lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: JDDUSBJGJDPWHD-BUVRLJJBSA-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 433.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.13, QED 0.19
Compound (SMILES): CNC(=O)N(O)C1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C
InChIKey: NTWIGNCOACPQAH-VCHYOVAHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.53, ALogP 2.56, HBA 6, HBD 2, PSA 71.41, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(N/N=C/c2ccccn2)cc1.O=S(=O)(O)O
InChIKey: VNMQWOVGNBKUQU-GIXCQGAQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.38, ALogP 2.69, HBA 6, HBD 2, PSA 91.63, QED 0.53
Compound (SMILES): COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(C)o2)c1C#N
InChIKey: RAWPOXIPNNLXJD-IFRROFPPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.25, ALogP 2.6, HBA 7, HBD 1, PSA 109.74, QED 0.54
Compound (SMILES): CC(C)/N=C/c1c(O)[nH]c2ccccc12
InChIKey: QSKURTJZFPXKQO-NTUHNPAUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.26, ALogP 2.7, HBA 2, HBD 2, PSA 48.38, QED 0.72
Compound (SMILES): Cc1nc2c(n1O)CCC/C2=N\O
InChIKey: MBRAXOWMEHLJIO-UXBLZVDNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 181.19, ALogP 0.94, HBA 5, HBD 2, PSA 70.64, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)c1
InChIKey: UPKNMIKLTDWZAX-HZHRSRAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.44, ALogP 3.51, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): CSc1sccc1/C=N/O
InChIKey: ZVPVUKOTPDJXLV-QPJJXVBHSA-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 173.26, ALogP 2.28, HBA 4, HBD 1, PSA 32.59, QED 0.32
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12
InChIKey: WCLLFLOGMULJSH-BRJLIKDPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.45, ALogP 2.83, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): C(=N/n1cnnc1)\c1nc2ccccc2[nH]1
InChIKey: UNIWRTPPHYVIFV-WLRTZDKTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 212.22, ALogP 1.04, HBA 5, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccncc1
InChIKey: GPZDYTLXFCWDQP-KOEQRZSOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.46, ALogP 3.8, HBA 4, HBD 0, PSA 31.73, QED 0.67
Compound (SMILES): O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: UOAYGRKFEABSAL-VXLYETTFSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.78, ALogP 2.82, HBA 6, HBD 3, PSA 133.93, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1
InChIKey: FOPWLTXRPLTGAU-YSURURNPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.36, ALogP 3.88, HBA 4, HBD 1, PSA 59.92, QED 0.4
Compound (SMILES): COc1ccc(/N=C2/S/C(=C\c3cccs3)C(=O)N2CC(C)C)cc1
InChIKey: NVTXFIZIPZQLGF-GDOHLEIWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.52, ALogP 5.02, HBA 5, HBD 0, PSA 41.9, QED 0.69
Compound (SMILES): CCC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: PSWGUKXVGCWRPF-SFQUDFHCSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 332.38, ALogP 2.31, HBA 5, HBD 1, PSA 84.83, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: DZPXDYQJSRSRLF-WYMPLXKRSA-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 410.87, ALogP 3.18, HBA 6, HBD 2, PSA 101.27, QED 0.5
Compound (SMILES): CSc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: FEUJFHLHUSWSKD-XDJHFCHBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.45, ALogP 3.56, HBA 4, HBD 0, PSA 18.84, QED 0.64
Compound (SMILES): CCOC1OC(O)=C(Cl)/C1=N\c1ccccc1C
InChIKey: IUBJIEILKOGSHV-RVDMUPIBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 267.71, ALogP 3.43, HBA 4, HBD 1, PSA 51.05, QED 0.91
Compound (SMILES): O=C(N/N=C/c1cccs1)C(=O)Nc1cccc(Cl)c1
InChIKey: YCVAGDYKBFFBHR-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.76, ALogP 2.49, HBA 4, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccncc2)n(C)c1=O
