lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(OC(=O)c2c(F)cccc2Cl)nn1S(=O)(=O)c1ccccc1
InChIKey: LLADYHMRJZVUFT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69502 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 395.8, ALogP 2.71, HBA 7, HBD 1, PSA 104.28, QED 0.68
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)NCC(=O)N1CCCC1C(=O)OCc1ccccc1
InChIKey: CHYJSQZTJQBUSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 453.5, ALogP 1.76, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)ccc2OC(=O)c2ccc(C)cc2)cc1
InChIKey: LLQQSPJPVCYUKY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.84, ALogP 5.43, HBA 3, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc2ncnn12
InChIKey: XMKJDVXRDGBKRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.24, ALogP 2.87, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): Cn1nccc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: HCJPBWTVSVJBAQ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71422 nM (pChEMBL 4.145999908447266)
Descriptors: MW 285.13, ALogP 3.37, HBA 3, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): Cn1nccc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: HCJPBWTVSVJBAQ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71422 nM (pChEMBL 4.145999908447266)
Descriptors: MW 285.13, ALogP 3.37, HBA 3, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ncccc2C(=O)O)c1
InChIKey: JYRIISMWOMBQKI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.38, ALogP 2.53, HBA 6, HBD 2, PSA 97.75, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1N1CCCC1
InChIKey: QATZMIJXHKOELL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 226.66, ALogP 2.85, HBA 3, HBD 0, PSA 46.38, QED 0.58
Compound (SMILES): Cc1cc(NCCO)nc(N2CCOCC2)n1
InChIKey: XFWGVHHWWLEJDL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 238.29, ALogP 0.03, HBA 6, HBD 2, PSA 70.51, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-BOPFTXTBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1
InChIKey: YUYCSRIZGSGQOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.56, ALogP 3.95, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCCCC1
InChIKey: MYTBXVZWDAJETP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.5, ALogP 3.06, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1.Cl
InChIKey: CXKNTERKRJMYLE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.5, ALogP 1.58, HBA 6, HBD 0, PSA 87.23, QED 0.72
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UCJXDGOOKUEJAJ-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 489.53, ALogP 2.52, HBA 9, HBD 2, PSA 119.94, QED 0.29
Compound (SMILES): O=C1c2ccccc2N(Cc2ccc(Cl)cc2)C2=NCCN12
InChIKey: ORGLOMSHTRBXCZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.77, ALogP 3.17, HBA 3, HBD 0, PSA 35.91, QED 0.85
Compound (SMILES): Cc1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIKey: ACCVODZVLOBZSQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.33, ALogP 2.11, HBA 7, HBD 1, PSA 117, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: TUPPZGFKINLCEX-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 298.37, ALogP 2.75, HBA 4, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): COc1cccc(-n2cc(C(=O)O)c3ccccc3c2=O)c1
InChIKey: PUKONLZIGMRMOR-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 295.29, ALogP 2.7, HBA 4, HBD 1, PSA 68.53, QED 0.81
Compound (SMILES): CC(C)=C1SC(N2CCN(Cc3ccccc3)CC2)=NC1=O
InChIKey: ZQCHBQYQSKRNMK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.44, ALogP 2.73, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): CNc1ccccc1C(=O)OCC(C)=O
InChIKey: DVVRESTXOABXSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 207.23, ALogP 1.47, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCN(CC(=O)NC2CCCc3ccccc32)C1=O.O=CO
InChIKey: AVJWIXGZSGADSC-ACKQIXQFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 1.29, HBA 4, HBD 3, PSA 90.54, QED 0.67
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccccn1
InChIKey: OYSQISPKYBYEJU-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 451.57, ALogP 1.61, HBA 7, HBD 2, PSA 106.62, QED 0.57
Compound (SMILES): COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc(OC)c1C
InChIKey: YWBYYZQFLSEGFU-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 410.52, ALogP 2.22, HBA 6, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: QSOYDLNLYHOQPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.4, ALogP 5.35, HBA 3, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccccn1
InChIKey: WCUXZVOOAIPKHJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.8, ALogP 3.52, HBA 6, HBD 1, PSA 80.91, QED 0.71
Compound (SMILES): O=C1COCCOCCOCCOCC(=O)NCCN1
InChIKey: GGCDCUWXXWDQEP-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.32, ALogP -1.7, HBA 6, HBD 2, PSA 95.12, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: RNDGKTZECUYMIV-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.27, ALogP 4.57, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): Cc1cc(/C=C2/SC(=O)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1
InChIKey: AXIRJHLOCNKGFU-LDADJPATSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.47, ALogP 3.25, HBA 6, HBD 1, PSA 63.57, QED 0.82
Compound (SMILES): Nc1nc2nonc2nc1N1CCCCC1
InChIKey: JDCZQRUPMUQOIP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.24, ALogP 0.59, HBA 7, HBD 1, PSA 93.96, QED 0.75
Compound (SMILES): Cc1c(O)c([S+]([O-])c2ccccc2)c(=O)n(-c2ccccc2)c1-c1ccccc1
InChIKey: JOSQZNPXPNWJNC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.49, ALogP 4.69, HBA 4, HBD 1, PSA 65.29, QED 0.5
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCCC3)cc2)CC1
InChIKey: PVTJJWRAAZZWCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.59, ALogP 2.02, HBA 5, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4Cl)CC3)nc21
InChIKey: SABUKEOFSIQPPZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 500.97, ALogP 2, HBA 8, HBD 2, PSA 120.66, QED 0.52
Compound (SMILES): COCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: SUTCTFKJDASADL-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 390.49, ALogP 3.33, HBA 7, HBD 1, PSA 77.52, QED 0.47
Compound (SMILES): COc1cc2nc(SCc3ccc(Cl)cc3Cl)n(Cc3cccs3)c(=N)c2cc1OC
InChIKey: SHVHJSCNQWOBBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.45, ALogP 6.24, HBA 7, HBD 1, PSA 60.13, QED 0.25
Compound (SMILES): CCCCN(C)C(S)=Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: VVSHUHWQCFJNOL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.61, ALogP 4.33, HBA 4, HBD 1, PSA 34.97, QED 0.45
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)c1
InChIKey: UEEALSHISBZQMZ-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 458.52, ALogP 2.47, HBA 8, HBD 0, PSA 95.14, QED 0.44
Compound (SMILES): COC(=O)c1ccc(COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: XCNZNWLBWJXSGH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.37, ALogP 3.5, HBA 6, HBD 1, PSA 82.06, QED 0.84
Compound (SMILES): COc1ccc2nc(NC(=O)CNS(=O)(=O)c3cccs3)sc2c1
InChIKey: OKXRQICUIJPPPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 11014 nM (pChEMBL 4.960000038146973)
Descriptors: MW 383.48, ALogP 2.28, HBA 7, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3CSC(c4ccc(F)cc4)N3C2=O)cc1
InChIKey: RLTVXCBLUAIWBM-MYJWUSKBSA-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 342.4, ALogP 3.72, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): S=C(NCCc1ccccn1)NC1CCCCC1
InChIKey: XEOPNPFSHHDTGQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.41, ALogP 2.42, HBA 2, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)NC2CCCCC2)cc1Cl
InChIKey: QWDCGWKYKUJJJY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.77, ALogP 4.1, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(C)CC2.[I-]
InChIKey: OKNIQGQXESCYTQ-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 222.31, ALogP 1.84, HBA 2, HBD 0, PSA 18.46, QED 0.71
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2cccc(C)c2)nc1C
InChIKey: ZHQIRGHVTCBNEX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.44, ALogP 2.67, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): NCCN1C(=O)c2ccccc2[C@@]1(O)c1ccc(Cl)cc1
InChIKey: KJJNDJAXTRLOOD-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.76, ALogP 1.95, HBA 3, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): CCOC(=O)c1cc(=O)n(Cc2ccccc2C)c2ccccc12
InChIKey: BCQDNIAGKQTITA-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 321.38, ALogP 3.53, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.O=CO
InChIKey: ZJVOTDDVQXGHSH-IODCSJNGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.53, ALogP 0.74, HBA 5, HBD 4, PSA 127.84, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1
InChIKey: IJDIOXBZQGHSLY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.87, ALogP 3.22, HBA 6, HBD 1, PSA 98.25, QED 0.66
