lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OVDITOBSSBFBGX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.45, ALogP 4.4, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: MJRMHIGKPHYMAU-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 380.47, ALogP 3.45, HBA 4, HBD 3, PSA 75.61, QED 0.28
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCC(=O)N1CCOCC1
InChIKey: MRLJBASOVPJJIA-JXAWBTAJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.43, ALogP 1.39, HBA 5, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NCc3cccs3)no2)c1
InChIKey: DNNBIHASUBCTSS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.39, ALogP 3.35, HBA 6, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: YOLSZCDGNJWZDU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 267.72, ALogP 3.63, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccc(OC)c(OC)c2)n1
InChIKey: YMJKWKQWOMYDND-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 3.84, HBA 5, HBD 0, PSA 53.47, QED 0.71
Compound (SMILES): c1ccc(Nc2nc3ccccc3[nH]2)nc1
InChIKey: REINGBIPBAXWTB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 210.24, ALogP 2.7, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): Cc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: KPOMVXDVZNBBAD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 3533.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.36, ALogP 4.79, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): Cc1cc(NCc2ccco2)nc2cc(O)ccc12
InChIKey: SNLCPULOTLDDBL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.29, ALogP 3.45, HBA 4, HBD 2, PSA 58.29, QED 0.75
Compound (SMILES): N#Cc1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3
InChIKey: RRLGGVIHPNVPDU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.44, ALogP 3.62, HBA 5, HBD 1, PSA 65.94, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n+]2ccccc2)cc1
InChIKey: MHPXYPRYKBAARD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.52, ALogP 4.89, HBA 4, HBD 1, PSA 49.61, QED 0.22
Compound (SMILES): Cc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1
InChIKey: JXYVADBCSBKTEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.44, ALogP 4.79, HBA 5, HBD 1, PSA 55.36, QED 0.57
Compound (SMILES): CCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: KAGZAFKDOSGALN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 388.37, ALogP 2.89, HBA 6, HBD 0, PSA 86.22, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1CCc1ccncc1
InChIKey: HYYNDJCSIMZIJW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.89, ALogP 5.33, HBA 3, HBD 1, PSA 46.4, QED 0.5
Compound (SMILES): COC(=O)CSC1=C(C#N)C(=O)NC(c2ccccc2)S1
InChIKey: BMVMKTNMDRHJOF-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 320.4, ALogP 2.19, HBA 6, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): Cc1cc(C2=CC(C)(c3cc(C)oc3C)Nc3nc(C(F)(F)F)nn32)c(C)o1
InChIKey: PMGFQTCDUXDWMI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.38, ALogP 4.95, HBA 6, HBD 1, PSA 69.02, QED 0.67
Compound (SMILES): COc1ccc2oc(C(=O)C3CC3)c(N)c2c1
InChIKey: IDGJAOSBVMWCRL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.25, ALogP 2.62, HBA 4, HBD 1, PSA 65.46, QED 0.82
Compound (SMILES): Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])cc1
InChIKey: LXNKWNGAHITINV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.77, ALogP 2.99, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): CCOc1ccc2nc(N=C(S)N(C)C)sc2c1
InChIKey: BCRJGHBBWYQALY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.41, ALogP 3.17, HBA 4, HBD 1, PSA 37.72, QED 0.53
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1Cc1ccco1
InChIKey: BKXOUWZCTUCIIO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.47, ALogP 1.87, HBA 8, HBD 2, PSA 111.44, QED 0.49
Compound (SMILES): CCCCn1c(=S)[nH]c2c(oc3ccc(Cl)cc32)c1=O
InChIKey: XFUDJTOVEXQPCQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.79, ALogP 4.26, HBA 4, HBD 1, PSA 50.93, QED 0.74
Compound (SMILES): C[n+]1cccc2cccc([O-])c21.O
InChIKey: ZCZCEBNADVJABP-UHFFFAOYSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: O81014
Assay: PUBCHEM_BIOASSAY: Confirmatory Assay for Inhibitors of Human Galactosidase (GALK): CDP-Me assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 84057.5 nM (pChEMBL 4.079999923706055)