InChIKey: IBRJIFVOHPIBLC-DJKKODMXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.36, ALogP -0.63, HBA 9, HBD 1, PSA 116.17, QED 0.48
Compound (SMILES): Cc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: YXZQFVGYUCERHF-XDJHFCHBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.39, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: HTHQMBZQXUCNSA-BSYVCWPDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.52, ALogP 2.85, HBA 8, HBD 1, PSA 114.73, QED 0.48
Compound (SMILES): O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: YOCZTKMBEOXKIX-PGGKNCGUSA-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 463.38, ALogP 2.17, HBA 5, HBD 1, PSA 88.07, QED 0.24
Compound (SMILES): O=C(N/N=C/c1ccc2nccnc2c1)c1ccccc1O
InChIKey: RKMKGEXXUVVZBP-VXLYETTFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.3, ALogP 2.1, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): COc1nc(N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(N2CCOCC2)n1
InChIKey: AAMYPSGMIHVGNJ-UDWIEESQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.41, ALogP 2.33, HBA 11, HBD 1, PSA 141.04, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2(C)CC2(Br)Br)cc1
InChIKey: VLPHOGVNKLAASS-FRKPEAEDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.08, ALogP 3.34, HBA 2, HBD 1, PSA 41.46, QED 0.49
Compound (SMILES): O=S(=O)(CCc1ccccc1)/N=C/c1cccs1
InChIKey: MATYVFNCSUKKKF-SDNWHVSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 279.39, ALogP 2.74, HBA 3, HBD 0, PSA 46.5, QED 0.79
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: GFFITMCXNVXICV-VCHYOVAHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.3, ALogP 3.31, HBA 5, HBD 2, PSA 96.21, QED 0.44
Compound (SMILES): C/C(CC(C)C)=N\Oc1nc(C)cc(C)n1
InChIKey: MMZJKSVFQORMFM-RVDMUPIBSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 2.89, HBA 4, HBD 0, PSA 47.37, QED 0.58
Compound (SMILES): COc1ccc(/C=N/OCc2ccccc2C#N)c(OC)c1
InChIKey: NISWRFRRGSLWNY-YBFXNURJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.33, ALogP 3.13, HBA 5, HBD 0, PSA 63.84, QED 0.61
Compound (SMILES): COCc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N
InChIKey: VVKWYFAYAFLLCA-AWQFTUOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.38, ALogP 1.3, HBA 10, HBD 2, PSA 146.34, QED 0.37
Compound (SMILES): CC(=O)/C(=N/Nc1ccccc1C)N1CCOCC1.Cl
InChIKey: VCEIXQWWDCGGSL-ULQCMBKMSA-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 261.32, ALogP 1.64, HBA 4, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)c2c(n1C)CCC/C2=N\O
InChIKey: PGEAWYODMNZPGJ-NTEUORMPSA-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 = 19514 nM (pChEMBL 4.710000038146973)
Descriptors: MW 250.3, ALogP 2.02, HBA 5, HBD 1, PSA 63.82, QED 0.5
Compound (SMILES): CCC/N=c1\cc(C)oc(O)c1C(=O)CCC
InChIKey: UBSUYPCUKAGSDR-GXDHUFHOSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 237.3, ALogP 2.59, HBA 4, HBD 1, PSA 62.8, QED 0.8
Compound (SMILES): CC/C(=N\CCN1CCNCC1)C1=C(O)CC(C)(C)CC1=O
InChIKey: XYLKYSCKKQQDQA-CPNJWEJPSA-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 307.44, ALogP 1.94, HBA 5, HBD 2, PSA 64.93, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: JQQLCKJYGSZBKT-LFVJCYFKSA-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 418.55, ALogP 4.09, HBA 7, HBD 2, PSA 85.33, QED 0.48
Compound (SMILES): Cc1ccc(Cl)cc1/N=C/C1=C(O)CCC1
InChIKey: UKFGNHCTWPEZJS-OVCLIPMQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.71, ALogP 4.35, HBA 2, HBD 1, PSA 32.59, QED 0.76
Compound (SMILES): COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc(OC)c1OC
InChIKey: WKGROERAEILFAN-WSDLNYQXSA-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 395.42, ALogP 3.44, HBA 7, HBD 1, PSA 95.18, QED 0.49
Compound (SMILES): CCOc1ccc(N/C=C/C(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: JYGYYQOWHSNLBM-ZHACJKMWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.35, ALogP 4.11, HBA 5, HBD 1, PSA 81.47, QED 0.36
