lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(Sc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)cc1
InChIKey: DNTFMUNYHMYUNM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.57, ALogP 5.49, HBA 4, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccccc2OCc2ccc(F)cc2)cc1
InChIKey: XOQASPJLNQBBCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.45, ALogP 3.66, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=NC#N)SCC(=O)NC2CC2)cc1
InChIKey: KERZAKNCUIVVGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 2.35, HBA 5, HBD 2, PSA 86.51, QED 0.48
Compound (SMILES): CC(O)C(C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: DYJVZTAMQYDCLP-VCSAJMHUSA-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 384.52, ALogP 3.49, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)NN=C1CCCCCC1)S(C)(=O)=O
InChIKey: VYSYTMMNTUXOAR-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 365.5, ALogP 2.9, HBA 4, HBD 1, PSA 78.84, QED 0.64
Compound (SMILES): COCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: NVHLVMDKRHTAHP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.48, ALogP 1.91, HBA 6, HBD 1, PSA 94.17, QED 0.64
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)sc2c1
InChIKey: OKJSWIBYUUFAFM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.46, ALogP 4.36, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(c3ccc(C)cc3C)CC2)c2ccccc12
InChIKey: DGNPUBVKDRUOGT-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 389.5, ALogP 4.35, HBA 5, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): O=C(c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MGXNYBVKEOWFQD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.55, ALogP 3.89, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIKey: ZHZIATMAWOILEL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 360.37, ALogP 4.46, HBA 5, HBD 2, PSA 84.59, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(NCCc3ccccc3)ncnc21
InChIKey: GAKREAONIXWSIC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.85, ALogP 4.43, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)cc1
InChIKey: PFINWMRFEFWYQL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.45, ALogP 4.32, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cccc21
InChIKey: BPQAUXWAEPYEJM-NHHXIYCKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.36, ALogP -0.65, HBA 9, HBD 5, PSA 153.75, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: QZCUCDHGADIULE-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 348.79, ALogP 4.52, HBA 4, HBD 0, PSA 72.68, QED 0.57
Compound (SMILES): CN(C(=O)CSCC(=O)O)C1CCCCC1
InChIKey: OBHLBCSJXQBZAK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.34, ALogP 1.6, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC(C)c2ccccc2)c1C
InChIKey: RJTSCSXTXXPNJB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.45, ALogP 4.68, HBA 3, HBD 1, PSA 51.1, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIKey: SGDQQBFWWNHURJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.86, ALogP 2.22, HBA 4, HBD 1, PSA 80.31, QED 0.89
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC
InChIKey: PCZSFDVUNYTLEZ-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 496.52, ALogP 1.17, HBA 9, HBD 1, PSA 115.33, QED 0.52
Compound (SMILES): CCC1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Br)cc2)C1
InChIKey: OHNDUBYZFBHKOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.15, ALogP 4.67, HBA 3, HBD 1, PSA 52.9, QED 0.74
Compound (SMILES): COc1ccc(-c2noc(CN(C(=O)c3ccc(OC(C)=O)cc3)C(C)C)n2)cc1OC
InChIKey: FLDXMPBOQKSGES-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 439.47, ALogP 3.73, HBA 8, HBD 0, PSA 103.99, QED 0.39
Compound (SMILES): CCN=C(S)N(CCc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: OSHKCMOVBPUDBU-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 460.58, ALogP 1.82, HBA 5, HBD 2, PSA 113.14, QED 0.28
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1
InChIKey: LXFFUJCYWBVJBW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.36, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1ccc(N(Cc2cc3ccccc3nc2O)C(=O)c2ccco2)c(C)c1
InChIKey: VVBCLFIUCVTQRE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.42, ALogP 5, HBA 4, HBD 1, PSA 66.57, QED 0.55
Compound (SMILES): COc1cccc(OCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1