Descriptors: MW 159.19, ALogP 0.74, HBA 1, HBD 0, PSA 26.94, QED 0.52
Compound (SMILES): O=C(/C=C/c1nc2ccccc2s1)N1CCCCCC1
InChIKey: PCQHZNNHFKREMQ-MDZDMXLPSA-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 > 71455 nM (pChEMBL 4.145999908447266)
Descriptors: MW 286.4, ALogP 3.71, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): O=C(/C=C/c1nc2ccccc2s1)N1CCCCCC1
InChIKey: PCQHZNNHFKREMQ-MDZDMXLPSA-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 > 71455 nM (pChEMBL 4.145999908447266)
Descriptors: MW 286.4, ALogP 3.71, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CCN(CC)c1ccc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1
InChIKey: PNOSSPSHRNZMJP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.46, ALogP 3.78, HBA 5, HBD 0, PSA 67.59, QED 0.64
Compound (SMILES): CCOC(=O)C(O)(CC(=O)c1ccccc1)C(F)(F)F
InChIKey: NKFNWRRECOIYEH-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 290.24, ALogP 2.12, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CNC(=NC1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: BACUTNTXJDFGGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.32, ALogP 2.89, HBA 3, HBD 1, PSA 67.53, QED 0.39
Compound (SMILES): CN(C)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: ZENAHZVLTRBGLM-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 294.83, ALogP 3.39, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCc1nnc2c3ccccc3nc(N3CCN(c4cc(C)ccc4C)CC3)n12
InChIKey: FHKIPSMJWICSFT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.5, ALogP 3.78, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): CCOCCCNc1ncc2c(n1)CC(c1ccc(C)cc1)CC2=O
InChIKey: DUJICSUMCDKNLK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.44, ALogP 3.54, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): Cn1c(=O)c2nc(CS(=O)(=O)Cc3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)[nH]c2n(C)c1=O
InChIKey: SRLFANXCTPIVJY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.44, ALogP -2.65, HBA 12, HBD 2, PSA 179.5, QED 0.34
Compound (SMILES): COc1ccc2nc(SCC(=O)O)nc(C)c2c1
InChIKey: OANLRFWQHZYEKK-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 264.31, ALogP 2.12, HBA 5, HBD 1, PSA 72.31, QED 0.67
Compound (SMILES): CC1CCc2sc(C(=O)NN=C(S)NC3CC3)cc2C1
InChIKey: NBOUTRKOXGIXKZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.46, ALogP 2.56, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2ccc(F)cc2)nc2ccncc21
InChIKey: BQFVDBOGHQBDCY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.56, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ROABLYBDCVAXSU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.31, ALogP 3.11, HBA 4, HBD 2, PSA 68.82, QED 0.91
Compound (SMILES): CC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N(C)C)cc2)n1
InChIKey: MSXHZMFIPHCLKN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.54, ALogP 4.43, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): CC(C)CCc1noc(CN2CCC(CCN3CCCC3=O)CC2)n1
InChIKey: JRPZRRYNYUBJGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.49, ALogP 2.88, HBA 5, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(C(F)(F)F)n2C)cc1
InChIKey: LKWMLHBUWFJESO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.41, ALogP 2.33, HBA 6, HBD 1, PSA 80.12, QED 0.75
Compound (SMILES): c1ccc(N2CCC3(CCNCC3)CC2)nc1
InChIKey: WAXJEURRWLTWEC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.34, ALogP 2.05, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: DRPXIGZHBISZAU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.94, ALogP 5.11, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CCCCCC3)ccc2F)cc1F
InChIKey: CVFBAXVGXGVKSA-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 422.5, ALogP 4.53, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CC(C)(C)C1CCC(=O)N(CCC#N)CC1
InChIKey: PXNSWZQFNQLAAA-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 222.33, ALogP 2.57, HBA 2, HBD 0, PSA 44.1, QED 0.72
Compound (SMILES): N#C[C-](C#N)c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccccc2)c1
InChIKey: ICAAARZPNMZRHO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.41, ALogP 3.13, HBA 5, HBD 1, PSA 106.34, QED 0.43
