lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(C(=O)Cc2ccc(F)cc2)c(O)cc1O
InChIKey: UXNPREOAQGSYKG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.29, ALogP 3.22, HBA 3, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CCC(c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1C1CCCCC1)N(C)C
InChIKey: LLHYUECVYJJZJW-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 461.04, ALogP 5.05, HBA 7, HBD 1, PSA 86.84, QED 0.55
Compound (SMILES): CCOCCCNC(=O)CN1C(=O)CSc2ccccc21
InChIKey: LMUDARIBNORBIJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.4, ALogP 1.67, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: DCCWNYJXGNAWRL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.95, ALogP 4.55, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): CCOc1ccccc1N(C)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O
InChIKey: XOPNQMTXDCSLQM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 518.66, ALogP 3.25, HBA 8, HBD 0, PSA 101.81, QED 0.48
Compound (SMILES): O=C1NCCN=C1/C=C(\O)c1ccc(Br)cc1
InChIKey: XXYVHGZTZOANBU-XFFZJAGNSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.14, ALogP 1.92, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCc3c[nH]c4ccccc34)c(=O)c2cc1OC
InChIKey: OIMCJJFNQBMZCE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 478.55, ALogP 3.11, HBA 6, HBD 3, PSA 118.21, QED 0.29
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1OC
InChIKey: RWNPPVFNVAFRLG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.59, ALogP 3.24, HBA 8, HBD 1, PSA 115.35, QED 0.32
Compound (SMILES): O=C(OCc1cc(Cl)ccc1OC(F)F)c1ccc([N+](=O)[O-])o1
InChIKey: DQUYKMGTORXLTK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.66, ALogP 3.8, HBA 6, HBD 0, PSA 91.81, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnc(O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(F)cc1
InChIKey: OARXDWGYJKVFGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.44, ALogP 4.25, HBA 5, HBD 2, PSA 92.18, QED 0.53
Compound (SMILES): CC(=O)NC1=C(Nc2ccc(N(C)C)cc2)C(=O)c2ccccc2C1=O
InChIKey: KAJBCQTZGNCAND-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.39, ALogP 2.59, HBA 5, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: CAMIZEHKPUFZKX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.36, ALogP 2.21, HBA 6, HBD 1, PSA 78.62, QED 0.85
Compound (SMILES): Cc1nc2ccccc2c2c1CC(C)S2
InChIKey: RVGBMSYNVQPMRR-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 215.32, ALogP 3.58, HBA 2, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(N(C)C)nc1SC(=N)N
InChIKey: CWDLQHNWBNEQOE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.33, ALogP 0.7, HBA 7, HBD 2, PSA 105.19, QED 0.27
Compound (SMILES): CSc1nc2ccc(NC(=O)c3c(F)cccc3F)cc2s1
InChIKey: ZCZZNKIIZWQCHK-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 336.39, ALogP 4.55, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIKey: IDJQEYJDKDAWDT-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.27, ALogP 2.28, HBA 3, HBD 1, PSA 52.9, QED 0.8
Compound (SMILES): Cc1cc2cc(C=O)c(Cl)nc2cc1C
InChIKey: MRKMNOLGKUJUSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.67, ALogP 3.32, HBA 2, HBD 0, PSA 29.96, QED 0.54
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCc2ccccc21
InChIKey: MVABDODDEINGAW-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.5, ALogP 4.56, HBA 6, HBD 2, PSA 110.57, QED 0.29
Compound (SMILES): Nc1ccc(Cl)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIKey: YZQBKHSSBPICQR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.79, ALogP 0.38, HBA 6, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): COc1cc2c(cc1NC(=O)COc1ccc(Br)cc1C)oc1ccccc12
InChIKey: BYFIBMAOFJQYFH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.29, ALogP 5.68, HBA 4, HBD 1, PSA 60.7, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F
InChIKey: MPIZQZMYDSMDTG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 1.28, HBA 9, HBD 0, PSA 88.12, QED 0.45
Compound (SMILES): OC(COc1ccc2ccccc2c1Br)Cn1cnc(-c2ccccc2)c1
InChIKey: VMQNHFMOHARIMT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.31, ALogP 4.91, HBA 4, HBD 1, PSA 47.28, QED 0.48
Compound (SMILES): O=C(O)CSc1ccc(N=C=S)cc1
InChIKey: HLGOGEXQKKWISO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.29, ALogP 2.6, HBA 4, HBD 1, PSA 49.66, QED 0.49
Compound (SMILES): ON(CCc1ccccn1)Cc1ccccc1
