lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCC2
InChIKey: VSXGXGUMPCSONU-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 271.36, ALogP 2.4, HBA 4, HBD 0, PSA 49.15, QED 0.83
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccoc2C)CC1
InChIKey: GVDWRXYBRHVWAN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.46, ALogP 3.62, HBA 5, HBD 0, PSA 68.98, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)ccc1Br
InChIKey: JBYOOBFPJFPAIM-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 456.36, ALogP 3.4, HBA 5, HBD 1, PSA 92.51, QED 0.76
Compound (SMILES): Cc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIKey: FSFGDIJWLCOULW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.53, ALogP 4.66, HBA 4, HBD 2, PSA 64.92, QED 0.75
Compound (SMILES): CCOC(=O)c1c(N)sc2c(OC)c(Br)ccc12
InChIKey: IEHYVYZADVHGFF-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 330.2, ALogP 3.43, HBA 5, HBD 1, PSA 61.55, QED 0.88
Compound (SMILES): NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIKey: QVMZLLLNHPRRCY-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 490.4, ALogP 1.78, HBA 6, HBD 4, PSA 108.72, QED 0.24
Compound (SMILES): CSc1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: CVJXDUOFAHRPRJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 397.59, ALogP 4.87, HBA 3, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): O=S(=O)(NCc1c(Cl)cccc1Oc1ccccc1)c1ccc(F)cc1
InChIKey: FFCDCTDPRLINOW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 391.85, ALogP 4.75, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIKey: MAXXGLADEQFYDW-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 317.31, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: OCYWWYJGFGTKMV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.36, ALogP 4.08, HBA 5, HBD 0, PSA 82.58, QED 0.4
Compound (SMILES): Cc1ccc(C)c(NC2=NCCCS2)c1
InChIKey: AXBCMDYSVYIPKV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.34, ALogP 3.21, HBA 3, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIKey: QXDXZQAGNCQLAG-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 288.4, ALogP 2.53, HBA 6, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): N#C/C(=C(/O)c1ccco1)c1nc2ccccc2s1
InChIKey: FZMOVWVPQOHLKQ-LCYFTJDESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.3, ALogP 3.84, HBA 5, HBD 1, PSA 70.05, QED 0.57
Compound (SMILES): COCCSc1ccccc1C(=O)NCCCn1ccnc1
InChIKey: TXQNAJYADFBDPN-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 319.43, ALogP 2.44, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CC(C)c1cc(CNC(=O)CC2C(=O)NCCN2CC2CCCCC2)on1
InChIKey: PBXAVNFAFHJKPG-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 376.5, ALogP 2.19, HBA 5, HBD 2, PSA 87.47, QED 0.76
Compound (SMILES): COc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIKey: OMBQKQQJNXNBLU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.97, ALogP 5.83, HBA 6, HBD 1, PSA 51.97, QED 0.35
Compound (SMILES): O=C1CN(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2N1
InChIKey: NNTVITOGWCJGPJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.21, ALogP 3.39, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): COc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)cc1
InChIKey: RIZKZYOQACEMDQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.32, ALogP 3.92, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): CC1(C)CC2=Nc3ccccc3N(C(=O)C3CC3)C(c3ccco3)C2=C(O)C1
InChIKey: JMPKNUNWGKSYNX-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 376.46, ALogP 5.48, HBA 4, HBD 1, PSA 66.04, QED 0.75
Compound (SMILES): c1csc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1
InChIKey: QKHFJHUZUJHDTR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.44, ALogP 4.49, HBA 7, HBD 0, PSA 62.06, QED 0.46
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)o1
InChIKey: JPKNSROXUVNHTP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.33, ALogP 3.29, HBA 6, HBD 1, PSA 84.5, QED 0.7
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)CCl)c1Cl
InChIKey: VLXYASFDMTYSIL-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 252.53, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccn2)cc1