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCC(C)CC2)c(C)n(C)c1C
InChIKey: KQSRIXDVEKDDPU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 433.57, ALogP 3, HBA 5, HBD 1, PSA 80.64, QED 0.76
Compound (SMILES): Cc1c(-c2ccccc2)nnn1-c1ccc(F)cc1F
InChIKey: IETXFKYBZWQVRH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.27, ALogP 3.52, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(C)cc3)[nH]2)cc1
InChIKey: ARFHRYPEQJUOHS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.57, ALogP 4.75, HBA 4, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN
InChIKey: FQPFAHBPWDRTLU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): O=C(NCCOC(=O)c1c(F)cccc1Cl)c1c(F)cccc1Cl
InChIKey: VNXFCAMPHXIBKK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.17, ALogP 3.86, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1cc(F)ccc1F
InChIKey: DDGFEMRWANOCEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.39, ALogP 3.05, HBA 6, HBD 2, PSA 89.59, QED 0.54
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(=O)NCc3ccco3)c2n1
InChIKey: DADGQSMMNYQRHK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.24, ALogP 3.85, HBA 5, HBD 2, PSA 93.46, QED 0.67
Compound (SMILES): CC(=O)N1c2ccc(C)cc2C(c2ccccc2)CC1C
InChIKey: OCNONKLTLPWSNP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.38, ALogP 4.27, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc3cccnc23)cc1
InChIKey: ASQQKVYZNOSBTM-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 = 44466 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.42, ALogP 3.02, HBA 4, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): COc1cc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc(OC)c1OC
InChIKey: YDSMCIXKMYQKAH-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 447.51, ALogP 2.2, HBA 7, HBD 1, PSA 102.98, QED 0.59
Compound (SMILES): CCC(CC(C)(C)O)C(=O)NN=C(S)Nc1ccccc1
InChIKey: RMNBOJKGAAWJLB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.44, ALogP 2.6, HBA 3, HBD 4, PSA 73.72, QED 0.28
Compound (SMILES): CN(C)c1ccc(CN(Cc2ccco2)C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UXZNZQHGHALCDN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.53, ALogP 5.49, HBA 3, HBD 0, PSA 36.69, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccco2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1
InChIKey: ONSKQWQBFHASOV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 474.58, ALogP 4.98, HBA 5, HBD 1, PSA 71.78, QED 0.35
Compound (SMILES): CCCN1C(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C1O
InChIKey: LTLRHXMASFZIIK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.43, ALogP 3, HBA 3, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: AHMHXJUSUJDPHI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.35, ALogP 1.9, HBA 5, HBD 1, PSA 73.86, QED 0.91
Compound (SMILES): COc1cc(C(=O)NCc2cn3ccsc3n2)cc(OC)c1OC
InChIKey: PRRRXPOHSJADPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 53140 nM (pChEMBL 4.28000020980835)
Descriptors: MW 347.4, ALogP 2.35, HBA 7, HBD 1, PSA 74.09, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
InChIKey: CHRFPORPDKLZFS-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 325.36, ALogP 3.82, HBA 4, HBD 1, PSA 64.6, QED 0.72
Compound (SMILES): COc1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1
InChIKey: JGZSUYLYMSVNRA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.43, ALogP 2.2, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccc(F)cc1Cl
InChIKey: MIKXWPXDKBWDMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.86, ALogP 5.26, HBA 5, HBD 3, PSA 79.4, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: YGBBRCWORXYFJA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 495.54, ALogP 5.25, HBA 7, HBD 1, PSA 95.59, QED 0.32
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1COc2ccccc2O1
InChIKey: CWZXOGJAFKHTEV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.33, ALogP 2.78, HBA 4, HBD 1, PSA 56.79, QED 0.95
Compound (SMILES): Br.COc1ccc(-c2cn3cc(Cl)ccc3n2)cc1OC
InChIKey: WYROTFKREQUJHY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.73, ALogP 3.67, HBA 4, HBD 0, PSA 35.76, QED 0.74
