lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIKey: GFOAKCAPLPVVAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.48, ALogP 2.11, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COCc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)o1
InChIKey: REJDNAKFOOKWFS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.96, ALogP 5.6, HBA 4, HBD 1, PSA 54.71, QED 0.52
Compound (SMILES): Cc1cc(C(=O)N=Nc2c(O)n(C(C)C)c3ccccc23)n[nH]1
InChIKey: WNFIXNFHDRMTJC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 311.35, ALogP 3.88, HBA 5, HBD 2, PSA 95.63, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1
InChIKey: HVFQACVXHGQGHH-GXDHUFHOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.82, ALogP 4.85, HBA 5, HBD 2, PSA 112.56, QED 0.43
Compound (SMILES): Cl.c1ccc(CCn2nnnc2CN2CCCc3ccccc32)cc1
InChIKey: CVMIBKDJNCGJAX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 2.87, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2cccnc2)CC1
InChIKey: UZDBLOJDJLQPJN-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 424.93, ALogP 4.23, HBA 5, HBD 1, PSA 71.26, QED 0.64
Compound (SMILES): CCc1ccc(OCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: HNOIWJHDPWTDGC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4005.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.44, ALogP 3.76, HBA 5, HBD 1, PSA 39.94, QED 0.7
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)ccc21
InChIKey: IYRGQOBUPOSEAR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.84, ALogP 3.58, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: FOGIOTBQWPDMCV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.33, ALogP 2.51, HBA 6, HBD 1, PSA 118.85, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1[N+](=O)[O-]
InChIKey: PNTHFFAHSWUOHI-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 399.45, ALogP 2.1, HBA 6, HBD 1, PSA 126.69, QED 0.59
Compound (SMILES): COc1ccc(C2NC(S)=NC(C)=C2C(=O)Nc2ccccn2)cc1
InChIKey: ZGXQFVSVIIXYOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.44, ALogP 2.93, HBA 5, HBD 3, PSA 75.61, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc2c(-c3ccccc3)nn(-c3ccccc3)c2s1
InChIKey: XWEXIZXEXSODHO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.93, ALogP 6.66, HBA 4, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): N#CC(C#N)=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QXNMHXYZRQDLOO-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 298.33, ALogP 1.56, HBA 5, HBD 1, PSA 112.67, QED 0.87
Compound (SMILES): CC1CC(C)CN(CC(O)COc2ccc3c(c2)CCC3)C1.Cl
InChIKey: OJRQBRCHBDPCSQ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 303.45, ALogP 2.89, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIKey: PWCLNUBXSVGDHM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.27, ALogP 1.92, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)NC1=S
InChIKey: RJRRUVWMLXWMJO-LUAWRHEFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.39, ALogP 1.53, HBA 5, HBD 1, PSA 65.79, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: CDZJKOIRBZAQGC-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 374.42, ALogP 2.45, HBA 5, HBD 1, PSA 84.94, QED 0.89
Compound (SMILES): CCC(C)N1C(=O)/C(=C\c2ccc(N3CCCCCC3)cc2)C(=O)NC1=S
InChIKey: YJOJILZALHVPAN-JXAWBTAJSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.53, ALogP 3.49, HBA 4, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)Nc1ccc2c(c1)OCO2
InChIKey: LNWMFFCGLQMEAZ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  81557 nM (pChEMBL 4.089000225067139)
Descriptors: MW 328.35, ALogP 2.37, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2nc3ccccc3s2)c1
InChIKey: GFQYCJDJPSVRDG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 475.57, ALogP 5.76, HBA 7, HBD 2, PSA 93.04, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2cccs2)C1=O
InChIKey: MYKJZECCCZNBFJ-GZTJUZNOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.44, ALogP 4.24, HBA 5, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): Cc1ccccc1N=C(S)NCCc1c[nH]c2ccccc12
InChIKey: FMAVMFNNPQZHFD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.44, ALogP 4.23, HBA 1, HBD 3, PSA 40.18, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C=C(C#N)C#N)cc2)cc1