InChIKey: FWSAUZCXTGUKTC-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 406.87, ALogP 4.8, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): NNC(=O)c1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: CXZMPXJTNZMSKQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 267.29, ALogP 1.27, HBA 5, HBD 2, PSA 77.87, QED 0.43
Compound (SMILES): CCn1c(NCc2cccs2)nc2ccccc21
InChIKey: LCRDMJORNGCEFL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.36, ALogP 3.73, HBA 4, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): Cc1ccc2cc(N)ccc2n1
InChIKey: TYJFYUVDUUACKX-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): CCCCC1=NN2C(=N)CC(=O)N=C2S1
InChIKey: BGPFMXRXQPCZQA-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 224.29, ALogP 1.8, HBA 4, HBD 1, PSA 68.88, QED 0.79
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NCCN(CC)CC)c(=O)c21
InChIKey: DQPZYCZTPHGAPC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  5696.62 nM (pChEMBL 5.24399995803833)
Descriptors: MW 383.5, ALogP 2.22, HBA 6, HBD 1, PSA 72.16, QED 0.61
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)Nc1ccc(F)c(Cl)c1
InChIKey: QJLPLVGQZWYTEN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.77, ALogP 3.11, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): CCSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1
InChIKey: ZPBVJWMGLGQORP-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 381.5, ALogP 3.39, HBA 7, HBD 1, PSA 85.09, QED 0.63
Compound (SMILES): Cl.Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: KNJKRQXCFJCQHC-PLLRLONFSA-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 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): O=C1COc2ccc(C(=O)CCl)cc2N1
InChIKey: MIAHXWVABDHISZ-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 225.63, ALogP 1.44, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)c1c[nH]c2ccccc12
InChIKey: LDBMUOFBARYYRY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.82, ALogP 4.67, HBA 3, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccncc1
InChIKey: QVVXTGMSSVTVRJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.48, ALogP 3.48, HBA 7, HBD 1, PSA 93.53, QED 0.5
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIKey: HXIOBZDAMNASRU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.5, ALogP 2.2, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): Brc1ccc(-c2ccccc2)cc1
InChIKey: PKJBWOWQJHHAHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.11, ALogP 4.12, HBA 0, HBD 0, PSA 0, QED 0.69
Compound (SMILES): CCCC(=O)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.Cl
InChIKey: YSSXITAIEAVRNB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.44, ALogP 3.04, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1
InChIKey: DADKJZNZOPSAEI-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 423.5, ALogP 2.28, HBA 9, HBD 1, PSA 99.63, QED 0.48
Compound (SMILES): Cc1ccc(Nc2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])cc1C
InChIKey: CHQQAIWDGSVMBJ-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 6094 nM (pChEMBL 5.210000038146973)
Descriptors: MW 358.4, ALogP 2.92, HBA 8, HBD 3, PSA 128.23, QED 0.53
Compound (SMILES): NC(S)=NNC(=O)c1cccc(Br)c1
InChIKey: RGXFOKHIGCHXKR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.14, ALogP 1.34, HBA 2, HBD 3, PSA 67.48, QED 0.33
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1OC
InChIKey: GACYSSXNAFFNQK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.38, ALogP 4.52, HBA 5, HBD 1, PSA 76.07, QED 0.45
Compound (SMILES): COc1cc(Cl)c(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c(OC)c1
InChIKey: MQEWUWBTYAVFGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.89, ALogP 4.13, HBA 7, HBD 1, PSA 99.89, QED 0.59
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCc3ccccc3C2)s1
InChIKey: WAORCEVSIRLDJN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.65, ALogP 4.03, HBA 7, HBD 0, PSA 84.41, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)CN2C(=O)N(c3cc(C)ccc3C)S(=O)(=O)c3ccccc32)c1OC
InChIKey: JIVFKKBMLXXADY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 509.58, ALogP 3.77, HBA 6, HBD 1, PSA 105.25, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: IUZXCUXOFJSOJE-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 445.54, ALogP 1.69, HBA 6, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): CC(C)c1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: HAUQIWOBYGUGLK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.42, ALogP 3.61, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.NC1(C(=O)OCc2ccccc2)CCCC1
