lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: XNWAVXOFYMNWHM-XAYXJRQQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.51, ALogP 2.39, HBA 9, HBD 0, PSA 117.15, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: KHUBWTYTOXSIPC-SJVSIACESA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.42, ALogP 2.63, HBA 8, HBD 5, PSA 174.39, QED 0.12
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCc1cccc(Cl)c1
InChIKey: YNYSTURMCZSFIZ-QGMBQPNBSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.63, ALogP 4.5, HBA 4, HBD 1, PSA 51.05, QED 0.48
Compound (SMILES): C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCO2
InChIKey: MZMSTCBULXIQJK-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 3.41, HBA 5, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O
InChIKey: ZKKUAXMYCWXKSZ-YDZHTSKRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.47, ALogP 3.58, HBA 10, HBD 3, PSA 122.37, QED 0.3
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)s2)ccc1Cl
InChIKey: FERRQCUKQKYPTI-VCHYOVAHSA-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 365.84, ALogP 3.38, HBA 6, HBD 2, PSA 74.16, QED 0.63
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl
InChIKey: HPANKOAMAZQKDA-SRZZPIQSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 31180 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.86, ALogP 4.62, HBA 4, HBD 3, PSA 86.86, QED 0.33
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: KPURNVUPLBEYBB-WKIKZPBSSA-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 426.48, ALogP 3.98, HBA 6, HBD 2, PSA 76.88, QED 0.35
Compound (SMILES): OC(C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1)COc1ccccc1
InChIKey: OAHORWXWNJJTCJ-QPLCGJKRSA-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 450.56, ALogP 3.48, HBA 7, HBD 2, PSA 76.21, QED 0.39
Compound (SMILES): CN(C)c1ccc(/N=c2/sc3ccccc3n2C)cc1
InChIKey: CFYDYDSEOZWOKG-WUKNDPDISA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 283.4, ALogP 3.54, HBA 4, HBD 0, PSA 20.53, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1Br
InChIKey: KIMCEDHUGFCYEE-VGOFMYFVSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1cs/c(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccco1
InChIKey: JPVZUGDUFVAUOB-VXPUYCOJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.53, ALogP 2.75, HBA 7, HBD 0, PSA 77.04, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)o2)cc1OC
InChIKey: JTWREOGTSQWISL-XDHOZWIPSA-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 359.38, ALogP 1.9, HBA 7, HBD 1, PSA 85.53, QED 0.63
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZOADMRKHABFCQA-MKMNVTDBSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 358.15, ALogP 1.69, HBA 8, HBD 1, PSA 128.2, QED 0.49
Compound (SMILES): CC(/C=C(\O)c1ccccc1)=N\c1cccc(O)c1
InChIKey: IETCXMKUYJHABB-OGLSOCIUSA-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 253.3, ALogP 4.08, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): NC(=O)c1cc2ccc(O)cc2o/c1=N\Cc1ccccc1
InChIKey: JNEUHMVWSPIIEB-ZPHPHTNESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 2.34, HBA 4, HBD 2, PSA 88.82, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O
InChIKey: AEAJAFKVDVPSKY-SZXQPVLSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.49, ALogP 3.54, HBA 7, HBD 2, PSA 139.2, QED 0.5
Compound (SMILES): Cc1cccc(N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: AQSOZKVNPGTRAZ-OVCLIPMQSA-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  35996 nM (pChEMBL 4.443999767303467)
Descriptors: MW 258.28, ALogP 2.56, HBA 5, HBD 4, PSA 85.08, QED 0.39
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: RZLDQCPWBBEYSG-OVCLIPMQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.27, ALogP 1.91, HBA 7, HBD 1, PSA 115.04, QED 0.45
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: WMVOYUMBLZZIIS-FSJBWODESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.32, ALogP 4.3, HBA 6, HBD 2, PSA 96.59, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: SVXPZUCBUPMPKL-JVWAILMASA-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 410.47, ALogP 5.26, HBA 4, HBD 1, PSA 63.83, QED 0.35
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: QJXZWTJGKKYBCR-SSDVNMTOSA-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 439.59, ALogP 4.55, HBA 7, HBD 2, PSA 83.03, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2Cl)s1
