lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1
InChIKey: LALKETJQMQOWNX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.43, ALogP 1.36, HBA 6, HBD 0, PSA 60.25, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: VQOSCISORUFRQB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.92, ALogP 2.56, HBA 4, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): Cc1ccnc(N2C(=O)c3ccccc3C2O)c1
InChIKey: NEKYOTRRQORTES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.26, ALogP 2.04, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1
InChIKey: PZIJFLXCERPLPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.48, ALogP 2.49, HBA 7, HBD 1, PSA 81.41, QED 0.66
Compound (SMILES): Cn1c(C(=O)NCc2cccs2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: UVHXCBHPGHRYJO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.43, ALogP 3.02, HBA 5, HBD 1, PSA 56.03, QED 0.62
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1
InChIKey: WKLKIUIJGJSSCD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.56, ALogP 5.37, HBA 7, HBD 0, PSA 67.93, QED 0.37
Compound (SMILES): Nc1c(Cl)nc(-c2ccccc2)nc1Cl
InChIKey: WYMSKTBVPZTMHU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 240.09, ALogP 3.03, HBA 3, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): CCC1(CC)C(=O)N=C2c3ccccc3C(=O)N21
InChIKey: IBBXRTAGWSQYKU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 242.28, ALogP 1.99, HBA 2, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(F)cc2c1=O
InChIKey: OQMLZHABXASMDX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 529.55, ALogP 2.46, HBA 8, HBD 1, PSA 118.38, QED 0.54
Compound (SMILES): COc1ccc2c(c1)cc1n2CCN=C1NCCO.Cl
InChIKey: NGZGASYHGLPILL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.31, ALogP 0.99, HBA 5, HBD 2, PSA 58.78, QED 0.86
Compound (SMILES): Cc1nnc(SCc2ccc(Cl)cc2Cl)nc1O
InChIKey: JBHRBFPAOPVRHM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.19, ALogP 3.48, HBA 5, HBD 1, PSA 58.9, QED 0.88
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Br)o1
InChIKey: KCMZXFSMDWJEGA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 395.21, ALogP 4.87, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCCC1
InChIKey: ONQVKAPKFWAXET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.41, ALogP 3.23, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: YPSHUGXUGWKYQI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 426.33, ALogP 4.34, HBA 5, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): Cc1ccc(NC(S)=NC2CCSc3ccccc32)cc1C
InChIKey: ARPHMXMCCZACNG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.51, ALogP 5.24, HBA 2, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1
InChIKey: XTHGMMSMWJSJSG-YRNVUSSQSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 273.34, ALogP 4.44, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6COC(=O)C6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZTFGOPUOTATSAL-CFVDWFIMSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 3854 nM (pChEMBL 5.409999847412109)
Descriptors: MW 586.68, ALogP -1.44, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccn2)CC1
InChIKey: OGUHZBZEVODPDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.54, ALogP 2.52, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C)c1C
InChIKey: CCDQXEBVFIFRPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.41, ALogP 1.66, HBA 8, HBD 2, PSA 123.94, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1SC(Nc2ccccc2)=C(c2nc3ccccc3s2)C1=N
InChIKey: LWYDPGRQTYLOHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 491.04, ALogP 6.81, HBA 6, HBD 3, PSA 77.87, QED 0.29
Compound (SMILES): CC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccco3)cc12
InChIKey: FYSSQXHLZRZKGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.31, ALogP 3.5, HBA 5, HBD 0, PSA 61.44, QED 0.42
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: NNJZGUNGTBOGKG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.89, ALogP 4.34, HBA 5, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIKey: VVQACMJPAXFECK-RGEXLXHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 2.2, HBA 6, HBD 1, PSA 88.18, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3cc4oc(C)cc4n3Cc3c(F)cccc3Cl)CC2)CC1
InChIKey: CTBPMGZIZCMXLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 573.07, ALogP 4.97, HBA 6, HBD 1, PSA 97.02, QED 0.45
Compound (SMILES): COCCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIKey: BRCFZLHPGDQFNJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.37, ALogP 2.62, HBA 7, HBD 0, PSA 96.49, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)ccc1C