InChIKey: JSLBQWTZDSOEJN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 219.28, ALogP 2, HBA 3, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc([N+](=O)[O-])cc2)no1
InChIKey: VHVXGZDDADGJCI-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 45434 nM (pChEMBL 4.340000152587891)
Descriptors: MW 445.39, ALogP 4.42, HBA 8, HBD 1, PSA 139.92, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIKey: RUOJVNPMEQZKMW-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  21600 nM (pChEMBL 4.665999889373779)
Descriptors: MW 338.41, ALogP 2.86, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: MRWXACSTFXYYMV-FDDDBJFASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity against calf intestine adenosine deaminase enzyme
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 252.23, ALogP -1.56, HBA 8, HBD 3, PSA 113.52, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1cccnc1
InChIKey: SMPFNDUXAATSKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 3.32, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc12
InChIKey: JXWAUXIYQPMAOR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 254.25, ALogP 3.59, HBA 4, HBD 1, PSA 82.3, QED 0.43
Compound (SMILES): CCN(CC)CC(=O)NCc1cc(-c2ccc(OC)cc2)no1
InChIKey: JTNKUTNKSGQTCO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.39, ALogP 2.31, HBA 5, HBD 1, PSA 67.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WUDWHMYRTPEBLR-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 508.6, ALogP 2.22, HBA 8, HBD 2, PSA 134.77, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c3ccccc32)c1
InChIKey: UZCNWFMPVOQZLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.44, ALogP 4.52, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(OCC)cc2)o1
InChIKey: RULYXMFBONQHIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.5, ALogP 4.62, HBA 4, HBD 2, PSA 66.74, QED 0.6
Compound (SMILES): COc1ccc2nc(O)c(-c3noc(-c4ccc(F)cc4)n3)cc2c1
InChIKey: FJQADEHMIMENRE-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.31, ALogP 3.81, HBA 6, HBD 1, PSA 81.27, QED 0.61
Compound (SMILES): Cc1ccc(Cn2c(C(C)NC(=O)c3ccccc3)nc3ccccc32)cc1
InChIKey: REDMOHMXLCKZIB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 4.88, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)c1C
InChIKey: VJKSUWKHFUKFJW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.49, ALogP 1.03, HBA 5, HBD 3, PSA 132.2, QED 0.68
Compound (SMILES): CCCC(=O)Nc1ccc(Br)cn1
InChIKey: GPUHGOJHYYRRJH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.1, ALogP 2.58, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])n1
InChIKey: IDODATBEPNILGS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.45, ALogP 1.34, HBA 8, HBD 1, PSA 140.97, QED 0.51
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccccc2)c2ccccc2N1
InChIKey: UTVUJCAHSHFXCQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.33, ALogP 1.83, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1cccc(OCCNC(=O)c2nc[nH]n2)c1
InChIKey: NRBQTYGTSXZAJI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.92, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): CCc1cccc(CC)c1N(COC)C(=O)Cn1c(CC)nc2ccccc21
InChIKey: CFPQIOCAEWOYAY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CC(C)CCNC(=O)CN=C(S)N(Cc1ccccc1)Cc1cccnc1
InChIKey: LTBCLPAPHWLRJV-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 384.55, ALogP 3.53, HBA 3, HBD 2, PSA 57.59, QED 0.39
Compound (SMILES): O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccc(O)cc1
InChIKey: AGCXWRBNCJJTAU-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 348.43, ALogP 4.45, HBA 4, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CCO)CC2)s1
InChIKey: ZQJXVKQHFJILLS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.62, ALogP 1.19, HBA 9, HBD 1, PSA 107.88, QED 0.66
Compound (SMILES): O=C(COC(=O)C1=Cc2ccccc2OC1)NC1CCCC1
InChIKey: RBANZFGDMOXXEL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.34, ALogP 2.06, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CC(C)(C)n1c(=O)[nH]c2c(c1=O)CCC2
InChIKey: LZVLHYATTFSHMM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 208.26, ALogP 0.78, HBA 3, HBD 1, PSA 54.86, QED 0.68
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc3nc(C(F)(F)F)nn3cc21