InChIKey: WUBDEBMJRSRELF-MKMNVTDBSA-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 301.15, ALogP 4.71, HBA 4, HBD 0, PSA 55.5, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: XAMJYUMTODNNNF-QPSGOUHRSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 534, ALogP 3.56, HBA 4, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): Fc1ccccc1-c1ccc(/C=N/Nc2nc3ccccc3[nH]2)o1
InChIKey: LHFWMINOWZHNGG-RGVLZGJSSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.33, ALogP 4.41, HBA 4, HBD 2, PSA 66.21, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)o1
InChIKey: RRFFYTHKGKKIJK-GIDUJCDVSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.13, ALogP 2.53, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: INQPNHFKCIHJTC-CPNJWEJPSA-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 312.44, ALogP 2.75, HBA 3, HBD 2, PSA 39.66, QED 0.51
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCCO2
InChIKey: VBXPWAJJPXKHBI-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 3.4, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/C=C/c1ccco1
InChIKey: MUSJFLNMBQBELM-JLALNBPMSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 297.34, ALogP 2.77, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: DHJHXGUOVSKGMP-MHWRWJLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 2.88, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): C/N=C1/S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1C
InChIKey: NAZRLAPRFAUAEY-NIQTYAIASA-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 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NKOYTTWZDJNKOM-AFUMVMLFSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 431.29, ALogP 4.82, HBA 4, HBD 1, PSA 67.24, QED 0.37
Compound (SMILES): Cc1cc(O)ccc1/N=C/c1c(C(F)(F)F)n[nH]c1O
InChIKey: HHIDBKPOXBPKFC-FZSIALSZSA-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 285.23, ALogP 2.9, HBA 4, HBD 3, PSA 81.5, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)C(C)(C)C
InChIKey: BTWCGUSSPMYFJJ-MOHJPFBDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.47, ALogP 1.95, HBA 8, HBD 0, PSA 104.26, QED 0.46
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1
InChIKey: KZEADLVWXDALNK-ZZEZOPTASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.34, ALogP 2.49, HBA 6, HBD 2, PSA 107.28, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIKey: YOVABDCRZCCORI-BQYQJAHWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.19, ALogP 3.9, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccncc2)c1O)CCCC3
InChIKey: NARWFDHOCNXDML-SRZZPIQSSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.36, ALogP 3.94, HBA 6, HBD 1, PSA 101.76, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2cccc(C)c2)nc1C
InChIKey: SLBIKVJTOIOCCT-CXUHLZMHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.39, ALogP 3.38, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2s1
InChIKey: JUFTZTOABUZIDE-YIERNNEGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.37, ALogP 4.41, HBA 4, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: SPKHEQRHPVZIPW-RCCKNPSSSA-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 366.47, ALogP 3.13, HBA 7, HBD 1, PSA 65.88, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c(O)c1
InChIKey: SWEUKFQMZLSQHS-YZSQISJMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.59, ALogP 3.81, HBA 7, HBD 3, PSA 120.33, QED 0.29
Compound (SMILES): COc1ccc(N/N=C/c2c(C(=O)O)ccc3ccccc23)cc1
InChIKey: LPJRVDPDVMVRRE-UDWIEESQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.35, ALogP 3.99, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): COc1cccc(C(=O)N/N=C(/c2ccccc2)c2ccccn2)c1
InChIKey: MDECPEJRIVFAAD-QOCHGBHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 331.38, ALogP 3.27, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(N)=S
InChIKey: BOHBMSDOSSIYSK-OMCISZLKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.22, ALogP 2.53, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): O=C(N/N=C\c1cc(Cl)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RVUJQYRYUXXFNM-BKUYFWCQSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 421.91, ALogP 2.98, HBA 5, HBD 2, PSA 99.07, QED 0.57
Compound (SMILES): C/C(=N\c1ccc(O)cc1)c1sc2ccccc2c1O
InChIKey: YQOVLZRFLVGMEZ-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.35, ALogP 4.45, HBA 4, HBD 2, PSA 52.82, QED 0.68
Compound (SMILES): O=C1CCC/C(=N/Nc2ccc(Cl)cc2)C1
