lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(S)=Nc3ccccc3OC)CC2)cc1
InChIKey: DNIYIUUKAHEIAN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.52, ALogP 2.18, HBA 6, HBD 2, PSA 100.54, QED 0.24
Compound (SMILES): O=C1CSC(=S)N1c1cccnc1
InChIKey: KSXXJFQERZBGMI-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 210.28, ALogP 1.45, HBA 4, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1C
InChIKey: HOWVURCHNARHFC-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 406.51, ALogP 3.89, HBA 6, HBD 0, PSA 86.95, QED 0.65
Compound (SMILES): C[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O
InChIKey: LXKDVNSQOHCDTC-VIFPVBQESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.31, ALogP 0.16, HBA 6, HBD 2, PSA 114.18, QED 0.79
Compound (SMILES): O=C(NN=Cc1ccc(Br)cc1)c1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIKey: NMECKFPZKJCGCN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.28, ALogP 3.55, HBA 2, HBD 1, PSA 45.34, QED 0.4
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(CCC)C(=O)CCC(=O)O)C2=O)cc1
InChIKey: VBEFZFRKYHLSSB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.44, ALogP 2.21, HBA 5, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): CC1(CC(=O)Nc2ccccc2)N=C(S)N(c2ccccc2)N1
InChIKey: ADSICTPXYZSSMM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.43, ALogP 3.04, HBA 4, HBD 3, PSA 56.73, QED 0.76
Compound (SMILES): Brc1ccc(CN2CCN(c3ccccc3)CC2)o1
InChIKey: GAJPDTYQQZWGBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.22, ALogP 3.36, HBA 3, HBD 0, PSA 19.62, QED 0.86
Compound (SMILES): C=CCSc1nnc(NC(=O)c2nc(SCC)ncc2Cl)s1
InChIKey: YHXDDMUMJBSSBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.92, ALogP 3.62, HBA 8, HBD 1, PSA 80.66, QED 0.34
Compound (SMILES): COCCN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: SECPWAZXKVXGSJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.35, ALogP 1.64, HBA 6, HBD 1, PSA 88.6, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: ANGCMKMCWLKPEK-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 449.6, ALogP 2.94, HBA 5, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIKey: GCDIZXCRTKPENN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.41, ALogP 1.34, HBA 7, HBD 1, PSA 118.81, QED 0.75
Compound (SMILES): CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)C1CCCO1
InChIKey: IWMQNVIYIVGGOW-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 394.43, ALogP 4.2, HBA 5, HBD 2, PSA 89.8, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)C(Cc1ccccc1)n1cccc1
InChIKey: DAHHGXSFPUQNRM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3
InChIKey: UWNNFPPFTAJVGG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.49, ALogP 3.82, HBA 4, HBD 2, PSA 79.29, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)no1
InChIKey: UUMBQVLEWSWSOO-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 = 25178.12 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.49, ALogP 2.9, HBA 8, HBD 1, PSA 90.02, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N(C(C)C)C(C)C)c(OC)c1
InChIKey: KTDHZTSOMKXQOD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.35, ALogP 2.96, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccc(OC(C)C)c(OC)c1
InChIKey: VCWNKSJKFCNZRZ-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 427.5, ALogP 5.59, HBA 6, HBD 0, PSA 58.4, QED 0.35
Compound (SMILES): O=S(=O)(c1ccc2oc(S)nc2c1)N1CCCCC1
InChIKey: NREGMSDBKOWQDD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.39, ALogP 2.29, HBA 5, HBD 1, PSA 63.41, QED 0.86
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1
InChIKey: LWYOYSBLUPLFME-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 313.75, ALogP 2.88, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): Cc1cccc(NC(S)=NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: XWMMDWNLNSEVAS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.79, ALogP 5.32, HBA 3, HBD 3, PSA 62.72, QED 0.25
Compound (SMILES): Cc1cc(OC2CCCCC2)nc(NCc2ccccc2)n1
InChIKey: QPMWYWFYDUQTAV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.4, ALogP 4.11, HBA 4, HBD 1, PSA 47.04, QED 0.9
Compound (SMILES): C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O.[Br-]
InChIKey: ZCTOQZIIVHBNFX-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 417.56, ALogP 4.74, HBA 5, HBD 1, PSA 42.84, QED 0.36
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccccn2)cc1
InChIKey: SCDZEAXPKFBHIV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 519.62, ALogP 3.07, HBA 6, HBD 1, PSA 105.67, QED 0.44
Compound (SMILES): c1ccc(-n2c(-c3ccncc3)nnc2-c2cccs2)cc1