InChIKey: BWXQYCBCNLSICT-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 332.29, ALogP 3.06, HBA 5, HBD 0, PSA 60.15, QED 0.69
Compound (SMILES): Cc1c(C)n(CC(O)CN2CCCCCC2)c2ccccc12
InChIKey: WDPNGXRIQKAUPQ-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 300.45, ALogP 3.5, HBA 3, HBD 1, PSA 28.4, QED 0.94
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: QEWXGMXSEDJVII-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.73, ALogP 4.01, HBA 4, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): O=C(NCCn1ccc2ccccc21)c1ccc(Cl)cc1
InChIKey: JMPAHNDBKGCIJF-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 298.77, ALogP 3.72, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)c1
InChIKey: CWULQULDCAFHBO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 510.58, ALogP 2.21, HBA 9, HBD 2, PSA 129.89, QED 0.37
Compound (SMILES): Cl.N=c1ccccn1Cc1ccccc1
InChIKey: XGHWYMGETWNJOK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 184.24, ALogP 2.02, HBA 2, HBD 1, PSA 28.78, QED 0.74
Compound (SMILES): O=C(NCCOCCOCCNC(=O)c1ccccc1)c1ccccc1
InChIKey: MWSBXDXXNMRDHT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.42, ALogP 1.88, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(Cl)c1
InChIKey: QJDZWJJFMVOUKR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.88, ALogP 2.62, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1
InChIKey: DDJYTBSCALLQIQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.21, ALogP 4.16, HBA 5, HBD 0, PSA 65.22, QED 0.64
Compound (SMILES): CC(C)C(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1
InChIKey: RNKFERLREQPLOA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.47, ALogP 2.27, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(NC(=O)COc2ncnc3ccccc23)c(C(=O)OCC)c1C
InChIKey: CJFNKODXCLNXGE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.48, ALogP 3.37, HBA 9, HBD 1, PSA 116.71, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)Nc2ccccc2)n[nH]1
InChIKey: QJZOKKQLKHUJEE-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 295.32, ALogP 1.39, HBA 5, HBD 2, PSA 101.15, QED 0.81
Compound (SMILES): CN1C(CC(=O)Nc2ccc(Br)cc2)c2ccccc2CC1(C)C
InChIKey: YPVMVWFHOJLRSK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.32, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)Cc2coc3ccc4ccccc4c23)cc1S(=O)(=O)N1CCOCC1
InChIKey: YOCUYKUAUSSWQB-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 480.54, ALogP 3.8, HBA 6, HBD 1, PSA 98.08, QED 0.45
Compound (SMILES): O=C(CCSCc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1
InChIKey: PJMDIJYZNSKWPD-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 376.47, ALogP 3.94, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1
InChIKey: ZMGJNUKBAFEFMK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.37, ALogP 2.11, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): Cc1ccsc1CNn1cnnc1SCc1ccc(Cl)cc1
InChIKey: RMGTWJLIOQSYNK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.9, ALogP 4.34, HBA 6, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: XKBHHJLZPOQOFS-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 274.35, ALogP 2.02, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): Cl.c1coc(CN2CCN(C(c3cccs3)c3nnnn3C3CCCC3)CC2)c1
InChIKey: GKWCHIJMUNZGAF-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 398.54, ALogP 3.35, HBA 8, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1
InChIKey: BRFBBNKNLLUPGW-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 322.46, ALogP 5.84, HBA 3, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2c(C)c(Cl)ccc2s1
InChIKey: WHTFGILUDNHWFK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.72, ALogP 3.22, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): Cc1ccc(OCc2cc(=O)n3cc(C)sc3n2)c(C)c1
InChIKey: HNTZONRRPXYRMD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.38, ALogP 3.26, HBA 5, HBD 0, PSA 43.6, QED 0.75
Compound (SMILES): CN=C(S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1
InChIKey: WOGKVVIRZFPLLF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.2, ALogP 5.28, HBA 2, HBD 1, PSA 27.96, QED 0.37
Compound (SMILES): COc1ccccc1C1C(C(N)=O)=C(C)Nc2ncnn21
InChIKey: NFJZJTREEDFDPE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.31, ALogP 1.06, HBA 6, HBD 2, PSA 95.06, QED 0.88
Compound (SMILES): Cc1cccc(C)c1N=C(S)N1CCC(c2ccccc2)C1
InChIKey: DQXFXINBEJSCIO-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 310.47, ALogP 4.71, HBA 1, HBD 1, PSA 15.6, QED 0.48