InChIKey: HQTTXEOZFSLGEV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.44, ALogP 4.73, HBA 4, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): Cc1ccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc2c1C.Cl
InChIKey: STAFVKIDNKYHGF-VRTOBVRTSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.56, ALogP 4.58, HBA 5, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): CC(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1
InChIKey: UEACYNBCJMLKEX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.81, ALogP 5.13, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: PMKGRFSNNPPKJU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.89, ALogP 3.64, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: IDVNMDAFOIXAGD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.43, ALogP 2.83, HBA 7, HBD 0, PSA 91.14, QED 0.25
Compound (SMILES): CCOC(=O)c1cn2cccnc2n1
InChIKey: SORASSFGEFQWIH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 191.19, ALogP 0.91, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FJIPATIWDIHOPO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.86, ALogP 3.46, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): COCCNC(=O)c1snc2ccc(Cl)cc12
InChIKey: VQSAXVSEVWYFRS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.74, ALogP 2.33, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): O=C1/C(=C\c2cccnc2)Sc2ccccc21
InChIKey: BKRNIMZTMJQFSU-MDWZMJQESA-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 239.3, ALogP 3.41, HBA 3, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CCOc1ccccc1Oc1coc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: ARKIIDCJFUSGPQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.36, ALogP 4.8, HBA 7, HBD 0, PSA 88.11, QED 0.34
Compound (SMILES): COc1ccc(OCCn2ccnc2C)cc1.O=C(O)C(=O)O
InChIKey: DHSWBZFPWVYVLW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 232.28, ALogP 2.28, HBA 4, HBD 0, PSA 36.28, QED 0.79
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1
InChIKey: AGBKTJQMYVMEIC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.48, ALogP 3.62, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1
InChIKey: DVBSBXBABNLMIS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 266.77, ALogP 1.88, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=c1c2cc(Br)ccc2nc(SCC2CCCO2)n1Cc1ccco1
InChIKey: RTIAYBSGYFSRQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.32, ALogP 4.07, HBA 6, HBD 0, PSA 57.26, QED 0.46
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(S)nc3c2)cc1
InChIKey: GJJYIQJJIOIBKP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.39, ALogP 2.93, HBA 6, HBD 2, PSA 81.43, QED 0.72
Compound (SMILES): Cc1ccc(C2OC3=C(C(=O)CC(C)(C)C3)C(N)=C2C#N)o1
InChIKey: UFIGLUNGMFLBAE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.34, ALogP 3.04, HBA 5, HBD 1, PSA 89.25, QED 0.86
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccccc1[N+](=O)[O-]
InChIKey: YKPBKFSPTSXQKK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.36, ALogP 2.85, HBA 9, HBD 0, PSA 125.43, QED 0.21
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1
InChIKey: WGKVSRZCNJJENJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.38, ALogP 3.56, HBA 4, HBD 0, PSA 63.41, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1sccc1SCc1cccc(C(F)(F)F)c1
InChIKey: DZAYTJFRVLLLHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.45, ALogP 6.45, HBA 3, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2)cc1-c1nc2ccccc2n1C
InChIKey: LKCLDBWNAGGALM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.82, ALogP 4.46, HBA 4, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): CCCCSc1nc(O)c(C(=O)OCC)cc1C#N
InChIKey: FJBIVLWGQIEJOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.35, ALogP 2.73, HBA 6, HBD 1, PSA 83.21, QED 0.49
Compound (SMILES): NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1
InChIKey: UZIUTJBYUHKEGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.37, ALogP 4.03, HBA 5, HBD 1, PSA 106.77, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)Oc2ccccc2)c2cccnc2)CC1
InChIKey: BVQOJJBYAZZTJC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.52, ALogP 3.74, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)oc2cc1O
InChIKey: YKENATCGIDPECY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.46, ALogP 4.59, HBA 5, HBD 1, PSA 84.58, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: AJZYCLUWDCVNLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.47, ALogP 4.74, HBA 7, HBD 1, PSA 94.05, QED 0.46
