lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1ccccc1C(F)(F)F
InChIKey: WXJNFLMFZVKNOS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.42, ALogP 3.81, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Oc1ccccc1N
InChIKey: WUZQPBRFCWOLAW-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 235.2, ALogP 1.1, HBA 7, HBD 1, PSA 109.1, QED 0.48
Compound (SMILES): CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1
InChIKey: BNDWIWCKYBUTIZ-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 352.46, ALogP 0.92, HBA 5, HBD 0, PSA 73.82, QED 0.81
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@@H]1O
InChIKey: HKXQUNNSKMWIKJ-YPMHNXCESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.26, ALogP 1.36, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)OC)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: OUGSIEMQVOYZDH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.38, ALogP 1.48, HBA 8, HBD 0, PSA 92.42, QED 0.65
Compound (SMILES): CCCCCCC(C)OC(=O)c1ccccc1C(=O)O
InChIKey: DUJBEEUYBSLMGM-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 278.35, ALogP 3.9, HBA 3, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): O=C(CSc1nnc(C2COc3ccccc3O2)o1)NC1CCCCC1
InChIKey: RZFZXTZURCZARZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 3.12, HBA 7, HBD 1, PSA 86.48, QED 0.8
Compound (SMILES): CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: MMBSCBVEHMETSA-GDAWTGGTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.39, ALogP 4.33, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): Cn1ccc(C(=O)NC(=S)N2CCSCC2)n1
InChIKey: GLCAYVNCQJEFFA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 270.38, ALogP 0.48, HBA 5, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nccs1
InChIKey: VMBASGIUVLNASL-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 347.4, ALogP 1.81, HBA 7, HBD 1, PSA 91.61, QED 0.66
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: NDHTVZOVNBIJTD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.42, ALogP 2.73, HBA 4, HBD 0, PSA 58.86, QED 0.69
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccc2ccccc12
InChIKey: FXOUURZUQORQME-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.55, ALogP 4.26, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: VTPJRWMUJQSNGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.46, ALogP 3.18, HBA 5, HBD 2, PSA 95.94, QED 0.79
Compound (SMILES): CNc1ccnc(-c2ccccc2CN(C)C)n1
InChIKey: NKJOFYWBNXZNEM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.33, ALogP 2.25, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-XJBJIUMVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1
InChIKey: SSRUDYZBDPEOFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.49, ALogP 4.35, HBA 6, HBD 0, PSA 79.11, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(F)ccc3F)c(C)o2)c1
InChIKey: ZRYGBQJNXVEYFP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.44, ALogP 3.49, HBA 6, HBD 1, PSA 98.5, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CSc1n[nH]c(-c2ccccc2OC)n1
InChIKey: FNIKVUDOBMQGLQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.42, ALogP 2.44, HBA 5, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(F)c1
InChIKey: ASWIYHPDPJUGAL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.91, ALogP 2.59, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2Cl)c2ccccc21
InChIKey: FQZVTKPJTJNQCN-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 272.74, ALogP 3.04, HBA 3, HBD 0, PSA 26.93, QED 0.7
Compound (SMILES): Cc1cccc2c1nc(-c1ccccc1)n1nnnc21
InChIKey: JADLDVCEEQBBDH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.29, ALogP 2.65, HBA 5, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: CKFMRTUJIPNTPA-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 = 7101 nM (pChEMBL 5.150000095367432)
Descriptors: MW 501.61, ALogP 4.9, HBA 7, HBD 0, PSA 71.97, QED 0.32
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC1=O
InChIKey: NHLHPHZLLSKMBS-NFBCFJMWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 587.57, ALogP -0.29, HBA 9, HBD 7, PSA 248.88, QED 0.17
Compound (SMILES): CCc1ccc(-c2nc(SCC(=O)NCCOC)c(-c3ccc(C)cc3)[nH]2)cc1