InChIKey: XESWVOYQVZPHKK-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.3, ALogP 2.52, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1cccc2cccnc12
InChIKey: SWSSBWPHRGOYKW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.74, ALogP 4.04, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIKey: VUWARVVMIAAMOY-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: PUBCHEM_BIOASSAY: Complement C1s ELISA. (Class of assay: confirmatory) [Related pubchem assays: 538, 787 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.34, ALogP 2.86, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): C=CC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: FNULLAUTINORCH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.24, ALogP 0.54, HBA 4, HBD 0, PSA 71.52, QED 0.67
Compound (SMILES): CC1(C)Nc2ccccc2C(=O)N1c1ccccc1
InChIKey: BNLNGOMLZZVRRW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.32, ALogP 3.5, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Nc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: SOZFVONLAQIHRF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 248.31, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-n2cnnn2)cc1
InChIKey: DABFEBHKBHRZOH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.28, ALogP 1.91, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)c1
InChIKey: LOAQJBHJJYLAHI-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 538.6, ALogP 2.07, HBA 9, HBD 2, PSA 129.89, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2cncc(Br)c2)CC1
InChIKey: HQWLQMUECXIKCW-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 401.29, ALogP 1.63, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H](C)c3cn([C@H](CO)Cc4ccccc4)nn3)[C@@H]2O)c1
InChIKey: WUZCQWGJCAFCNP-OWFNJGNJSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 544.61, ALogP 4.05, HBA 10, HBD 2, PSA 120.45, QED 0.29
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1
InChIKey: MGZQBFIKMRBTMI-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.56, ALogP 4.09, HBA 5, HBD 1, PSA 54.34, QED 0.59
Compound (SMILES): CCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIKey: YHVRQPXORKMKEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.81, ALogP 1.74, HBA 7, HBD 2, PSA 123.17, QED 0.82
Compound (SMILES): COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1
InChIKey: JSLNRTHXUFBLGR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.46, ALogP 2.99, HBA 7, HBD 2, PSA 93.45, QED 0.49
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)OCO4)nc2n1
InChIKey: SYUZODGKJTZKHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.3, ALogP 1.72, HBA 7, HBD 1, PSA 90.64, QED 0.77
Compound (SMILES): N#CN(Cc1ccccc1)Cc1ccccc1
InChIKey: GJAHYSLBRZODMY-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 222.29, ALogP 3.17, HBA 2, HBD 0, PSA 27.03, QED 0.59
Compound (SMILES): COCCNC(=O)c1sc2nc(-c3ccccc3)cn2c1C
InChIKey: STMKVKNLRVBZLL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.4, ALogP 2.75, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N2CCN(C)CC2)cc1
InChIKey: SUMQDSSTZMMGCQ-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 498.53, ALogP 3.01, HBA 5, HBD 1, PSA 90.03, QED 0.68
Compound (SMILES): CCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccco1)CC(C)(C)OC3
InChIKey: GBIJWJNEGUUTDX-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.46, ALogP 3.24, HBA 7, HBD 1, PSA 86.36, QED 0.74
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccc(NC(=O)/C=C/c5cc(OC)c(OC)c(OC)c5)cc24)CCCC3)cc1OC
InChIKey: XHJLUGRZQJCBHT-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 569.66, ALogP 6.55, HBA 8, HBD 2, PSA 100.17, QED 0.21
Compound (SMILES): Cc1ccccc1OCc1nc(-c2cccnc2)no1
InChIKey: GVGSZMQJNKGSJY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.29, ALogP 3.02, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1
InChIKey: IPCBCSZQVNQBLQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.58, ALogP 5.44, HBA 6, HBD 1, PSA 72.95, QED 0.37
Compound (SMILES): Cc1ccc(SCN2CCCCC2)cc1.O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: FJHZCTHZJUERHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.94
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)cc(OC)c1OC
InChIKey: GIUFEZFBHMLWEW-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 464.52, ALogP 3.23, HBA 6, HBD 0, PSA 77.54, QED 0.53
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)N(C)C)cc1