InChIKey: GMXZOFNGCHPWJT-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 329.4, ALogP 4.67, HBA 3, HBD 1, PSA 76.68, QED 0.83
Compound (SMILES): COc1cccc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIKey: OZQPQNLDIJTCTO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.52, ALogP 4.18, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(c2ccccc2F)CC1
InChIKey: NZVVQRRYUOFPML-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.46, ALogP 2.53, HBA 6, HBD 0, PSA 62.85, QED 0.51
Compound (SMILES): C=CCOc1ccc(CNc2nccs2)cc1OCC
InChIKey: BCBQXNQAYNIRCY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 290.39, ALogP 3.72, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(CCCCCC(=O)NCc3ccccc3)c(=O)c3sccc32)c1
InChIKey: DRJWWYZDSFOPFP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 518.64, ALogP 4.05, HBA 7, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): CCCCNC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21
InChIKey: BUAPTABIXZUQMS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.38, ALogP 2.7, HBA 4, HBD 1, PSA 55.51, QED 0.71
Compound (SMILES): CS(=O)(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(F)cc1
InChIKey: VZUCRWLFTHMCSG-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 > 39839 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.44, ALogP 2.04, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C1CC(Cc2ccc(Cl)cc2)C(=O)N1c1ccccn1
InChIKey: UXWHIYXCQLBODU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.75, ALogP 2.86, HBA 3, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): CC(Cc1cccs1)NC(=O)NC1CCCCC1
InChIKey: YPQUCWCACHQINQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.41, ALogP 3.31, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc(C(C)=O)c1
InChIKey: SQLKAXINXKTRNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.45, ALogP 2.36, HBA 4, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2)oc2ccc3c(c12)C(O)CC1(CCCCC1)O3
InChIKey: BLHJLCFARBOWJP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.52, ALogP 5.13, HBA 4, HBD 1, PSA 62.91, QED 0.72
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: RMAUFJDKDZQHSC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.46, ALogP 2.5, HBA 6, HBD 2, PSA 135.87, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: OSDBEEUAEMSEHW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.48, ALogP 5.1, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)c3ccccc3)no2)c1
InChIKey: AYNUMQDLXZSVHG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.37, ALogP 2.72, HBA 6, HBD 0, PSA 82.29, QED 0.72
Compound (SMILES): N#CC(C#N)=C(Nc1ccccc1)c1ccccc1
InChIKey: MGYMTDOZDFABKE-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 245.28, ALogP 3.56, HBA 3, HBD 1, PSA 59.61, QED 0.84
Compound (SMILES): O=C1CC(N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: MTTYCBNKKGILGD-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 463.76, ALogP 3.72, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCl)sc(C(=O)N(CC)CC)c1C
InChIKey: PCRXEXGNEIGAEW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.86, ALogP 2.89, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2nc(-c3ccccn3)cs2)c(C)c1
InChIKey: GFIBBYANFXZDMS-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 353.45, ALogP 4.15, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCN(Cc2sccc2C)C3)c(OC)c1
InChIKey: MKZPYADNEGMPLK-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 396.52, ALogP 4.17, HBA 7, HBD 1, PSA 59.51, QED 0.67
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: LBDBHBCNARBIEX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.49, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(C)c3ccccc3)C2=O)cc1
InChIKey: FQXJCNNOYVEKSD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.43, ALogP 2.64, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(NCc3cc(OC)ccc3OC)sc3c2CCC3)cc1
InChIKey: DECDBJKSGBMSEH-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 480.59, ALogP 5.3, HBA 7, HBD 2, PSA 85.89, QED 0.4
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1OCC
InChIKey: KVSZQISSSRTWJA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.53, ALogP 2.64, HBA 5, HBD 2, PSA 96.97, QED 0.59
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/C=C/c1ccco1
InChIKey: IWSCRHCKSMAHNO-JBZDNPHWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.32, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1
InChIKey: XNFOPTHKHSFXPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.92, ALogP 4.18, HBA 7, HBD 2, PSA 109.06, QED 0.45
Compound (SMILES): CC(CNC(=O)CCCn1c(=O)c2cccn2c2ccccc21)c1ccccc1
InChIKey: QWPMQNFWGFGCIL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.48, ALogP 3.95, HBA 4, HBD 1, PSA 55.51, QED 0.52
Compound (SMILES): CC(CN1CCOCC1)OC(=O)Cc1ccc(Cl)cc1.Cl
InChIKey: YCTLKKIVHZJTDH-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 297.78, ALogP 2.15, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCOc1cccc2cc(C(=O)Nc3ccccc3-c3ccccc3)c(=O)oc12
InChIKey: LNRHTWXYHADWHK-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.42, ALogP 5.11, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccccc1Oc1ccccc1)NC1CC1
InChIKey: BAJBACYXWVCBGS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.34, ALogP 2.91, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Fc1ccc(NC(=S)N2CCn3cccc3C2c2cccnc2)cc1
InChIKey: DSWJOWOVBFHHFA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.44, ALogP 3.82, HBA 3, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: YSIGQUMCMYMCJV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.4, ALogP 0.89, HBA 5, HBD 1, PSA 106.77, QED 0.8
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: ZPNBYFLDYUVCJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.54, ALogP 3.74, HBA 6, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): COC(=O)CCN1CCC(C(N)=O)CC1
InChIKey: DFORLHKMYGSLEU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 214.26, ALogP -0.25, HBA 4, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): O=C(CN1C(=O)C2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)NCCc1ccccc1
InChIKey: ZFFVHPKZHHJRFK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 493.54, ALogP 3.6, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): COc1ccc(NC(S)=NCc2cccs2)cc1OC
InChIKey: VRVGQEXBCKHUHE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.43, ALogP 3.66, HBA 4, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): COc1cc(OC)c(NC(=O)CC(c2cccs2)N2Cc3ccccc3C2=O)cc1Cl
InChIKey: CGORWTXSICPJIW-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 456.95, ALogP 5.14, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): CC(Sc1nc(N)cc(O)n1)C(=O)NC1CCCCC1
InChIKey: UVQKYDVLJONKEK-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 296.4, ALogP 1.69, HBA 6, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIKey: BVCZQDPSFAZJDI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 443.35, ALogP 3.08, HBA 4, HBD 0, PSA 66.92, QED 0.71
Compound (SMILES): CC1(C)Cc2c(sc3ncn4c(S)nnc4c23)CO1
InChIKey: LJNYIGHLJRFYGD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.39, ALogP 2.48, HBA 7, HBD 1, PSA 52.31, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCCCC3)o2)cc1
InChIKey: HNYFFWLQXOAKBV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.48, ALogP 4.17, HBA 6, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: KFOGOWMSTWACPL-FMIVXFBMSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.44, ALogP 5.3, HBA 3, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2cc(O)c3ccccc3n2)CC1CCO
InChIKey: IRTGNKBIRGWDNY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.54, ALogP 3.41, HBA 6, HBD 2, PSA 69.06, QED 0.58
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c2C)cc1
InChIKey: MRNPVKQNNIYESN-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 418.52, ALogP 2.2, HBA 6, HBD 0, PSA 85.68, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)C)cc1
InChIKey: DVJMLMRBXHEUAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.93, ALogP 5.55, HBA 4, HBD 2, PSA 67.16, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc1
InChIKey: PAXDXRZUNOBJKU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.44, ALogP 3.01, HBA 7, HBD 0, PSA 73.56, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIKey: YDBMUMGYEAEOKL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.32, ALogP 3.56, HBA 5, HBD 1, PSA 117.82, QED 0.42
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2ccccc2N2CCCCC2)c(C)c1
InChIKey: HWUSRBOKQMGUQE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4377 nM (pChEMBL 5.360000133514404)