InChIKey: BLPDXCXHOJKJCO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.56, ALogP 4.47, HBA 4, HBD 2, PSA 67.01, QED 0.4
Compound (SMILES): COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIKey: JZFXRLNYENSBQV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.94, ALogP 4.11, HBA 6, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)NC1CCCCC1
InChIKey: BSMSTXNZZWTSPB-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 301.46, ALogP 3.51, HBA 1, HBD 3, PSA 39.85, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: FVZYVMXFUJYLAW-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 362.37, ALogP 1.83, HBA 7, HBD 1, PSA 118.54, QED 0.74
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)NCc3cccnc3)cc21
InChIKey: LXKSZUQXOFQKHZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.4, ALogP 2.47, HBA 4, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): O=C(NNC(=S)NCC1CCCO1)c1ccc(Cl)s1
InChIKey: XSRIULFZEKSCMQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.84, ALogP 1.69, HBA 4, HBD 3, PSA 62.39, QED 0.58
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(Oc2ccc(NC(=O)CN3CCOCC3)cc2)cc1
InChIKey: ONEHYZISXLZYNP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.53, ALogP 2.02, HBA 7, HBD 2, PSA 92.37, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2cccs2)cc1
InChIKey: QFXRNRYHUUPFCQ-ATVHPVEESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.44, ALogP 3.56, HBA 5, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): COc1cc(NC(=O)Cn2c(C)cc3ccccc3c2=O)cc(OC)c1OC
InChIKey: CAZGIWNATCYFBK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.42, ALogP 2.97, HBA 6, HBD 1, PSA 78.79, QED 0.71
Compound (SMILES): S=C(c1ccc(-c2ccccc2)cc1)N1CCOCC1
InChIKey: UFOJHOBTUJFOEG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.4, ALogP 3.36, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCOC(=O)/C=C/CN(C(=O)OC(C)(C)C)S(=O)(=O)N1CC=CC1
InChIKey: DCYYBHPSZRLMCJ-CMDGGOBGSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 360.43, ALogP 1.46, HBA 6, HBD 0, PSA 93.22, QED 0.4
Compound (SMILES): COc1ccccc1CN=C(S)Nc1cc(C)ccc1C
InChIKey: FQOPSXOYNWGNQJ-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 300.43, ALogP 4.21, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)cc1
InChIKey: ZPPMUHBUDAWUSI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.49, ALogP 2.91, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CCC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KZZPEHIODMPEIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 310.42, ALogP 2.46, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1OC
InChIKey: GAUQASGOZWDJET-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 340.42, ALogP 2.48, HBA 5, HBD 0, PSA 43.7, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Oc1ccccc1O
InChIKey: AZHFQMWQZSLRTA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2824.15 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.25, ALogP 3.55, HBA 7, HBD 1, PSA 128.63, QED 0.57
Compound (SMILES): Clc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)cc1
InChIKey: KNDFILOFIZERPW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.92, ALogP 4.46, HBA 7, HBD 1, PSA 68.77, QED 0.34
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl
InChIKey: AUODDLQVRAJAJM-PTTDBYGSSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): Cc1ccc(N2C(=O)CC(Nc3ccccc3)C2=O)cc1
InChIKey: RVFNOQRZECLLNS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 280.33, ALogP 2.74, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)N1CCC(C)CC1
InChIKey: BIDATKRSBNAMDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.44, ALogP 3.83, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)OCn1nnc2ccccc2c1=O
InChIKey: HHQLHXVVDAMVEM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.21, ALogP 3.07, HBA 7, HBD 0, PSA 83.31, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: UIGRMPPDAXQVHB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.34, ALogP 3.82, HBA 5, HBD 0, PSA 52.08, QED 0.47
Compound (SMILES): N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)o1
InChIKey: KVGVFRSNTWZISP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.2, ALogP 3.7, HBA 3, HBD 0, PSA 57.24, QED 0.83