Compound (SMILES): CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BDGJMLNTYMATSJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.91, ALogP 3.55, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): CCN(CC)C(=O)C1=C(C)N=C(S)NC1c1cccs1
InChIKey: XDJNQUIEMHZBKI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 309.46, ALogP 2.82, HBA 4, HBD 2, PSA 44.7, QED 0.84
Compound (SMILES): Cc1c(C(=O)O)nnn1-c1ccccc1
InChIKey: RRHCZOBPABYIJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.2, ALogP 1.27, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: JBSMRQLAWQVGBN-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 432.57, ALogP 3.82, HBA 6, HBD 0, PSA 67.15, QED 0.61
Compound (SMILES): O=C(C1CC(c2ccccc2O)=NO1)N1CCc2ccccc2C1
InChIKey: UQLVBFSNDPLPSP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.36, ALogP 2.47, HBA 4, HBD 1, PSA 62.13, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)C(C(C)C)O2
InChIKey: HBSAZEFOCSPEFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 11520 nM (pChEMBL 4.940000057220459)
Descriptors: MW 346.43, ALogP 2.04, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl
InChIKey: MHZJVESQDAZXNX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.24, ALogP 4.48, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): COc1ccc(OCCN=C(S)Nc2cccc3ccccc23)cc1
InChIKey: DPRZPFSJZVJQFS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.46, ALogP 4.63, HBA 3, HBD 2, PSA 42.85, QED 0.29
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)s3)nc3ccccn23)cc1
InChIKey: AMOCSOMNEOWYON-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Liver Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1540, 2576, 2535, 2095, 1751, 2536, 2533, 2562, 2534, 1631 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 319.43, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: UESIYDZPBMNPLD-VLGSNPHXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.65, ALogP 8.17, HBA 2, HBD 0, PSA 16.13, QED 0.34
Compound (SMILES): CCCCn1c(CCNC(=O)c2cccs2)nc2ccccc21
InChIKey: OQFDPDWOMMAMQV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 327.45, ALogP 3.87, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CCCc1nnc(NC(=O)CNc2ccc(F)cc2)s1
InChIKey: WUVLYGVFHQIPIF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.36, ALogP 2.68, HBA 5, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): COc1cc(=O)n(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12
InChIKey: IUPYLWAXGAJZQC-CYBMUJFWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.35, ALogP 1.06, HBA 6, HBD 2, PSA 80.92, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccnc3c(Br)c(C)nn23)cc1
InChIKey: HDCUUSFKSLUQBY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.18, ALogP 3.78, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): O=C(Cn1nc(-c2cccs2)ccc1=O)Nc1ccc(Br)cc1
InChIKey: JMDLNBSTCFFGEV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.26, ALogP 3.37, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIKey: FKUSLDLBEPSFHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.5, ALogP 3.29, HBA 8, HBD 1, PSA 94.07, QED 0.38
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12
InChIKey: BUDBHJPMAKXMLD-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.35, ALogP 4.39, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): Cc1cc2ncn(CCCCOc3ccccc3)c2cc1C
InChIKey: FVEYCFBBMOJMMY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.4, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): CN1C(=O)c2cccc3c(S(N)(=O)=O)ccc1c23
InChIKey: WNOIGKUMRWCGKJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.29, ALogP 1.08, HBA 3, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: IJHUOQORMJIKJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.53, ALogP 2.6, HBA 3, HBD 2, PSA 82.27, QED 0.65
Compound (SMILES): Cc1cccc(NCN2C(=O)c3ccncc3C2=O)n1
InChIKey: PBDNSKRKMMHFFL-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 268.28, ALogP 1.45, HBA 5, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): CCSc1nnc2ccc(-c3cccs3)nn12
InChIKey: OKZLHEZOVQRYAC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.36, ALogP 2.96, HBA 6, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)C(c1ccccc1)c1ccccc1
InChIKey: HVKYSUIKORKVQX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 5.77, HBA 5, HBD 1, PSA 81.16, QED 0.38