lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)cc1
InChIKey: HJHIUBHFDCXZBJ-HZHRSRAPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.49, ALogP 3.69, HBA 10, HBD 1, PSA 125.82, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)n[nH]2)c(S)cc1Cl
InChIKey: GRYIAOMDOBRKIU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta incubated for 30 mins in presence of dNTP by PAGE based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.34, ALogP 4.25, HBA 6, HBD 4, PSA 99.77, QED 0.45
Compound (SMILES): CCOC(=O)C1(C)Oc2ccccc2NC1=O
InChIKey: KBOOAIFNPGEURG-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.24, ALogP 1.34, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccccn1
InChIKey: AFNYFISVDKGQHJ-XDHOZWIPSA-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 262.32, ALogP 3.47, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): COCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC
InChIKey: HVAVIWUTKSACTM-KLGIMIIGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.52, ALogP 1.2, HBA 8, HBD 1, PSA 102.58, QED 0.46
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)O)C2)c1
InChIKey: TVKIPMFFMHSWBP-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay - set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 1.28, HBA 5, HBD 1, PSA 77.35, QED 0.87
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1
InChIKey: FBEUXTNGJCXXLK-LZYBPNLTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.25, ALogP 2.83, HBA 3, HBD 2, PSA 45.65, QED 0.38
Compound (SMILES): CO/N=C/C1C(=O)CC2c3ccccc3CCN2C1=O
InChIKey: DQZARWXLLYEZPO-CXUHLZMHSA-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 272.3, ALogP 1.33, HBA 4, HBD 0, PSA 58.97, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: JBNKAJXAUDABEL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 353.18, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)s1
InChIKey: RAUQELVUTDMTBN-WOJGMQOQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.38, ALogP 3.97, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
InChIKey: AWPMRDJCWDOCSM-JXFKXHLWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1135.47
Compound (SMILES): CN(/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1
InChIKey: ULIJMUFRLZVTBX-CPNJWEJPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 321.34, ALogP 4.33, HBA 5, HBD 0, PSA 71.88, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(O)c1
InChIKey: JNFRWTHMLBAFLT-QHQVFXOCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.54, ALogP 4.56, HBA 7, HBD 1, PSA 65.37, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(S)n2/N=C/C=C\c2ccccc2OC)cc1
InChIKey: HBRXRORBHIQJBC-OWAXBLPRSA-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 366.45, ALogP 3.8, HBA 7, HBD 1, PSA 61.53, QED 0.53
Compound (SMILES): O=C1N=C(N/N=C/c2ccco2)SC1Cc1ccccc1[N+](=O)[O-]
InChIKey: CNUNJKAIWILZCZ-CXUHLZMHSA-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 344.35, ALogP 2.35, HBA 7, HBD 1, PSA 110.1, QED 0.51
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c(F)c1
InChIKey: OQWISWGHGXMIDP-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 410.83, ALogP 5.04, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnnn1-c1ccc(C)cc1
InChIKey: IMVCADNWVXAQDC-SILNSSARSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.45, ALogP 3.05, HBA 9, HBD 1, PSA 94.29, QED 0.24
Compound (SMILES): COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4ccccc4OC)cn23)cc1OC
InChIKey: LVTHBZFJPGVJGT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89194 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 1, PSA 74.09, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1CN1CCc2cc(OC)c(OC)cc2C1C
InChIKey: ATWQYIPIROSCRV-VTNSRFBWSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 563.65, ALogP 4.62, HBA 9, HBD 1, PSA 100.08, QED 0.27
Compound (SMILES): S=C(NCCN1CCOCC1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: LCUUKKYLAQYQQX-LFVJCYFKSA-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 392.53, ALogP 3.12, HBA 4, HBD 2, PSA 48.89, QED 0.3