Compound (SMILES): COc1ccc(CCCC(=O)O)c(C)c1
InChIKey: SDCCJOGFKKGOBC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 208.26, ALogP 2.41, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(OC)c2OC)CC1
InChIKey: JGNZDNGRHHYTMK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.54, ALogP 4.32, HBA 6, HBD 0, PSA 57.23, QED 0.53
Compound (SMILES): CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: CNKAZAKWHJWMPF-FKHNWUCXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.52, ALogP 3.43, HBA 5, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc2c(N3CCC4(CC3)OCCO4)ncnc21
InChIKey: QDXAIYAFDRWOFG-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 404.83, ALogP 2.41, HBA 8, HBD 0, PSA 78.19, QED 0.66
Compound (SMILES): O=C(NN1C(=O)c2ccccc2C1=O)C1C2CCCCC21
InChIKey: KKMRIUHFSQSHDS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.31, ALogP 1.75, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[s+]([O-])n1Cc1ccccc1
InChIKey: QLSAUETWQATGKK-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 347.31, ALogP 2.59, HBA 7, HBD 0, PSA 131.34, QED 0.4
Compound (SMILES): O=C(c1ccccn1)c1conc1C(=O)c1ccc(Br)cc1
InChIKey: QTLBOFPZHOJBJP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 357.16, ALogP 3.29, HBA 5, HBD 0, PSA 73.06, QED 0.67
Compound (SMILES): Cc1cc(Cc2cc(C)c(N)cc2N)c(N)cc1N
InChIKey: HGVQBXSOAUVVNX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.35, ALogP 2.22, HBA 4, HBD 4, PSA 104.08, QED 0.62
Compound (SMILES): CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C
InChIKey: XJAIXLYFCYJXRN-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 306.45, ALogP 2.37, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCCc3ccccc3)ccc12
InChIKey: HKODOUVMSMKVQG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.32, ALogP 3.72, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc(C2SCC(=O)N2CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: YYSJHNTZISOVJS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.52, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=S(=O)(CCc1nc2ccccc2o1)c1ccc2ccccc2c1
InChIKey: RCBREHKTEXSSAO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.4, ALogP 4, HBA 4, HBD 0, PSA 60.17, QED 0.56
Compound (SMILES): c1ccc2c(c1)C(=Nc1ccc(N=C3c4ccccc4-c4ccccc43)cc1)c1ccccc1-2
InChIKey: GCKQVENQMOTMOW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.53, ALogP 7.99, HBA 2, HBD 0, PSA 24.72, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1
InChIKey: IIJPGUVYCGCBSL-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 501.38, ALogP 3.24, HBA 6, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: BPKLOBRKWZLYLU-ISUBTBOSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 472.68, ALogP 7.63, HBA 2, HBD 0, PSA 27.03, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(N2CCc3c(C)c(C#N)c4nc5ccccc5n4c32)cc1
InChIKey: UFEGEACSNDFNCL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 1, PSA 73.43, QED 0.56
Compound (SMILES): Cc1nc2ccn(Cc3ccco3)c(=O)c2cc1C(=O)NCc1ccccc1
InChIKey: NNXPBIRIFDBQNT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.41, ALogP 3.28, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): O=C(Nc1cccc2ccccc12)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1
InChIKey: NBJQRPMGUZYFRH-RCCKNPSSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.48, ALogP 5.22, HBA 5, HBD 2, PSA 101.34, QED 0.24
Compound (SMILES): COC(=O)c1cn(Cc2cccc(C)c2)nn1
InChIKey: GUXMRWWLXFEIMJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 231.25, ALogP 1.42, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)cc1OC
InChIKey: ZGSYISQGHCTCMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.47, ALogP 2, HBA 6, HBD 1, PSA 86.33, QED 0.73
Compound (SMILES): c1ccc(CC2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIKey: XCHZJXXJXZTARJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.43, ALogP 4.19, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ILROLKAWTJALIA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.5, ALogP 2.6, HBA 8, HBD 0, PSA 76.38, QED 0.48