Compound (SMILES): CN(C)CCC/N=C/c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
InChIKey: GOGBKZVAGVSMLM-HZHRSRAPSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 405.53, ALogP 4.23, HBA 7, HBD 1, PSA 66.54, QED 0.37
Compound (SMILES): COC(=O)/C(=C\Nc1ccccc1N)c1ncc(C(F)(F)F)cc1Cl
InChIKey: XJCXZEKNSULGQR-NTMALXAHSA-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 371.75, ALogP 3.96, HBA 5, HBD 2, PSA 77.24, QED 0.48
Compound (SMILES): CCc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1
InChIKey: YBOPJFYZJACRPD-SFQUDFHCSA-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 269.35, ALogP 2.28, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3COc3ccc(F)cc3)cc2)c1
InChIKey: SOLWWSVYXLDYHK-AMVVHIIESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 542.53, ALogP 3.6, HBA 11, HBD 2, PSA 155.57, QED 0.2
Compound (SMILES): CCOc1ccc(C/C(=N/CCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIKey: PYXASOVNELSQPI-IADYIPOJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.59, ALogP 5.91, HBA 5, HBD 1, PSA 68.12, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)o1
InChIKey: ZSIPYGQUTOAVIX-VIZOYTHASA-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 291.33, ALogP 1.53, HBA 5, HBD 2, PSA 83.7, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
InChIKey: GKQPCPXONLDCMU-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 455.55, ALogP 4.4, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): COc1ccc(N2/C(=N/C(=O)CCCc3ccccc3)SC3CS(=O)(=O)CC32)cc1
InChIKey: HFHKJXTVHMBVMB-FCQUAONHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.58, ALogP 3.32, HBA 5, HBD 0, PSA 76.04, QED 0.68
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2cccs2)/c(=N/Cc2cccs2)s1
InChIKey: ABUTXCASCOZXRU-MSUUIHNZSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 378.5, ALogP 2.97, HBA 8, HBD 0, PSA 60.66, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2)cc1
InChIKey: LBZNLVBJDKUXEH-VCHYOVAHSA-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 365.84, ALogP 2.08, HBA 4, HBD 2, PSA 87.63, QED 0.61
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1cccc(Br)c1
InChIKey: ACUOUZFYXZRSIC-WOJGMQOQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.32, ALogP 3.97, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccco1)N/N=C/c1cccs1
InChIKey: RECLUEGHOCOHBX-VGOFMYFVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.31, ALogP 1.22, HBA 5, HBD 2, PSA 83.7, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2C1c1coc2ccccc2c1=O
InChIKey: RPKTUOJFZNRNDO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.47, ALogP 4.8, HBA 6, HBD 1, PSA 89.1, QED 0.74
Compound (SMILES): C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1
InChIKey: IKRVHLFAAZPPPA-CVKSISIWSA-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 422.49, ALogP 3.75, HBA 8, HBD 0, PSA 79.99, QED 0.25
Compound (SMILES): CC/C(=N\NC(=O)c1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: LHTXTBHARWTTLH-GHRIWEEISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.35, ALogP 2.83, HBA 3, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): COc1ccccc1NCC(=O)N/N=C(\C)c1ccc(Br)s1
InChIKey: FLKVAOSEAAMHGZ-VCHYOVAHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.28, ALogP 3.47, HBA 5, HBD 2, PSA 62.72, QED 0.59
Compound (SMILES): O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: BPIOJCNNAOQBHP-PXNMLYILSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.77, ALogP 2.38, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1O
InChIKey: KDRIBRBDAUHPFM-QJOMJCCJSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.49, ALogP 3.13, HBA 5, HBD 2, PSA 99.07, QED 0.45
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)/C=C\c2ccccc2)c1O