InChIKey: QAODNASOOKMGMA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 85605 nM (pChEMBL 4.070000171661377)
Descriptors: MW 405.52, ALogP 1.98, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): Cc1ccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: XGOJPDLATQWJFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.56, ALogP 2.99, HBA 5, HBD 0, PSA 70.05, QED 0.75
Compound (SMILES): COc1ccc2c(c1)-c1nc(N)sc1CC2
InChIKey: VJJQBKMQAKBKDC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 23797 nM (pChEMBL 4.619999885559082)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1
InChIKey: PZSATOPKSOJZDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.61, ALogP 4.66, HBA 5, HBD 2, PSA 108.72, QED 0.34
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccncc3)s2)c(Br)c1
InChIKey: ALBLBEYTSRJPPH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.24, ALogP 4.41, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1cccc(NC(=O)c2cccc(Br)c2)c1
InChIKey: JDOACBKTTKGJAU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.27, ALogP 4.83, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIKey: WXEQXKIVKNSZRD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.53, ALogP 5.06, HBA 6, HBD 0, PSA 64.55, QED 0.42
Compound (SMILES): CC1(C)CCCC2=C1CC1C(=O)N(c3ccccc3)C(=O)C1C2
InChIKey: HUIBWWOGCNJTFS-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 309.41, ALogP 4.09, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COCCN(C(=O)CCCC(=O)Nc1ccccn1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIKey: MLYSZFKYFZAMJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.64, ALogP 4.16, HBA 5, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)COc2nc(N(C)C)nc(N(C)C)n2)cc1
InChIKey: IJCSPQRHUXNEIU-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 346.39, ALogP 1.03, HBA 8, HBD 1, PSA 92.71, QED 0.79
Compound (SMILES): CCOC(=O)/C(=C\c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1
InChIKey: MSNVTPVXNQSCLH-UNOMPAQXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.49, ALogP 4.92, HBA 7, HBD 1, PSA 85.36, QED 0.18
Compound (SMILES): CCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIKey: JFLMIPBPOKEBOC-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 485.48, ALogP 3.04, HBA 7, HBD 1, PSA 105.67, QED 0.6
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: QZTLGLAWYOAVJC-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.62, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)C1c1ccccn1
InChIKey: QLAJVSYJJIHOSR-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 427.93, ALogP 4.05, HBA 5, HBD 1, PSA 73.74, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccccc3F)ccc12
InChIKey: LQRQFQUFIWGJOH-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 385.35, ALogP 2.8, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): Cc1ncc(CN2CCN(CCc3ccccc3)C(CCO)C2)s1
InChIKey: BMALOJBCKMELGS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.51, ALogP 2.56, HBA 5, HBD 1, PSA 39.6, QED 0.84
Compound (SMILES): O=C1N=C(c2ccccc2)S/C1=C\c1cccs1
InChIKey: NWASVBKZJPXEAH-XFXZXTDPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.37, ALogP 3.81, HBA 3, HBD 0, PSA 29.43, QED 0.78
Compound (SMILES): NC(CO)(CO)CO.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O
InChIKey: QGKXWPVAWCQTEQ-IDIVVRGQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): c1ccc(C2C3=C(CCCC3)Nc3ncnn32)cc1
InChIKey: XHKLBOSRVAECEX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.32, ALogP 3.12, HBA 4, HBD 1, PSA 42.74, QED 0.85
Compound (SMILES): COc1cc(C=O)ccc1OCc1c(C)noc1C
InChIKey: KRSBKCIZARFCOA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.28, ALogP 2.69, HBA 5, HBD 0, PSA 61.56, QED 0.77
Compound (SMILES): CCc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2c(C)cccc2C)cc1
InChIKey: ZRQIWXJUJROHFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.64, ALogP 5.11, HBA 7, HBD 1, PSA 105.4, QED 0.31
Compound (SMILES): COCCCNC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: GUQKTNXMYXOIIZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.93, ALogP 4.01, HBA 4, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIKey: OOZXWMSAPOOBPM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.44, ALogP 3, HBA 6, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): Cc1nonc1C1CCCN1Cc1nc(-c2ccccc2Cl)oc1C