InChIKey: SCURZIMNLJCSTB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.49, ALogP 4.67, HBA 3, HBD 2, PSA 61.02, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: HYADUXBMAKLSLV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.47, ALogP 4.71, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2nc(N3CCN(c4ccccc4)CC3)ccc2c1)N1CCCCC1
InChIKey: ZCRINRUVOISNTQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.58, ALogP 3.74, HBA 5, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c(OC)cc1Br
InChIKey: PWXRRJPMBROVPZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 469.36, ALogP 2.61, HBA 5, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): COc1ccc(-n2c(S)nnc2CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: OXINFOCVQNVNLB-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 473.58, ALogP 2.28, HBA 8, HBD 2, PSA 106.42, QED 0.51
Compound (SMILES): O=C(OCc1ccccc1)C1CCCN1C(=O)c1cccs1
InChIKey: BBHSFCJBRGSXFO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.39, ALogP 3.1, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)c1C
InChIKey: DLDHDIRQCIPVKR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.87, HBA 4, HBD 0, PSA 49.58, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)NCCSCc1ccccc1
InChIKey: GNZFKPRTACAROG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.41, ALogP 3.28, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)n1C
InChIKey: PZOPMNWHCYCCBI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71428 nM (pChEMBL 4.145999908447266)
Descriptors: MW 302.35, ALogP -0.04, HBA 6, HBD 1, PSA 88.84, QED 0.79
Compound (SMILES): CCSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FBQRAUYWPYPYIE-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 371.46, ALogP 3.67, HBA 5, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): COc1ccc2c(-c3cc4ccc(OCc5ccc(F)cc5)cc4oc3=O)cc(=O)oc2c1
InChIKey: DLKZNFPNXSDUAY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.41, ALogP 5.29, HBA 6, HBD 0, PSA 78.88, QED 0.34
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: DEICHIKPKMWEFD-OVCLIPMQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.49, ALogP 4.7, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(O)n2n1
InChIKey: DMUPUIQWXNKEQY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.45, ALogP 2.55, HBA 7, HBD 2, PSA 109.48, QED 0.73
Compound (SMILES): CCOc1ccc(C2CC(c3ccc(OC)c(OC)c3)n3nc(N)nc3N2)cc1
InChIKey: BCAYUKJWWBNGFF-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 395.46, ALogP 3.42, HBA 8, HBD 2, PSA 96.45, QED 0.66
Compound (SMILES): Cc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])cc3C)cc([N+](=O)[O-])c2)cc1
InChIKey: VZXQLBZUZNULIW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 439.43, ALogP 4.53, HBA 8, HBD 1, PSA 142.43, QED 0.38
Compound (SMILES): O=C(CC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(c1)COC2=O
InChIKey: UHAIHHDGMTXFSU-XEDLVCFGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.41, ALogP 3.9, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCCCOc1ccc(CC2CCC(=O)NC2=O)cc1
InChIKey: PHUJDAVPFVXMOP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 275.35, ALogP 2.46, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CC(C)=CCCC(C)CN(C)CCc1ccccn1
InChIKey: RCMXYUQVUVBWAJ-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 260.42, ALogP 3.94, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): CSCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: WTRXEPZLZIHAFM-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 416.4, ALogP 4.78, HBA 6, HBD 0, PSA 38.25, QED 0.5
Compound (SMILES): Cc1ccn2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: FRIJHVWBKALJHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.45, ALogP 3.04, HBA 4, HBD 1, PSA 49.64, QED 0.79
Compound (SMILES): CC1(C)CC(=O)C(CC2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: JSCUZLUQVFQIII-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 292.37, ALogP 2.53, HBA 4, HBD 0, PSA 68.28, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLYAZICOBONPRR-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 305.4, ALogP 3.51, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): COc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1