InChIKey: ZBYIQHWLXOPTIF-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 304.38, ALogP 4.06, HBA 5, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NC3CCCc4ccccc43)n2)cc1
InChIKey: COPPKCHAWAJUQO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.45, ALogP 4.17, HBA 4, HBD 1, PSA 68.02, QED 0.74
Compound (SMILES): CCCN(CCC)CCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: XVLQKWUHSJTRNZ-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 479.64, ALogP 3.54, HBA 7, HBD 1, PSA 99.89, QED 0.31
Compound (SMILES): CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccco3)nnc12
InChIKey: NUSMHYHLRPJQNU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.48, ALogP 2.75, HBA 8, HBD 1, PSA 94.43, QED 0.49
Compound (SMILES): CCOc1cccc2cc(-c3nnc(NCc4ccco4)s3)c(=O)oc12
InChIKey: VMFUKLIOWOJGFF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.4, ALogP 3.92, HBA 8, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): Cn1cc(CNC(=O)c2cc(COc3ccc4c(c3)CCCC4)on2)cn1
InChIKey: JKCMJOVMGGBBFU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.42, ALogP 2.8, HBA 6, HBD 1, PSA 82.18, QED 0.73
Compound (SMILES): SC1=NC2(CCS1)Oc1ccccc1C1CC(c3ccccc3)=NN12
InChIKey: LZYZYGLFWUPFCS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.5, ALogP 4.31, HBA 5, HBD 1, PSA 37.19, QED 0.76
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCCN1C(=O)CSC1=O
InChIKey: LLUMMZOIQCKATD-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 458.52, ALogP 1.94, HBA 9, HBD 1, PSA 114.51, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIKey: JGQCYXDTOKVEGV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.89, ALogP 4.9, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)Cc1ccc(Br)cc1
InChIKey: GCUDQZSGWUAONU-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 422.28, ALogP 3.82, HBA 5, HBD 1, PSA 84.71, QED 0.54
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(C)=O)ccc1N1CCCCC1
InChIKey: URRYBQFQZZREKM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.5, ALogP 3.44, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): CCCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)C(C)C2
InChIKey: OVXOUHKIRNFJRG-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 479.44, ALogP 4.74, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): COc1cccc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)c1
InChIKey: YNNADZNVFSONST-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.57, ALogP 4.21, HBA 9, HBD 2, PSA 121.99, QED 0.35
Compound (SMILES): OC1(C#Cc2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)CCCCC1
InChIKey: PPPZIVLTUNOEQN-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 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.54, ALogP 5.04, HBA 5, HBD 1, PSA 45.84, QED 0.6
Compound (SMILES): CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1
InChIKey: MPZRZOTXZBEGDA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.37, ALogP 4.25, HBA 4, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): CC(C)OC(=O)Cc1nc(O)c2cc(-c3ccccc3)sc2n1
InChIKey: GMARJZSRFLOPHZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.39, ALogP 3.56, HBA 6, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): CS(=O)(=O)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIKey: DUEWFOFRDMJLKF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.27, ALogP 1.78, HBA 4, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): O=C1NC(c2cccc(Cl)c2)Oc2ccccc21
InChIKey: SUQHPWHGWMUOJD-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 259.69, ALogP 3.16, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UBDHFQFZVLYFQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 3.07, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1csc(C(=O)O)c1NC(=O)c1c(Cl)cccc1Cl
InChIKey: FHFOOAWVOZGCQT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.19, ALogP 4.31, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: GZFWPCFOWXBLQN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.42, ALogP 2.56, HBA 8, HBD 2, PSA 104.35, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c(C)noc1C
InChIKey: WTCYFLFCMUSCSR-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 395.44, ALogP 1.65, HBA 7, HBD 1, PSA 118.81, QED 0.74
Compound (SMILES): COCCNC(=O)C(OC(=O)c1nsc(Cl)c1Cl)C(C)C
InChIKey: CZBKVQPENRDSAJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.24, ALogP 2.39, HBA 6, HBD 1, PSA 77.52, QED 0.6
Compound (SMILES): Clc1ccc(C(c2ccccc2)c2ncc[nH]2)cc1
InChIKey: NVQRBALHGGLWEY-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 268.75, ALogP 4.24, HBA 1, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2