InChIKey: VQRRSATXHPCJII-DLNWUCCESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.38, ALogP 1.68, HBA 5, HBD 3, PSA 100.02, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C2Cc3ccccc3O/C2=N\O)cc1C
InChIKey: BNQUKPMAOXDZMK-ZZEZOPTASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.35, ALogP 3.28, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccccn2)cc1
InChIKey: COMNRDWXQPLTHT-LFIBNONCSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 241.29, ALogP 2.93, HBA 4, HBD 1, PSA 46.51, QED 0.65
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: XSKYLZQRYUCTJO-SZXQPVLSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.45, ALogP 2.71, HBA 8, HBD 0, PSA 110.98, QED 0.45
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCC1
InChIKey: OBRPTBMTKGIPQL-RGVLZGJSSA-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 335.23, ALogP 5.05, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N1CCCCCC1
InChIKey: NVHDCXFLWGLHSN-GXDHUFHOSA-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 231.3, ALogP 1.83, HBA 4, HBD 0, PSA 57.21, QED 0.58
Compound (SMILES): CCNc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc2ccccc12
InChIKey: AAIBHJAHAXUPAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.39, ALogP 2.93, HBA 7, HBD 2, PSA 131.55, QED 0.38
Compound (SMILES): O/N=C1\CC(O)Cc2nonc21
InChIKey: PABXNIVMTDYVDL-QPJJXVBHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 169.14, ALogP -0.45, HBA 6, HBD 2, PSA 91.74, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)CCn1nnc2ccccc21)c1ccco1
InChIKey: JKHCODLGWJBVLA-LFIBNONCSA-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 297.32, ALogP 1.95, HBA 6, HBD 1, PSA 85.31, QED 0.58
Compound (SMILES): COc1cc(OC)c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIKey: KCOXIGRBPDNGFP-GIJQJNRQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.21, ALogP 3.14, HBA 6, HBD 1, PSA 103.06, QED 0.45
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc32)cc1
InChIKey: MMGREINXECAQOH-MZJWZYIUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.57, ALogP 4.1, HBA 7, HBD 2, PSA 105.81, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2cn(C)c3ccccc23)cc1OC
InChIKey: GPVABKWPJLTZHL-FOKLQQMPSA-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 394.43, ALogP 2.08, HBA 6, HBD 2, PSA 93.95, QED 0.47
Compound (SMILES): C/N=C1\SC(C(=O)O)CC(=O)N1C
InChIKey: NWIDFNCGAHZMPM-FPLPWBNLSA-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 202.24, ALogP 0.02, HBA 4, HBD 1, PSA 69.97, QED 0.65
Compound (SMILES): COc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: FWXICXLDOZJLNX-WGOQTCKBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): CC(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FFFYLIDSAKFNSD-XQNSMLJCSA-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 410.52, ALogP 2.72, HBA 8, HBD 1, PSA 75.11, QED 0.58
Compound (SMILES): C(=N/c1nc2ccccc2n1Cc1ccccc1)\c1cccs1
InChIKey: WVBRUUFGHJMSLF-DEDYPNTBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.42, ALogP 4.9, HBA 4, HBD 0, PSA 30.18, QED 0.49
Compound (SMILES): CCOc1ccc(N2CC(C(=O)N/N=C/c3sccc3C)CC2=O)cc1
InChIKey: HYMJDFHNDNPPAK-RGVLZGJSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.46, ALogP 2.96, HBA 5, HBD 1, PSA 71, QED 0.63
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3c(OC)ccc4ccccc34)c2c1
InChIKey: BWUKOBODZHJCND-VULFUBBASA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.54, ALogP 4.96, HBA 6, HBD 1, PSA 72.81, QED 0.25
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccncc2)s1
InChIKey: PWAZOSYCMVBHKQ-RIYZIHGNSA-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 245.31, ALogP 2.22, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccccc1Cl
InChIKey: MXIGUEHPVFXSQF-CXUHLZMHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.75, ALogP 2.56, HBA 6, HBD 1, PSA 102.42, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c4c(cccc24)CC3)[nH]n1