Compound (SMILES): CCc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
InChIKey: UVKJAVYVYCSOOG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.47, ALogP 4.62, HBA 6, HBD 1, PSA 66.15, QED 0.6
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cn1
InChIKey: YKKNSFWEQIPPGG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.74, ALogP 2.81, HBA 3, HBD 2, PSA 50.09, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccs1
InChIKey: LZVRPOCSBGOHFA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.51, ALogP 5.03, HBA 6, HBD 2, PSA 68.18, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(OC)cc3)[nH]2)cc1
InChIKey: TWANJSPPZJPKAC-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 437.57, ALogP 4.91, HBA 5, HBD 2, PSA 76.24, QED 0.49
Compound (SMILES): COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NCC2CCCO2)c2ccco2)cc1
InChIKey: NDOUIQQYMGEAJA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 534.57, ALogP 2.91, HBA 10, HBD 1, PSA 137.75, QED 0.31
Compound (SMILES): CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1
InChIKey: BQBNRUUEFJVRMO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.47, ALogP 4.36, HBA 4, HBD 2, PSA 46.18, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)Cc3ccco3)cc2)cc1
InChIKey: SQLYOAGNRXNVAK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.48, ALogP 3.04, HBA 5, HBD 1, PSA 88.85, QED 0.61
Compound (SMILES): O=C(O)CSCC(=O)O
InChIKey: UVZICZIVKIMRNE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 150.15, ALogP -0.11, HBA 3, HBD 2, PSA 74.6, QED 0.58
Compound (SMILES): Cc1nc2cc(NCc3cccs3)ccc2n1C
InChIKey: FYIIBIPOTHDWIV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.36, ALogP 3.56, HBA 4, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(OC)cc2)n1
InChIKey: OILAUTXNLFJSJQ-RMKNXTFCSA-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 346.41, ALogP 2.91, HBA 6, HBD 1, PSA 77.52, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccnc1Sc1nccc(O)n1
InChIKey: MFMGOTGYGAUBDA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.24, ALogP 1.64, HBA 7, HBD 1, PSA 102.04, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)C2CCCCC2)cc1
InChIKey: NDQYFCHIUKOGHN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.51, ALogP 3.23, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): CCOC(=O)c1cn2nc(Oc3ccccc3)ccc2n1
InChIKey: LGCNGDZDVYAXHP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.29, ALogP 2.7, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1Br
InChIKey: UPKYAWKIJHXNQA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.16, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)(C)C)cc1
InChIKey: WVUYTKZGHSHWOP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.52, ALogP 4.04, HBA 6, HBD 0, PSA 78.26, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIKey: ROTMOIMCSDNSRF-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 397.48, ALogP 1.84, HBA 5, HBD 2, PSA 112.65, QED 0.77
Compound (SMILES): Cc1ccc(C(C)NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIKey: BFJANAATPYMMKD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.36, ALogP 2.59, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): CCCCn1c(NCc2cc(Br)ccc2O)nc2ccccc21
InChIKey: JKAWNZMERHJFSN-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.28, ALogP 4.92, HBA 4, HBD 2, PSA 50.08, QED 0.64
Compound (SMILES): CC1CC(C)CN(Cc2nc(N)nc(Nc3ccccc3)n2)C1
InChIKey: WWDFVTFOHIKJGN-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.42, ALogP 2.68, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C)c1C
InChIKey: PPNIXSUMWRTMFX-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 479.58, ALogP 4.58, HBA 8, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIKey: NYSQYOJWNURHOS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 560.53, ALogP 6.2, HBA 5, HBD 1, PSA 79.37, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: SCZDJTJZWWSZSL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.51, ALogP 2.7, HBA 7, HBD 0, PSA 65.06, QED 0.46
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)o2)cc1
InChIKey: OBLQJPGNZDUYRF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.43, ALogP 3.73, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2C(=O)O)CN1CC3
InChIKey: JVHNBFFHWQQPLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 2.19, HBA 5, HBD 3, PSA 95.02, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIKey: MHFZFKZXERZAKK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 271.34, ALogP 3.12, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: JUKUWDSVUMLFLK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.58, ALogP 1.89, HBA 7, HBD 1, PSA 101.53, QED 0.45
Compound (SMILES): O=C(N1CCOCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: IINXKQHEAQATBT-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.43, ALogP -1.37, HBA 5, HBD 0, PSA 82.63, QED 0.62
Compound (SMILES): COc1ccc(-c2oc3ncn4nc(COc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIKey: IXYNAAVTIOEVDS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.51, ALogP 5.8, HBA 8, HBD 0, PSA 83.91, QED 0.29
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Br)cc1
InChIKey: SDRFDCCLQHBOMS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.27, ALogP 3.53, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1ccccc1/C=C1/C(=O)ON=C1C
InChIKey: WCVBPLSMUZZOOE-JXMROGBWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 217.22, ALogP 2.01, HBA 4, HBD 0, PSA 47.89, QED 0.56
Compound (SMILES): CCN(CC)c1nc(SCC(=O)O)nc(N(CC)CC)n1
InChIKey: KPGCKNBKIBFHTM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 1.74, HBA 7, HBD 1, PSA 82.45, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIKey: OZCWRZJOJLPDDW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.52, ALogP 3.37, HBA 6, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1
InChIKey: FFNYTFUPZFFHOP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.41, ALogP 1.74, HBA 6, HBD 1, PSA 84.94, QED 0.88
Compound (SMILES): COC(=O)c1sc2ncn(CC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2c1C
InChIKey: SLIPIBUCWSQVDY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.5, ALogP 1.93, HBA 9, HBD 1, PSA 108.75, QED 0.53
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(O)c1C
InChIKey: FAYXDQDFGDMVHB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.28, ALogP 2.72, HBA 4, HBD 1, PSA 50.42, QED 0.71
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1
InChIKey: XFCXJNALGRMUHK-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 321.4, ALogP 2.26, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIKey: LBIPPCFEDCHBOY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.28, ALogP 2.99, HBA 8, HBD 1, PSA 86.99, QED 0.52
Compound (SMILES): Cc1ccc(-c2n[nH]c(N=Nc3ccc(O)cc3)n2)cc1
InChIKey: ZFISAADNUJLVHY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 3.9, HBA 5, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): O=C(NC1CCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)c1csnn1
InChIKey: FOSSHTJWMSBXAJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.53, ALogP 3.64, HBA 7, HBD 1, PSA 88.33, QED 0.64
Compound (SMILES): Fc1ccc(NC(=S)N2CCCCC2)cc1
InChIKey: ZJPPQKWWTJDFPX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 238.33, ALogP 3.01, HBA 1, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): O=C(O)c1ccc(Nc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIKey: VCKODVCSCULQLJ-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 294.21, ALogP 3.31, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): Cc1ccc(CCNC(=O)c2sc3ncccc3c2-n2cccc2)cc1
InChIKey: JJJAXRTVXJSSQB-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 361.47, ALogP 4.37, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): Cn1c(SCC(=O)NN=C(S)Nc2ccccc2)nnc1-c1ccncc1
InChIKey: JBLMFKKPWLHTCD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.51, ALogP 2.4, HBA 7, HBD 3, PSA 97.09, QED 0.19
Compound (SMILES): Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1
InChIKey: DXCSCRTWZTXHLN-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 434.57, ALogP 3.4, HBA 7, HBD 1, PSA 92.26, QED 0.57
Compound (SMILES): CC1=CC=CC2=NC(=O)CC(C)(C(=O)O)N12
InChIKey: DITIYMYKXHWNFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.23, ALogP 0.93, HBA 3, HBD 1, PSA 69.97, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(-c3cc(N4CCNCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1
InChIKey: WLVLTISZBVVAIG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.49, ALogP 3.68, HBA 7, HBD 1, PSA 93.3, QED 0.38
Compound (SMILES): c1ccc(-c2csc3ncnc(-n4cnc5ccccc54)c23)cc1
InChIKey: DCPZLSOQZXTVSZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.4, ALogP 4.7, HBA 5, HBD 0, PSA 43.6, QED 0.47