Compound (SMILES): CC(=O)N/N=C/c1cc(C(C)C)cc(/C=N/NC(C)=O)c1O
InChIKey: KCVJUJSNWAFDGU-GDWCLCACSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 1.46, HBA 5, HBD 3, PSA 103.15, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cccc(Cl)c2c1Cl
InChIKey: YKYUTGJHMQGHDK-IFRROFPPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 393.25, ALogP 4.7, HBA 5, HBD 1, PSA 59.92, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: PBIZVZSALKGSCY-FSJBWODESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.26, ALogP 4.93, HBA 6, HBD 1, PSA 110.63, QED 0.26
Compound (SMILES): Fc1cccc(/C=N/Nc2nccnc2Cl)c1
InChIKey: AFFQWMIGPWGSAG-FRKPEAEDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.66, ALogP 2.72, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1csc2c1CCCC2
InChIKey: MEXLFAAMHFFHKW-GIJQJNRQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.37, ALogP 3.53, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1ccc(Br)s1
InChIKey: HHBWEIPXSCZNHO-GIJQJNRQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.34, ALogP 4.33, HBA 7, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccccc1Br
InChIKey: LVBYNIUCHZSUCS-HYARGMPZSA-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 395.26, ALogP 5.01, HBA 3, HBD 1, PSA 50.69, QED 0.49
Compound (SMILES): CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)c(F)c3n21
InChIKey: BJABYARMBVPDHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.4, ALogP 2.18, HBA 6, HBD 2, PSA 88.56, QED 0.83
Compound (SMILES): CO/N=C/C(C#N)c1ncc(C(F)(F)F)cc1Cl
InChIKey: LXVBOSFZIQAIKP-HAVNEIBRSA-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 277.63, ALogP 2.99, HBA 4, HBD 0, PSA 58.27, QED 0.63
Compound (SMILES): O=C(O)c1cc(-c2cccs2)n2nccc2n1
InChIKey: WKTFAAHOXCFURQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.26, ALogP 2.16, HBA 5, HBD 1, PSA 67.49, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCC(N)=O)cc2)n1
InChIKey: OUHZERPTTDHQIV-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 470.53, ALogP 4.01, HBA 6, HBD 2, PSA 116.31, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)C1CC1
InChIKey: AHTYQYUTENJTHF-MDWZMJQESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.26, ALogP 1.91, HBA 3, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)C(=NO)c1ccccc1-2
InChIKey: PQUNEYJUWFRWRP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 302.36, ALogP 2.66, HBA 4, HBD 2, PSA 78.76, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1O
InChIKey: XWFUCAUOEPOLSJ-LDADJPATSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.41, ALogP 3.07, HBA 6, HBD 2, PSA 104.83, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1Cn1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O
InChIKey: ZWELOBCZTGMHRQ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.82, ALogP 3.53, HBA 7, HBD 0, PSA 79.65, QED 0.59
Compound (SMILES): Cn1c(O)c(/C=N/NC(=O)c2cc3ccccc3cc2O)c2ccccc21
InChIKey: YEKCRJCUJWQBOX-WSDLNYQXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.39, ALogP 3.51, HBA 5, HBD 3, PSA 86.85, QED 0.39
Compound (SMILES): CNC(=O)c1cc2c(-c3ccccc3F)n[nH]c2s1
InChIKey: HHSVICUMCOBRPT-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.31, ALogP 2.79, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Br.CC(=O)c1sc(N/N=C2\CC3CC2C(C)C3(C)C)nc1C
InChIKey: JHJXPJCHCPFZRN-PUBYZPQMSA-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 305.45, ALogP 4.12, HBA 5, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(N3CCN(S(=O)(=O)C4CC4)CC3)nc2c1
InChIKey: ZIPSWNPEKISEGL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.42, ALogP 1.49, HBA 4, HBD 1, PSA 69.3, QED 0.93
Compound (SMILES): CC(C)Oc1ccc(Br)cc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: IFBRKWVUMSQUIH-SSDVNMTOSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.28, ALogP 4.48, HBA 3, HBD 2, PSA 66.48, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C1c1cccs1