InChIKey: JXNOLRGMLTVKMK-PTNGSMBKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.7, ALogP 3.25, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1cccs1
InChIKey: OWKAHRHEDRVZBK-MDWZMJQESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 242.31, ALogP 3.07, HBA 4, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C(C#N)=N/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KDRGIKMPAHJJKV-XDJHFCHBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.3, ALogP 2.78, HBA 7, HBD 1, PSA 117.62, QED 0.38
Compound (SMILES): Oc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12
InChIKey: DBHUVHSADUHVTP-XDHOZWIPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.32, ALogP 4.05, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): Cn1c(/N=C/c2c(O)ccc3ccccc23)nc2ccccc21
InChIKey: RVIQFZNHDLEALN-UDWIEESQSA-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  9600 nM (pChEMBL 5.01800012588501)
Descriptors: MW 301.35, ALogP 4.18, HBA 4, HBD 1, PSA 50.41, QED 0.56
Compound (SMILES): Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIKey: XYTTUUGZACDZAR-NKFKGCMQSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 408.5, ALogP 4.43, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): C/C(=N\c1cccc(C)c1)c1sc2ccccc2c1O
InChIKey: WDGGDHCOGSHKMB-LDADJPATSA-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 dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 281.38, ALogP 5.06, HBA 3, HBD 1, PSA 32.59, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/n3c(C)nc4ccccc4c3=O)c2O)cc1
InChIKey: CORYOKCOEAMUFL-WSDLNYQXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 3.1, HBA 7, HBD 1, PSA 85.3, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3ccncc3)c3ccccc3n2)cc1
InChIKey: ZPFXHTBDRLJLTR-OEAKJJBVSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  7970 nM (pChEMBL 5.098999977111816)
Descriptors: MW 339.4, ALogP 4.45, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): CCc1ccc2oc(-c3cc(/N=C/c4cccc(OC)c4O)ccc3O)nc2c1
InChIKey: IAHSRJQCARUBRI-ZMOGYAJESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.42, ALogP 5.23, HBA 6, HBD 2, PSA 88.08, QED 0.46
Compound (SMILES): CCC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: HYMFXVNMIAPJKO-HYARGMPZSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83285 nM (pChEMBL 4.078999996185303)
Descriptors: MW 358.44, ALogP 3.74, HBA 6, HBD 2, PSA 101.98, QED 0.47
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-WOFUFUJRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  16101 nM (pChEMBL 4.793000221252441)
Descriptors: MW 319.45, ALogP 4.77, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): CCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2
InChIKey: MKORWELFCGDNJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 3.45, HBA 5, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): Oc1ccccc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: DQKPHLGVAIUODJ-XSFVSMFZSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1
InChIKey: HYPZVKZERUOBFB-VIZOYTHASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.39
Compound (SMILES): C/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1.Cl
InChIKey: GUERAMKHLWQIEJ-SJDTYFKWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.39, ALogP 3.86, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCCCC3)o1
InChIKey: LKJHUYQTJNIIFZ-VCHYOVAHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.38, ALogP 4.54, HBA 4, HBD 0, PSA 49.29, QED 0.6
Compound (SMILES): NC(=O)/C(=N\OC(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: KKFZRIDKMCABNX-DEDYPNTBSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  20982.88 nM (pChEMBL 4.677999973297119)
Descriptors: MW 420.24, ALogP 3.21, HBA 7, HBD 1, PSA 107.78, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: FTPOXDJGWYXGRB-HWPLOXAPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.38, ALogP 4.11, HBA 5, HBD 1, PSA 97.74, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2C1c1cccs1
InChIKey: DWCQXZSEATZNGJ-JXAWBTAJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.55, ALogP 3.59, HBA 8, HBD 0, PSA 73.8, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)cc1
InChIKey: TWWILJHCLWPXSB-HZHRSRAPSA-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 377.44, ALogP 3.51, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc2c1OCCO2
InChIKey: MRECZZVLPOUDSN-IPPBACCNSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 32872 nM (pChEMBL 4.480000019073486)
