPLVZGY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 3.99, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)cc2oc1=O
InChIKey: ODZQJTCXIUBJQF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.38, ALogP 1.05, HBA 7, HBD 0, PSA 95.28, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccco1
InChIKey: RSPQLIKJLRHLOT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 4.1, HBA 2, HBD 1, PSA 42.24, QED 0.6
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1
InChIKey: KMLJFXVJUCONBM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.4, ALogP 2.97, HBA 6, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)Oc4ccccc4)C3)C2)cc1
InChIKey: DQMIAVFBQMCSQL-QHCPKHFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.47, ALogP 4.05, HBA 4, HBD 0, PSA 56.57, QED 0.81
Compound (SMILES): CN(C(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: YAOKHVRUKIBLAD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.38, ALogP 3.12, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(O)nc2cc1C
InChIKey: HKEAGBXOSPBYHH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.59, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1
InChIKey: UETLLLUUABRGHR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.38, ALogP 4.28, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: NWGLIZMLNUQTOP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.4, ALogP 3.56, HBA 7, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): Cc1nc(NCc2ccco2)c2oc3ccccc3c2n1
InChIKey: WNZRCEWKKLZFBQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.3, ALogP 3.89, HBA 5, HBD 1, PSA 64.09, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1OC
InChIKey: QZVNLRBBNPVAQJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.57, ALogP 4.91, HBA 6, HBD 0, PSA 68.04, QED 0.37
Compound (SMILES): O=C(COC(=O)C1CC2C=CC1C2)NCc1ccco1
InChIKey: NQGDBZQVEPIWHZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.3, ALogP 1.65, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=NC(S)=Nc2ccccc2)c2ccccc2)cc1
InChIKey: KGQQJVZZQBFORJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.54, ALogP 4.34, HBA 3, HBD 2, PSA 70.89, QED 0.38
Compound (SMILES): Cc1cccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)c1
InChIKey: OHHGSUSCJVUVJI-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.33, ALogP 1.54, HBA 5, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): C=CC(=O)Nc1ccc(Br)cc1
InChIKey: ZSBLNRQSHLZWNV-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of CHIKV nsP2 protease by FRET assay
Measurement: IC50 = 1300000 nM (pChEMBL 2.890000104904175)
Descriptors: MW 226.07, ALogP 2.57, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCN(C)C3
InChIKey: CRSWNPJBLZVEBM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.46, ALogP 1.04, HBA 7, HBD 1, PSA 81.22, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCN(Cc1ccccc1)C2
InChIKey: DTWIIKJJMVZEDY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 468.6, ALogP 4, HBA 8, HBD 1, PSA 84.42, QED 0.3
Compound (SMILES): Clc1ccc2oc(-c3ccccn3)nc2c1
InChIKey: AGKFHBUWXYBHSI-UHFFFAOYSA-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 230.65, ALogP 3.54, HBA 3, HBD 0, PSA 38.92, QED 0.64
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O
InChIKey: FDFHGZDQTBXWIJ-GDNBJRDFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.44, ALogP 3.63, HBA 6, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccco1)C2
InChIKey: CAOADUYDEIMVFE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.5, ALogP 3.61, HBA 6, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2n1
InChIKey: FKWDBYYJPGMZMK-FMIVXFBMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.55, ALogP 5.07, HBA 6, HBD 1, PSA 72.92, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1coc2c1C(=O)c1ccccc1C2=O
InChIKey: RIGQMNQRBFVSGV-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.29, ALogP 3.29, HBA 4, HBD 0, PSA 64.35, QED 0.53
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1.Cl.Cl
InChIKey: IDDDVXIUIXWAGJ-LJDSMOQUSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of CDc42
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)sc1C
InChIKey: OLPITMZYTXIQJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.32, ALogP 3.62, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCC2
InChIKey: ZUNCVCXRYKEVJB-UHFFFAOYSA-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 380.5, ALogP 3.59, HBA 6, HBD 1, PSA 89.57, QED 0.82
Compound (SMILES): Clc1cccc(CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: JQXCIIWXBQIVOS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.85, ALogP 4.79, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(C)C2=C(O)CCCC2=N1
InChIKey: PWEJVTSMEIYSQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.39, ALogP 3.1, HBA 6, HBD 1, PSA 82.68, QED 0.81
Compound (SMILES): Sc1nc2cc3ccccc3cc2[nH]1
InChIKey: DDPQKZFRVMYIQG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 200.27, ALogP 3, HBA 2, HBD 2, PSA 28.68, QED 0.54
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CKVKCJQMJFFFBC-OXSWOZIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 605.71, ALogP 5.48, HBA 5, HBD 0, PSA 71.85, QED 0.26
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3)o2)C(=O)N1c1ccccc1
InChIKey: GCPJHIQICJCBRB-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.39, ALogP 3.16, HBA 6, HBD 0, PSA 76.3, QED 0.67
Compound (SMILES): O=C(Nc1nc(COc2ccccc2)cs1)C12CC3CC(CC(C3)C1)C2
InChIKey: QRAASQPZCBBCKR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.5, ALogP 4.88, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIKey: VHARATGHRIWOTN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.45, ALogP 4.18, HBA 6, HBD 1, PSA 83.1, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)s1
InChIKey: VKEYVDPRFIYFDZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 214.29, ALogP 3.6, HBA 2, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(O)nc12
InChIKey: PMLDTBFSZUDTRE-UHFFFAOYSA-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 446.53, ALogP 4.69, HBA 7, HBD 1, PSA 79.96, QED 0.44
Compound (SMILES): COc1ccc(C2=CC(c3sccc3C)n3nnnc3N2)cc1
InChIKey: WFGWLIDUOCENHY-UHFFFAOYSA-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 325.4, ALogP 3.11, HBA 7, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1
InChIKey: KUVYCHRDFZKBHJ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 3.66, HBA 6, HBD 1, PSA 74.48, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(SS(=O)(=O)O)cc1
InChIKey: BSCUBEPIPZPMGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.37, ALogP 2.43, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccco3)n2)cc1
InChIKey: XBUZPCJNKXXPQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.4, ALogP 3.08, HBA 8, HBD 1, PSA 112.14, QED 0.47
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc2c1CCC(C)C2
InChIKey: GEZVNLZOJRJPEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.5, ALogP 3.19, HBA 3, HBD 3, PSA 53.49, QED 0.26