InChIKey: QKGLFPVXENPUSF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.55, ALogP 3.86, HBA 6, HBD 0, PSA 49.15, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc3ccccn23)no1
InChIKey: WZEZZXFWGLDBLY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.32, ALogP 1.76, HBA 7, HBD 1, PSA 85.32, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C1CCCO1
InChIKey: NNXZBXSVDZAPFJ-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 380.85, ALogP 3.26, HBA 4, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): O=C(O)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: FDQJDAAZHWTNNG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  26932 nM (pChEMBL 4.570000171661377)
Descriptors: MW 486.48, ALogP 3.48, HBA 8, HBD 2, PSA 129.12, QED 0.37
Compound (SMILES): O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DSGXRODWBIBRGI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.48, ALogP 2.53, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2ccccn2)cc1
InChIKey: GOCPOHGCCWYZTA-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 382.46, ALogP 1.49, HBA 5, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(CC(=O)NCc3ccco3)coc2c1
InChIKey: LNYUKGHIHVBWDO-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 283.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.38, QED 0.8
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)c1ccccc1
InChIKey: GGYXJCAZPGQJQS-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 347.4, ALogP 3.16, HBA 7, HBD 0, PSA 73.04, QED 0.41
Compound (SMILES): CN1CCN(CCOC2c3ccccc3CSc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O
InChIKey: SQMDNYYJNOCCQN-BTJKTKAUSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  30480 nM (pChEMBL 4.515999794006348)
Descriptors: MW 388.96, ALogP 4.3, HBA 4, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CCn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: JMRBVWREYLDWFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.34, ALogP 2.24, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): O=C(NCCO)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: WJTNJBSPHGLNKD-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 274.28, ALogP -0.01, HBA 5, HBD 3, PSA 91.56, QED 0.73
Compound (SMILES): O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1
InChIKey: ALEMKDRPWWEKGZ-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 352.43, ALogP 3.82, HBA 3, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)C1
InChIKey: DHZAFPPAOWNXBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.62, ALogP 2.51, HBA 6, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): COC(=O)C1=C(Nc2ccc(OC)cc2)C=C(C)C(C(=O)OC)C1c1ccc(C)cc1
InChIKey: JIEKOVLBZONABQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.49, ALogP 4.38, HBA 6, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): Nc1nc(NC(=O)/C=C/c2ccc(F)cc2)nn1-c1ccccc1
InChIKey: IKMJGJDDBOKWMY-DHZHZOJOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.33, ALogP 2.64, HBA 5, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): CCOC(=O)CSc1ncc(OC)c(Sc2ccc(OC)cc2)n1
InChIKey: QTLGIJLXPFOPRI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.46, ALogP 3.3, HBA 8, HBD 0, PSA 70.54, QED 0.3
Compound (SMILES): COc1cc(OC)cc(C(=O)O/N=C(\N)c2cccc(C)c2)c1
InChIKey: DGXINPJSMQYSBL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.34, ALogP 2.49, HBA 5, HBD 1, PSA 83.14, QED 0.4
Compound (SMILES): COc1cccc(C(=O)/C=C2\Sc3ccccc3N2C)c1
InChIKey: YUHNIFOSXXJDOM-BOPFTXTBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.38, ALogP 3.96, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccccc1
InChIKey: SHZFLEBNLKTZGU-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 376.45, ALogP 5.3, HBA 4, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CCCCOc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIKey: KNPRLRAEHJYQOZ-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 295.39, ALogP 4.49, HBA 4, HBD 1, PSA 57.94, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccccc1Cl
InChIKey: DCWJQTRATDZBRS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.78, ALogP 2.42, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)Nc1nccs1
InChIKey: SHTMRQNUGGJOJF-SNAWJCMRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.28, ALogP 2.93, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(CNCc1cccs1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: OSVYYDKBZHTAHU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 343.5, ALogP 3.86, HBA 4, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: AUWZEPBMNOQWNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.37, ALogP 3.07, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)C(O)(c3ccccc3)c3ccccc3)CC2)C1=O.[I-]