Descriptors: MW 553.95, ALogP 4.48, HBA 6, HBD 1, PSA 97.3, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1O
InChIKey: ZZLAGWORHMFDPQ-KOEQRZSOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.47, ALogP 4.48, HBA 6, HBD 1, PSA 88.2, QED 0.36
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)c1O
InChIKey: SHKPGEAUAUBOMX-AUEPDCJTSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.44, ALogP 4.52, HBA 7, HBD 2, PSA 79.63, QED 0.4
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1cccc(Cl)c1Cl
InChIKey: PEWIQCXQGPNESB-GIDUJCDVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 19990 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.14, ALogP 2.11, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C2\CC3CC=CC23)c([N+](=O)[O-])c1
InChIKey: GCEQJUADWFNJDR-NTCAYCPXSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.26, ALogP 2.87, HBA 6, HBD 1, PSA 110.67, QED 0.52
Compound (SMILES): Oc1cccc(/C=N/Nc2cccc3cccnc23)c1
InChIKey: QZWAXTKQEOEKLZ-WOJGMQOQSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): O=C(O)c1cccc(N/N=C/C2=C(Cl)c3cc(Cl)ccc3SC2)c1
InChIKey: AGVUNFQPIWHNIU-DNTJNYDQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.27, ALogP 5.19, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(O)cc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: VPOONYWIGVSBME-FLFQWRMESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 4.5, HBA 4, HBD 2, PSA 73.13, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)ccc1Cl
InChIKey: OWKUHKATGLRDHZ-AWQFTUOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 31026 nM (pChEMBL 4.510000228881836)
Descriptors: MW 386.75, ALogP 4.05, HBA 7, HBD 2, PSA 130.86, QED 0.37
Compound (SMILES): Oc1ccc(Br)cc1/C=N/n1cnc2ccccc21
InChIKey: VUPLVNXXLZLDAX-CAOOACKPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.16, ALogP 3.39, HBA 4, HBD 1, PSA 50.41, QED 0.74
Compound (SMILES): CC1=C(C)/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: HBNYMWXXUGEESV-SQFISAMPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.33, ALogP 2.22, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: JCHNLKWQETXWGW-CAOOACKPSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 378.41, ALogP 0.79, HBA 9, HBD 4, PSA 127.51, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XLOFTZPVFHISJO-BUVRLJJBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.4, ALogP 4.06, HBA 4, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ncccc12)c1cccc(Br)c1
InChIKey: GKUPVDUJJGVFGI-KEBDBYFISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.21, ALogP 3.47, HBA 4, HBD 2, PSA 74.58, QED 0.55
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCC3)/C1=N/Nc1cccc(Cl)c1
InChIKey: CLBYWVGOVKLLAU-UNOMPAQXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.75, ALogP 1.29, HBA 6, HBD 2, PSA 88.38, QED 0.81
Compound (SMILES): CC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: WZQKAYDNQHZEQS-SILNSSARSA-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 340.38, ALogP 1.42, HBA 6, HBD 1, PSA 97, QED 0.82
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccccc3F)c3ccccc23)cc1
InChIKey: HJSYMFSLQFSSPA-DHRITJCHSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O
InChIKey: LPGGQSCGNNJPPA-LICLKQGHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.4, ALogP 3.02, HBA 6, HBD 3, PSA 109.02, QED 0.31
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)c(C)c1
InChIKey: SQJSGUXHLPYCJY-XAYXJRQQSA-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 = 1798 nM (pChEMBL 5.75)
Descriptors: MW 474.54, ALogP 4.68, HBA 5, HBD 2, PSA 112.9, QED 0.56
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1
InChIKey: DJZSZXWNCAOMDQ-YDZHTSKRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.81, ALogP 4.7, HBA 5, HBD 2, PSA 87.99, QED 0.27
Compound (SMILES): Cc1no[n+]([O-])c1COc1cccc(/C=N/Nc2nncn2N)c1
InChIKey: VIWWALJGIWUWAQ-GIDUJCDVSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.31, ALogP -0.05, HBA 10, HBD 2, PSA 143.32, QED 0.28
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cc2c(ccc3ccccc32)o1
InChIKey: BYOYASAICAHUNR-SKRBABGKSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 340.38, ALogP 5.02, HBA 3, HBD 1, PSA 54.6, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1
InChIKey: PAOMXTMEGYGJOW-SRZZPIQSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.39, ALogP 2.97, HBA 6, HBD 4, PSA 107.08, QED 0.32