InChIKey: GHLKYWPBYZWXMD-HKWRFOASSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 488.59, ALogP 3.7, HBA 8, HBD 1, PSA 80.89, QED 0.43
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)Nc1cccc2[nH]ncc12
InChIKey: QIXBPDJPNDOGRJ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.75, ALogP 3.54, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1csc2ccccc12
InChIKey: OWNPBRZOWGFAPO-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.35, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): C/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccc(O)c(O)c1
InChIKey: DSLDUNLOIGJICZ-RZWFVBBUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.38, ALogP 3.18, HBA 6, HBD 2, PSA 70.11, QED 0.57
Compound (SMILES): C=CCc1cccc2c(=NO)cc(-c3ccccc3)oc12
InChIKey: HDRLAVNNWSHSOA-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.32, ALogP 4.12, HBA 3, HBD 1, PSA 45.73, QED 0.44
Compound (SMILES): CN(/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIKey: OLHPHMNXKNGHBB-XNTDXEJSSA-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 271.28, ALogP 2.77, HBA 5, HBD 1, PSA 78.97, QED 0.53
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1
InChIKey: MEBUGXQRVIWUQQ-LICLKQGHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.8, ALogP 3.83, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): N#CC(c1cccs1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: BBQCRJKKPKUNGO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  1070 nM (pChEMBL 5.9710001945495605)
Descriptors: MW 391.88, ALogP 4.82, HBA 5, HBD 0, PSA 58.68, QED 0.5
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2cc3c(OC)cc(OC)cc3[nH]2)c1
InChIKey: MVNRBKINADTNIO-SRZZPIQSSA-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 383.4, ALogP 2.97, HBA 6, HBD 2, PSA 94.17, QED 0.48
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2OCC(C)C
InChIKey: DNUARRYUJCTBON-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.79, ALogP 2.93, HBA 5, HBD 0, PSA 49.05, QED 0.75
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)CNC(=O)COc1ccccc1
InChIKey: YKFSORIOSQLHII-CIAFOILYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.39, ALogP 1.73, HBA 5, HBD 2, PSA 89.02, QED 0.53
Compound (SMILES): O=c1c(Oc2ccc3ccccc3c2)c(Cl)cnn1Cc1cccc2ccccc12
InChIKey: HIWNSSWFKHSUSH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.88, ALogP 6.04, HBA 4, HBD 0, PSA 44.12, QED 0.36
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2C2CCCCC2)ccc1O
InChIKey: HHAYYRULDOKMGA-LICLKQGHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.43, ALogP 3.21, HBA 7, HBD 2, PSA 72.53, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)ccc1O
InChIKey: NTMXTSMAUQTNMD-KEBDBYFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.48, ALogP 2.8, HBA 4, HBD 3, PSA 65.88, QED 0.33
Compound (SMILES): CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O
InChIKey: HWODCHXORCTEGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.3, ALogP -0.41, HBA 7, HBD 2, PSA 126, QED 0.79
Compound (SMILES): Cn1cccc1/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIKey: ZTTRPISVENRONA-KAMYIIQDSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 370.84, ALogP 3.06, HBA 5, HBD 1, PSA 70.29, QED 0.66
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccccn1
InChIKey: YFAMMAZGJNPFSY-FZSIALSZSA-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 248.68, ALogP 1.55, HBA 6, HBD 2, PSA 89.08, QED 0.49
Compound (SMILES): COc1cccc2c1O/C(=N\O)C(C(=O)Nc1ccc(C)cc1)C2
InChIKey: LMJZQKXUZQIXNY-ZZEZOPTASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.35, ALogP 2.98, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1O)CC2=O
InChIKey: ZZXXFILYXOTTJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.28, ALogP 3.11, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIKey: LGMNKWQNPQZRHW-WYMPLXKRSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.43, ALogP 3.65, HBA 7, HBD 1, PSA 115.95, QED 0.34
Compound (SMILES): CC(=O)c1ccccc1-c1ncnc2[nH]ccc12