InChIKey: ADJYTCAKYZJIBO-UHFFFAOYSA-M
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 479.6, ALogP 2.86, HBA 5, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): CCOc1cc(C(=O)NN=C2CCCC2)cc(OCC)c1OCC
InChIKey: FZHIDJZNVURPOW-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 334.42, ALogP 3.54, HBA 5, HBD 1, PSA 69.15, QED 0.74
Compound (SMILES): C/C=C/c1ccc(OCCN2C(=O)NC(C)(C)C2=O)c(OC)c1
InChIKey: VRXXESWQWAFKSV-AATRIKPKSA-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 318.37, ALogP 2.44, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): O=C(O)CCN1C(=O)c2ccncc2C1=O
InChIKey: RTBDUTALJIAXHT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.18, ALogP 0.15, HBA 4, HBD 1, PSA 87.57, QED 0.73
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)cc2)SC1=S
InChIKey: ODCLDVLYEJBJDW-MDWZMJQESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.41, ALogP 2.78, HBA 7, HBD 1, PSA 97.05, QED 0.36
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1
InChIKey: ZCGTVHVBSXWEBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.58, ALogP 5.18, HBA 4, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCCc1ccccc1
InChIKey: ZIGYJRYYEWWDHY-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 320.39, ALogP 3.41, HBA 2, HBD 2, PSA 61.96, QED 0.42
Compound (SMILES): CCC1(c2ccccc2)N=C(S)N(c2ccc(C)cc2)N1
InChIKey: VZVWTEWVLPWRKA-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 297.43, ALogP 3.87, HBA 3, HBD 2, PSA 27.63, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(/C=C/c3nc(O)c4ccccc4n3)c2)cc1
InChIKey: IQRXYEMPERSZSB-NTEUORMPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.43, ALogP 4.77, HBA 5, HBD 2, PSA 84.34, QED 0.51
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: KFVUNSOWZUZESI-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 430.94, ALogP 1.83, HBA 7, HBD 1, PSA 93.53, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCCN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIKey: LUJBMLFRYBDPTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.53, ALogP 1.91, HBA 7, HBD 1, PSA 89.57, QED 0.62
Compound (SMILES): CSc1cc(C)n(-c2ccccc2)c(=S)c1C(C)=O
InChIKey: AFWAVBIZEOPRCG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 289.43, ALogP 4.44, HBA 4, HBD 0, PSA 22, QED 0.47
Compound (SMILES): COc1ccc(CSC2=NCCN2)cc1Cl.Cl
InChIKey: QEYVLWLDKBTQSW-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 256.76, ALogP 2.54, HBA 4, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): Cc1sc(NC(=S)NC(=O)C(C)(C)C)c(C(N)=O)c1C
InChIKey: ZLXCIQARLZIOIH-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 313.45, ALogP 2.32, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccnc1
InChIKey: RFLRYTGKNYYYIT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.76, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): Cc1nc(NCCNC(=O)c2ccco2)c2c(C)c(C)sc2n1
InChIKey: NFPZBZMLOQBEPU-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 330.41, ALogP 3.05, HBA 6, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): CN(Cc1nccn1C)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1
InChIKey: IPPGIIXXNNYRAN-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 394.35, ALogP 3.28, HBA 6, HBD 0, PSA 73.39, QED 0.64
Compound (SMILES): C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MSKCOSNECMKNJB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.52, ALogP 3.02, HBA 9, HBD 0, PSA 100.81, QED 0.38
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NCc1ccc(F)cc1
InChIKey: RTBIVLFHRXIIJU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.46, ALogP 2.81, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: LUGUFCKPMGRKPE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.92, ALogP 4.29, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc3sc(C#N)c(N)c23)cc1
InChIKey: ZTTSQECXVUXHNL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.47, ALogP 5.15, HBA 6, HBD 1, PSA 71.93, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)cc1
InChIKey: XXPOVHWBIPWWOX-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 415.9, ALogP 3.77, HBA 4, HBD 2, PSA 88.16, QED 0.6
Compound (SMILES): NC(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1
InChIKey: MZLCFENUDQVXPP-JYRVWZFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.37, ALogP 2.84, HBA 6, HBD 1, PSA 98.13, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc21
InChIKey: SDYGKGDJQJEEOM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.79, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.94