Descriptors: MW 352.48, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(COC(=O)CCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: ZJIRCRARTFWKMH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5190 nM (pChEMBL 5.284999847412109)
Descriptors: MW 346.31, ALogP 2.85, HBA 5, HBD 1, PSA 98.54, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: XXPNEWWQRRBKFS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.39, ALogP 3.02, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1
InChIKey: NNOMJHMKWXKEFD-QMMMGPOBSA-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 362.48, ALogP 1.97, HBA 8, HBD 2, PSA 120.34, QED 0.67
Compound (SMILES): Cn1c(SCC(=O)c2cccs2)nnc1-c1ccco1
InChIKey: HTKLFNUXQUJOKJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.38, ALogP 3.11, HBA 7, HBD 0, PSA 60.92, QED 0.54
Compound (SMILES): O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1ccccc1C(F)(F)F
InChIKey: VVSFWNXHHAASDK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.83, ALogP 5.51, HBA 4, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): COc1cccc(N2CC(NC(=O)COc3ccc4ccccc4c3)CC2=O)c1
InChIKey: MTWNFHPRKAIWJY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.44, ALogP 3.15, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3C2c2cccc(F)c2)cc1
InChIKey: NCYZGJXGIQSDEZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.49, ALogP 5.45, HBA 4, HBD 1, PSA 75.29, QED 0.41
Compound (SMILES): CC(NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)c1ccc2c(c1)OCCO2
InChIKey: IAHRFITVYHLZNO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.57, ALogP 2.59, HBA 7, HBD 1, PSA 106.94, QED 0.58
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)cc2CC1C
InChIKey: QEXUWVZICVRTFF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.65, ALogP 2.77, HBA 5, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): O=C(OCc1c(Cl)cccc1Cl)c1cccnc1
InChIKey: USTNFWOTUMUQQV-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 282.13, ALogP 3.75, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCC2)c1C
InChIKey: FHKPKFMFRVVUEF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.38, ALogP 2.48, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: JAOGFJKZKNUZCY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.51, ALogP 4.97, HBA 6, HBD 0, PSA 61.31, QED 0.25
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2nnnn2CCc2ccccc2)CC1
InChIKey: GZMZKTXRQHCPON-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 431.46, ALogP 3.42, HBA 6, HBD 1, PSA 67.07, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(C2=N[C@@H](Cc3ccccc3)CO2)c1
InChIKey: DWALIIMJFMRVMQ-AWEZNQCLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.3, ALogP 2.98, HBA 4, HBD 0, PSA 64.73, QED 0.64
Compound (SMILES): COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: QCDQKKLXBNKVFK-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 458.58, ALogP 3.91, HBA 5, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2OC)cc1
InChIKey: DEUMTQRFTKCOQI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.3, ALogP 3.35, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): COc1cccc(-c2ccc(SCC(=O)NCCc3ccccc3)nn2)c1
InChIKey: HWCPEGLLMUCYPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.49, ALogP 3.6, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1
InChIKey: PTIIAUOROCXIPG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.84, ALogP 3.86, HBA 5, HBD 0, PSA 53.23, QED 0.53
Compound (SMILES): COc1cccc(OCC(=O)O)c1
InChIKey: AHDPQRIYMMZJTF-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 182.17, ALogP 1.16, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): CN(C)c1ccc(C=O)o1
InChIKey: ZLQGITSKRNWIOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 139.15, ALogP 1.16, HBA 3, HBD 0, PSA 33.45, QED 0.58
Compound (SMILES): Cc1cc2nc(-c3cccc(NC(=O)COc4ccc(Cl)c(C)c4)c3)oc2cc1C
InChIKey: JEGUUSZHXPHVEQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 6.09, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): COn1c(SCC(N)=O)nc2ccccc2c1=O
InChIKey: MJHPERZJTHFCJB-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 265.29, ALogP 0.03, HBA 6, HBD 1, PSA 87.21, QED 0.62
Compound (SMILES): O=C1c2nc3cc(-c4ccccc4)nn3c(O)c2CN1Cc1ccccc1
InChIKey: ZUAZAADTBCCXIV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 356.38, ALogP 3.26, HBA 5, HBD 1, PSA 70.73, QED 0.61