InChIKey: GMXNHZVARFMXAY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.83, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): N/C(Cc1cccc2ccccc12)=N\OC(=O)COc1ccc(Cl)cc1Cl
InChIKey: LREVBPGQNXKTLW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 403.27, ALogP 4.58, HBA 4, HBD 1, PSA 73.91, QED 0.28
Compound (SMILES): COc1ccc2o/c(=N/c3cc(F)ccc3F)c(C(N)=O)cc2c1
InChIKey: CLJKTRGNDGXPIY-HEHNFIMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.29, ALogP 3.05, HBA 4, HBD 1, PSA 77.82, QED 0.8
Compound (SMILES): N#CC(c1cccc(C(F)(F)F)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: JSJMMQTWBCMACN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  1530 nM (pChEMBL 5.815000057220459)
Descriptors: MW 453.85, ALogP 5.77, HBA 4, HBD 0, PSA 58.68, QED 0.39
Compound (SMILES): CCOc1ccccc1/C=C(/C#N)C(N)=O
InChIKey: GTVCQYRQARFCIP-YFHOEESVSA-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 216.24, ALogP 1.48, HBA 3, HBD 1, PSA 76.11, QED 0.61
Compound (SMILES): COc1ccc(/N=C/c2c(O)c3ccccc3n2C(C)=O)cc1
InChIKey: IIHKAHBOILFNBK-YBFXNURJSA-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 308.34, ALogP 3.77, HBA 5, HBD 1, PSA 63.82, QED 0.75
Compound (SMILES): Clc1cccc(/C=N/Nc2ncnc3ccccc23)c1
InChIKey: NMIGSHVBGMMIAN-DJKKODMXSA-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 282.73, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccco1
InChIKey: CEFFPPKYDGVONT-SSDVNMTOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.8, ALogP 4.31, HBA 7, HBD 2, PSA 110.36, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)C1c1ccc([N+](=O)[O-])o1
InChIKey: FYPJEIHWGLUUJM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.36, ALogP 3.89, HBA 7, HBD 1, PSA 115.17, QED 0.49
Compound (SMILES): CN1CCC(C(=O)n2nc(N)c3cc(-c4cn(Cc5ccccc5)nn4)ccc32)CC1
InChIKey: HWGZXYUOXGVACR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.5, ALogP 2.91, HBA 8, HBD 1, PSA 94.86, QED 0.55
Compound (SMILES): O=S1(=O)N=C(N/N=C/c2ccc(Br)o2)c2ccccc21
InChIKey: YJNRVVWPILYMNE-VGOFMYFVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.19, ALogP 2.11, HBA 5, HBD 1, PSA 84.03, QED 0.66
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1
InChIKey: ROLPZICWXAQMTP-UDWIEESQSA-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 351.23, ALogP 4.3, HBA 3, HBD 1, PSA 50.69, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)Oc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: XEYJRYQYDOLNPU-HYARGMPZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 375.38, ALogP 4.57, HBA 6, HBD 1, PSA 93.83, QED 0.22
Compound (SMILES): O=C(O)c1ccc(N/N=C/C(Br)=C/c2ccccc2)cc1
InChIKey: IUDAOHGNPUJUAD-FJYMYNMMSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.2, ALogP 4.22, HBA 3, HBD 2, PSA 61.69, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl
InChIKey: SOWIGVMKLFSQHL-IFRROFPPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.25, ALogP 4.7, HBA 5, HBD 1, PSA 59.92, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)=N\NC(N)=S
InChIKey: DYBCULMZPQWAIG-KPSZGOFPSA-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 352.77, ALogP 2.9, HBA 3, HBD 3, PSA 79.51, QED 0.44
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(CC4CCCO4)c3nc12
InChIKey: IEZPKQRQIUHFHV-SGWCAAJKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.46, ALogP 2.14, HBA 8, HBD 0, PSA 114.64, QED 0.45
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2C2CCCCC2)cc(Br)c1O
InChIKey: UTOLQRVJNWFUSN-GIJQJNRQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 beta Activity Measured in Biochemical System Using Microfluidics - 2046-10_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 411.33, ALogP 3.97, HBA 7, HBD 2, PSA 72.53, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)c(C(=O)O)c1OC
InChIKey: SFQOCXQQMPVABS-MZJWZYIUSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5208 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.49, ALogP 4.62, HBA 5, HBD 3, PSA 113.01, QED 0.28
Compound (SMILES): Cc1cc(C)cc(NC(=O)NC2=NN(c3ccccc3)C(=O)C2)c1