InChIKey: IDDKESXVQSMSOA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.83, ALogP 4.33, HBA 6, HBD 0, PSA 68.19, QED 0.69
Compound (SMILES): CC[C@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl
InChIKey: DPGPIFODEPGGKB-VZYDHVRKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.41, ALogP 1.59, HBA 8, HBD 1, PSA 113.51, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(OC)c1
InChIKey: CNQHDJTXDVROKT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12
InChIKey: OTKNKZQGVVEVLP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.27, ALogP 3.21, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc(F)c(Cl)c1
InChIKey: PSBARZFWRFGUFN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.78, ALogP 3.09, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1
InChIKey: IPBKXPMPOHCJOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.56, ALogP 2.58, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCNC4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WDGDDTOTHADDNZ-IDJVADSYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 639.75, ALogP 3.32, HBA 7, HBD 1, PSA 113.42, QED 0.36
Compound (SMILES): C=CCNC(=S)Nc1cccc2ccccc12
InChIKey: XKOOYYGMASECMW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 242.35, ALogP 3.31, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CCCCOc1cccc(C(=O)NCc2ccco2)c1
InChIKey: RLVZQVIXBQEMCO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.33, ALogP 3.39, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): NC1=NC(S)C2N=CNC2=N1
InChIKey: QODVPPGFYGRVGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 169.21, ALogP -1.03, HBA 6, HBD 3, PSA 75.13, QED 0.41
Compound (SMILES): Nc1cccc2nsnc12
InChIKey: DRLGIZIAMHIQHL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 151.19, ALogP 1.27, HBA 4, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: LSHQMFOYBDSNJK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.94, ALogP 2.77, HBA 7, HBD 1, PSA 101.49, QED 0.71
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1nnc(C)o1
InChIKey: YWYKHKXULPPWLE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.32, ALogP 1.78, HBA 9, HBD 1, PSA 124.76, QED 0.6
Compound (SMILES): COc1ccc(C2N=C(c3ccccc3)C(C)(C)N2O)cc1OC
InChIKey: GGUSVNJNBCCGLN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 3.68, HBA 5, HBD 1, PSA 54.29, QED 0.93
Compound (SMILES): CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)CC1
InChIKey: AGLPNIAJSHEICP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.74, ALogP 2.78, HBA 6, HBD 1, PSA 90.03, QED 0.53
Compound (SMILES): CCn1cc(C(=O)Nc2cccc(NC(C)=O)c2)c2cc(OC)c(OC)cc2c1=O
InChIKey: OTZHPZAVDRACTN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 3.25, HBA 6, HBD 2, PSA 98.66, QED 0.65
Compound (SMILES): CSC1=N/C(=C\c2ccccc2F)C(=O)S1
InChIKey: VCLPBMWBWLEFSB-TWGQIWQCSA-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 253.32, ALogP 3.16, HBA 4, HBD 0, PSA 29.43, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c(OC)c1
InChIKey: ABDVGCWNAOKGOI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 3, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): COc1ccccc1-c1nnc(N)s1
InChIKey: FIAPYAFRFHBTLA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 207.26, ALogP 1.8, HBA 5, HBD 1, PSA 61.03, QED 0.82
Compound (SMILES): CCOc1c(OC)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: SYKPRWATISQZRI-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 274.32, ALogP 3.08, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): c1csc(-c2nnc(NC3CCCCC3)c3ccccc23)c1
InChIKey: VUJCLARPPNHXFK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1
InChIKey: ZIPDZENCWHIONK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.35, ALogP 3.21, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1
InChIKey: AWUXVWBWGKFJSV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.46, ALogP 2.16, HBA 6, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): Cc1n[nH]c(SCC(=O)N2CCc3ccccc32)n1
InChIKey: AMGIERXBNXMGNZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.35, ALogP 1.79, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(F)cc1
InChIKey: LTRNNGVUWDSNFM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.42, ALogP 3.63, HBA 4, HBD 1, PSA 65.79, QED 0.74
Compound (SMILES): Nc1ccccc1SC/C=C/CSc1ccccc1N
InChIKey: UCNFATXJXCQPNN-AATRIKPKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.47, ALogP 4.29, HBA 4, HBD 2, PSA 52.04, QED 0.47