InChIKey: YAHYIQKRLNMFDC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): COc1cc(C(=O)NC2=C(C#N)CCC2)cc(OC)c1OC
InChIKey: NFJATROCONZQDE-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 302.33, ALogP 2.4, HBA 5, HBD 1, PSA 80.58, QED 0.9
Compound (SMILES): Nc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1
InChIKey: HVPDAHDCOOJUMW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.14, ALogP 3.69, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): COCCNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: BKPVNOJMCUCRHE-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 358.49, ALogP 3.96, HBA 5, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Oc2cccc(C(C)=O)c2)nc1
InChIKey: HUQUNINRRCUIPA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.42, ALogP 3.11, HBA 5, HBD 0, PSA 76.57, QED 0.72
Compound (SMILES): CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: NMLQMDKFCPRUTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.53, ALogP 2.53, HBA 6, HBD 2, PSA 109.86, QED 0.54
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1
InChIKey: RIIXVFPGMUUXIU-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 424.54, ALogP 2.32, HBA 5, HBD 2, PSA 109.41, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: IFWWZKFYXGISSW-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.5, ALogP 2.94, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CC(C)OC(=O)c1cc2ccccc2[nH]1
InChIKey: DEQPQVNEKHSACA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.24, ALogP 2.73, HBA 2, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1
InChIKey: GVTVQPOJVPPCPR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.19, ALogP 3.89, HBA 3, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2F)CC1
InChIKey: XIJDFPRJCCQNLN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.45, ALogP 2.21, HBA 7, HBD 0, PSA 76.26, QED 0.48
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)Nc1ccccn1
InChIKey: BJHFNSIWSGOEQE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.27, ALogP 4.08, HBA 7, HBD 1, PSA 90.14, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: YMOULBFPSBIUPB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1785 nM (pChEMBL 5.75)
Descriptors: MW 281.32, ALogP 2.15, HBA 5, HBD 2, PSA 100.61, QED 0.88
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1
InChIKey: AOLOGDKWBXCZEM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.56, ALogP 4.09, HBA 5, HBD 1, PSA 54.34, QED 0.59
Compound (SMILES): O=C(O)c1cc2ccccc2c(N=Nc2cccnc2)c1O
InChIKey: WSKXEBUDSIDPQH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11385 nM (pChEMBL 4.940000057220459)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC(=O)NC=C2
InChIKey: OQNNFDKEVAURGV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 189.21, ALogP 1.34, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: UQNMPZMKCQSVEQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.43, ALogP 3.4, HBA 6, HBD 1, PSA 108.93, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: DZMBXEAGNIKWFQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 291.31, ALogP 4.28, HBA 4, HBD 2, PSA 67.2, QED 0.55
Compound (SMILES): CCOC(=O)C1=NOC2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)C12
InChIKey: QAJWGFBTDXAJQH-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 357.15, ALogP 1.8, HBA 6, HBD 0, PSA 85.27, QED 0.61
Compound (SMILES): Cc1cc(C)c(C(CC(=O)c2cccs2)C(C#N)C#N)c(C)c1
InChIKey: WGUXTEJRUXRZSE-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 322.43, ALogP 4.69, HBA 4, HBD 0, PSA 64.65, QED 0.75
Compound (SMILES): O=c1oc(-c2cc3ccccc3o2)nc2sc3c(c12)CCCC3
InChIKey: YNVYCLOWNUHMBI-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 323.37, ALogP 4.54, HBA 5, HBD 0, PSA 56.24, QED 0.52
Compound (SMILES): CCSc1nnc(NC(=O)c2cccnc2Cl)s1
InChIKey: QTURIKLYKRDXFN-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 300.8, ALogP 2.95, HBA 6, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): COc1cc(C2NC(C(=O)O)CS2)ccc1OCc1ccccc1C#N
InChIKey: DBBRVPMBYWUFIO-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 370.43, ALogP 2.93, HBA 6, HBD 2, PSA 91.58, QED 0.81
Compound (SMILES): COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCCC2)cc1