Compound (SMILES): C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIKey: ANFCNSGZSRNCPM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.57, ALogP 2.21, HBA 7, HBD 1, PSA 93.53, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)cc1
InChIKey: FYCCIVCLXIUOIJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.62, ALogP 5.22, HBA 6, HBD 1, PSA 58.87, QED 0.36
Compound (SMILES): O=C(O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: JJPOVMZLCXNDCU-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 336.37, ALogP 4.22, HBA 5, HBD 1, PSA 76.22, QED 0.44
Compound (SMILES): COc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIKey: RNPZLBVYTMWNMV-RVDMUPIBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.35, ALogP 2.66, HBA 6, HBD 1, PSA 98.54, QED 0.64
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIKey: IXDADFFYFCAYMS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.46, ALogP 3.1, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: WARXBWBLPKRZAS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.47, ALogP 3.3, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)s1
InChIKey: CBCJEGYWJYSSFO-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 428.51, ALogP 2.07, HBA 8, HBD 1, PSA 95.86, QED 0.7
Compound (SMILES): CC(C)c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1N
InChIKey: WLHBHXWWYOUAMT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.46, ALogP 0.79, HBA 8, HBD 1, PSA 110.49, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccc(F)cc3)cnn2-c2ccc(F)cc2)CC1
InChIKey: MTJUPRVIUUUFTQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.56, ALogP 5.2, HBA 5, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(OC)cc2)cc1
InChIKey: ZMIIQXLXWATXIB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 442.47, ALogP 1.49, HBA 6, HBD 4, PSA 134.86, QED 0.34
Compound (SMILES): COc1cccc(N2CC(=O)N(NC(=O)CSc3nc(C)cc(C)c3C#N)CC2=O)c1
InChIKey: VBGWHFCEKYTNGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.5, ALogP 1.58, HBA 7, HBD 1, PSA 115.63, QED 0.68
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1
InChIKey: IOJYJRCENIEYQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.52, ALogP 3.73, HBA 6, HBD 1, PSA 73.1, QED 0.54
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2ccco2)c1C
InChIKey: IKLQZIQKLMAVEX-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 274.35, ALogP 3.02, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): CCn1cc(C(=O)N(CCCN2CCOCC2)Cc2ccco2)c(=O)c2ccc(C)nc21
InChIKey: RAXAIJJXUOQQGL-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 438.53, ALogP 2.68, HBA 7, HBD 0, PSA 80.81, QED 0.54
Compound (SMILES): CSc1ccc(C2NC(c3ccccc3)=NO2)cc1
InChIKey: UVKXDTPTMFRVBP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.36, ALogP 3.39, HBA 4, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIKey: QOLJVKDWAGKZTH-RMKNXTFCSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.19, ALogP 4.95, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): O=C(O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F
InChIKey: XSJNLTMLNRRDMX-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 329.25, ALogP 3.38, HBA 4, HBD 2, PSA 67.15, QED 0.83
Compound (SMILES): OCCn1nc(-c2ccccc2)cc1-c1ccccc1
InChIKey: AOFZRKYYWGXJES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.21, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: CKSLLWHFRQAKNB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.84, ALogP 5.38, HBA 4, HBD 2, PSA 79.54, QED 0.45
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(N2CCCC2=O)cc1
InChIKey: MQGGIXIXYIEYPU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.98, ALogP 3.41, HBA 4, HBD 1, PSA 55.89, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1
InChIKey: JRJXDYIUFGONRI-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11610 nM (pChEMBL 4.934999942779541)
Descriptors: MW 328.44, ALogP 2.84, HBA 4, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl
InChIKey: UBCKGWBNUIFUST-YHYXMXQVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.96, ALogP 5.6, HBA 4, HBD 0, PSA 44.76, QED 0.39
Compound (SMILES): CC(C)(CNC(=O)CN1C(=O)c2ccccc2C1=O)CNC1=NS(=O)(=O)c2ccccc21
InChIKey: BURCNAKXGHFUNZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.51, ALogP 1.16, HBA 6, HBD 2, PSA 125.01, QED 0.63