InChIKey: JBLPGHAOGSXDIB-ZMOGYAJESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.42, ALogP 4, HBA 5, HBD 2, PSA 113.28, QED 0.29
Compound (SMILES): CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(OC)cc1
InChIKey: CGATWLVTOIJMGA-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 3.74, HBA 6, HBD 1, PSA 68.87, QED 0.7
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccccc1
InChIKey: LIRZIWZRWLHBBX-XDHOZWIPSA-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 313.33, ALogP 2.69, HBA 3, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Br)cc1
InChIKey: WCDLRNWCOVTWOI-ZHACJKMWSA-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 360.21, ALogP 4.04, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): O=C(N/N=C1/CCCc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: XTOGSEVMAKOQNH-VLGSPTGOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.32, ALogP 2.97, HBA 6, HBD 1, PSA 127.74, QED 0.67
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(Cl)c(-c2ccco2)c(Cl)c1)=C(/O)OCC
InChIKey: AQEKUGLDXQUDLY-AGSNZIIGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.24, ALogP 5.32, HBA 6, HBD 1, PSA 81.26, QED 0.3
Compound (SMILES): Cc1c(/C=N/n2cnnc2)c2ccccc2n1C
InChIKey: NEYBDDPRTAQYRG-FRKPEAEDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.28, ALogP 1.96, HBA 5, HBD 0, PSA 48, QED 0.64
Compound (SMILES): Cc1cc(C)c2ccc(=O)n(CC(=O)N/N=C/c3ccccc3Cl)c2n1
InChIKey: KJPVMGQVLIXGFB-UFFVCSGVSA-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 368.82, ALogP 2.82, HBA 5, HBD 1, PSA 76.35, QED 0.57
Compound (SMILES): COc1ccc(/C=C2C(=N\O)\C3CCN\2CC3)cc1.Cl
InChIKey: BPULIISTWNUWJM-WABAECDUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.32, ALogP 2.59, HBA 4, HBD 1, PSA 45.06, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)C23CCC(C)(/C(=N/O)C2)C3(C)C)c1
InChIKey: VWCWMIWZTVRELG-XSFVSMFZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.4, ALogP 3.98, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): CN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2
InChIKey: ZVNLVWZPXSDVTD-ZBJSNUHESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.42, ALogP 3.14, HBA 6, HBD 1, PSA 80.23, QED 0.85
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIKey: UVQSJCVSCCIYOU-YBFXNURJSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  67740 nM (pChEMBL 4.169000148773193)
Descriptors: MW 334.38, ALogP 2.55, HBA 6, HBD 1, PSA 85.06, QED 0.57
Compound (SMILES): CC1CCCC(C)N1/N=C/c1ccccc1OC(F)F
InChIKey: SLCKKVHNXCAZQY-VCHYOVAHSA-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 282.33, ALogP 3.88, HBA 3, HBD 0, PSA 24.83, QED 0.78
Compound (SMILES): CC/C(Cc1ccccc1)=N/NC(=O)CNc1ccc(F)cc1
InChIKey: IZTHNEQXQUZLCB-PGMHBOJBSA-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 313.38, ALogP 3.36, HBA 3, HBD 2, PSA 53.49, QED 0.61
Compound (SMILES): CCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)ccc1OCCN1CCOCC1
InChIKey: BEIAJQLZVSOUFR-HAVVHWLPSA-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 463.56, ALogP 2.12, HBA 8, HBD 1, PSA 98.69, QED 0.4
Compound (SMILES): O=C1C(/C=N/c2ccc(F)cc2)=C(O)c2ccccc21
InChIKey: UBEQJTYGPIBSTN-GIJQJNRQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.26, ALogP 3.69, HBA 3, HBD 1, PSA 49.66, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: VUQUWZYIEHTQLW-KGENOOAVSA-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 417.49, ALogP 1.55, HBA 6, HBD 1, PSA 97.3, QED 0.54
Compound (SMILES): O=C(Cn1nnc2ccccc21)N/N=C\c1cccs1
InChIKey: ITTJJIAUMPQPMH-ZSOIEALJSA-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 285.33, ALogP 1.64, HBA 6, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)CSc2ccccn2)c1C
InChIKey: YDHGYWTWVMSZDV-RQZCQDPDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.42, ALogP 2.16, HBA 6, HBD 1, PSA 72.17, QED 0.5