InChIKey: GOBBEURIXPQVRT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.6, ALogP 3.42, HBA 9, HBD 0, PSA 82.25, QED 0.38
Compound (SMILES): Cc1ccn2cc(CNC(=O)c3ccc(Br)o3)nc2c1
InChIKey: FHAHOKTXJULKKO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.17, ALogP 2.93, HBA 4, HBD 1, PSA 59.54, QED 0.8
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCOCC1
InChIKey: AXJJQOGJQSZOBB-QINSGFPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.95, ALogP 3.18, HBA 5, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIKey: DHVISFQSWKKTCX-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 55296 nM (pChEMBL 4.260000228881836)
Descriptors: MW 248.28, ALogP 1.8, HBA 4, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO
InChIKey: UADHBLLUIWPXPO-NDDXJGTKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 587.51, ALogP 4.27, HBA 7, HBD 1, PSA 80.7, QED 0.47
Compound (SMILES): CCC1CCCCN1c1cc(C)nc2cc(-c3cccc(C)c3)nn12
InChIKey: DHLLUTCBIJFEBI-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 334.47, ALogP 4.78, HBA 4, HBD 0, PSA 33.43, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2N)cc1OC
InChIKey: NPXDLXHRHWBBJZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.54, ALogP 0.41, HBA 10, HBD 1, PSA 129.64, QED 0.48
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCCC(C)C)nc3ccsc3c2=O)cc1
InChIKey: LCZSLOQKGDMAMR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.56, ALogP 3.71, HBA 7, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(OC)cc2)cc1
InChIKey: FEGXAHGJWVINTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.4, ALogP 4.12, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: AWMVQNRNJPDXTM-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 361.77, ALogP 5.28, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCCCC(c1nnnn1C(C)C)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: AEZQCBYEUQGEHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.46, ALogP 2.54, HBA 7, HBD 0, PSA 80.29, QED 0.75
Compound (SMILES): O=C(CSCC(=O)NCc1ccco1)NCc1ccco1
InChIKey: MLUQAINCAZSYBX-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 308.36, ALogP 1.54, HBA 5, HBD 2, PSA 84.48, QED 0.77
Compound (SMILES): CCCN=C(S)Nc1ccc(Cl)cc1Cl
InChIKey: YLYSFUUWZMSBLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.19, ALogP 4.1, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: DDDLQKAFLLKVKU-KNTRCKAVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.54, ALogP 0.91, HBA 10, HBD 1, PSA 148.87, QED 0.39
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1
InChIKey: MZSUJXLJAWVELU-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 463.56, ALogP 2.58, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(NCCN3CCCC3)cc(C)nc12
InChIKey: DCTMFPLSTADYCP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.48, ALogP 3.53, HBA 6, HBD 1, PSA 54.69, QED 0.72
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C(N)=O)c1C
InChIKey: XGWGLUQSFGODKH-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 366.4, ALogP 1.55, HBA 6, HBD 3, PSA 135.79, QED 0.53
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(OCC)ccc3nc1-2
InChIKey: WPOGBMCXTPDDBF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.35, ALogP 3.64, HBA 4, HBD 1, PSA 60.03, QED 0.7
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSCc1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIKey: GIFWPRXWUFMOIC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.64, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1
InChIKey: ZKFBEVONWLYVNU-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 289.79, ALogP 4.27, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCOC(=O)CC(=O)Nc1cc(Cl)ccc1O
InChIKey: CURJRUUSHIFPCE-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 257.67, ALogP 1.94, HBA 4, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): Cc1cc2ccccc2nc1SCC(=O)NC1CCCCC1
InChIKey: LCABDUOYOUSWKG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.45, ALogP 4.08, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C1CCN(C(=O)c2ccc(Cl)cc2)N1
InChIKey: VBBNRSJEFMMXAJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.65, ALogP 1.22, HBA 2, HBD 1, PSA 49.41, QED 0.78