InChIKey: KHLFMQGTPNVRPN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.37, ALogP 3.18, HBA 3, HBD 2, PSA 73.8, QED 0.89
Compound (SMILES): CNC(=O)COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1
InChIKey: RTDSHUGNRVXRHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.49, ALogP 2.18, HBA 8, HBD 4, PSA 148.33, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2C1c1ccccc1
InChIKey: CUXHMKUDOJUELY-XNTDXEJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.43, ALogP 2, HBA 7, HBD 0, PSA 73.8, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nccnc2Cl)c1
InChIKey: XVSSCVUOXQOFIU-VIZOYTHASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.67, ALogP 2.48, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1
InChIKey: HHCQZRFAYCXZND-CIAFOILYSA-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 390.47, ALogP 3.7, HBA 6, HBD 2, PSA 87.96, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: OJLMLBGQIFKNGV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.44, ALogP 4.03, HBA 4, HBD 3, PSA 87.3, QED 0.64
Compound (SMILES): O/C(=C\C=N\c1ccccc1O)c1ccco1
InChIKey: BMYXKFQBICLQGA-FHGRNIPQSA-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 229.24, ALogP 3.29, HBA 4, HBD 2, PSA 65.96, QED 0.63
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIKey: QLTQZWVOUNTISN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.32, ALogP 2.51, HBA 7, HBD 1, PSA 110.62, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIKey: LKRQLYBYTPCUHR-XAYXJRQQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.46, ALogP 2.6, HBA 9, HBD 0, PSA 121.06, QED 0.29
Compound (SMILES): CC(C)NC(=S)N/N=C1\CCCc2ccccc21
InChIKey: HBGKGHZTNYTFMD-DTQAZKPQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.39, ALogP 2.6, HBA 2, HBD 2, PSA 36.42, QED 0.63
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1cc2ccccc2cc1O
InChIKey: OXEYGYWVHBJIQJ-LVZFUZTISA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.31, ALogP 4.14, HBA 6, HBD 2, PSA 109.1, QED 0.42
Compound (SMILES): CCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: CCPNBNPNOBGXFV-BZZOAKBMSA-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 485.66, ALogP 4.67, HBA 6, HBD 0, PSA 79.7, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: ORRACJOLCZOMMH-LICLKQGHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.43, ALogP 2.81, HBA 8, HBD 2, PSA 143.91, QED 0.34
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1[nH]nc2c1CCCC2
InChIKey: KGPNGADYTKOPRG-UDWIEESQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.38, ALogP 3.21, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: BKWJAKQVGHWELA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.61, ALogP 2.89, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1
InChIKey: KTRPQRRUSCXPIR-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.52, ALogP 3.92, HBA 8, HBD 3, PSA 160.23, QED 0.22
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cc(O)nc(O)n2)c2ccccn2c1C(=O)c1ccccc1
InChIKey: SONNGSFFXSRLCR-FSJBWODESA-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.41, ALogP 2.44, HBA 8, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc(/C=N/c3nc4ccccn4c3-c3ccco3)o2)ccc1Cl
InChIKey: AYBYEPHXICIWIQ-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.82, ALogP 6.17, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: SXMCJSLCSAKPNR-NYYWCZLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.32, ALogP 1.49, HBA 7, HBD 1, PSA 96.04, QED 0.39
Compound (SMILES): Cc1ccc(CC2SC(N/N=C/c3ccco3)=NC2=O)cc1
InChIKey: GNZUBEWFZBQCLW-LICLKQGHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.38, ALogP 2.75, HBA 5, HBD 1, PSA 66.96, QED 0.7
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2
InChIKey: NWUXAQZDESOKKL-MFKUBSTISA-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 467.37, ALogP 4.81, HBA 5, HBD 1, PSA 68.51, QED 0.43
Compound (SMILES): Nc1ncnc2c1sc1ncnc(N)c12
InChIKey: IUEBPIPDFMCSTP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 218.25, ALogP 0.8, HBA 7, HBD 2, PSA 103.6, QED 0.58