Compound (SMILES): O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1Cl)c1ccco1
InChIKey: DRISEDISKPZJOH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.82, ALogP 2.84, HBA 6, HBD 1, PSA 89.6, QED 0.73
Compound (SMILES): CCCNC(=O)c1nnsc1Sc1ccc(Cl)cc1
InChIKey: DKKLVLFNQPZSEF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.84, ALogP 3.48, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCCC4)c2C)cc1
InChIKey: BMWNRJRZMDCIDF-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.48, ALogP 4.37, HBA 5, HBD 1, PSA 72.95, QED 0.68
Compound (SMILES): c1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccncc3)nn12
InChIKey: CNZMAAGKRYLVED-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.38, ALogP 2.65, HBA 8, HBD 0, PSA 73.79, QED 0.51
Compound (SMILES): c1ccc2c(CNc3ccc(CNc4nc[nH]n4)cc3)cccc2c1
InChIKey: VEROXRHTGXSPLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.41, ALogP 4.18, HBA 4, HBD 3, PSA 65.63, QED 0.5
Compound (SMILES): Cl.Oc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: OLGHHEMGDBCXCK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.39, ALogP 4.81, HBA 5, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: SCXUCYQEHLHTSN-DHZHZOJOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.47, ALogP 2.81, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): O=C(NCC1CCCO1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: VILZAACEVTVIMZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.82, ALogP 1.54, HBA 8, HBD 2, PSA 115.05, QED 0.68
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: YFVUBFLBKGOYLX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.62, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CNC4CC4)cc3)sc2c1.O=C(O)C(=O)O
InChIKey: XVTZWEYZBZDXDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.45, ALogP 3.96, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CC(C)CSc1nc2c(O)nnc(O)c2n1Cc1ccccc1
InChIKey: KOPPNJUZEQMEHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.41, ALogP 3.03, HBA 7, HBD 2, PSA 84.06, QED 0.7
Compound (SMILES): Cc1nc(/C=C/c2ccccc2)nc(O)c1-c1ccccc1
InChIKey: CEENWMACEMUHQH-OUKQBFOZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.35, ALogP 4.33, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): Cn1c(-c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)nc2ccccc21
InChIKey: WQIMUBLPKIDRQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.5, ALogP 4.96, HBA 6, HBD 1, PSA 74.55, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2ncccn2)CC1
InChIKey: SPEUPCBWEHYOSO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.44, ALogP 4.12, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1
InChIKey: XPUBTMXZZANGEZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 508.38, ALogP 5.35, HBA 5, HBD 1, PSA 109.62, QED 0.34
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(C#N)cc1
InChIKey: OFKAYRQVWXHVSH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.3, ALogP 3.35, HBA 3, HBD 0, PSA 45.27, QED 0.66
Compound (SMILES): C=CCNc1nc(O)c2ccccc2n1
InChIKey: ZETWMYAXMHEBAD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 201.23, ALogP 1.93, HBA 4, HBD 2, PSA 58.04, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)c(OC)c1
InChIKey: LHZIGNUPBFCUEJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.41, ALogP 4.24, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): N=C(N)Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1
InChIKey: CFFKDDLABFMJTH-UHFFFAOYSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 315.36, ALogP 1.29, HBA 5, HBD 3, PSA 112.17, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)CC1
InChIKey: QCXLWRIYGBFHOG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.44, ALogP 3.65, HBA 5, HBD 0, PSA 83.97, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1
InChIKey: NVHMURLZEVVSCF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.38, ALogP 2.81, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)n4ccsc4n3)nnc12
InChIKey: NNEXVPCAEITEGN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.51, ALogP 2.82, HBA 10, HBD 0, PSA 86.56, QED 0.4
Compound (SMILES): COc1cc2nc(CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)nc(O)c2cc1OC
InChIKey: QPTPEVRWZQRGSG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 467.53, ALogP 2.26, HBA 9, HBD 2, PSA 109.28, QED 0.52
Compound (SMILES): O=C(O)c1cc(N2CCOCC2)nc2ccccc12
InChIKey: SXKAHOLXYICUEG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.28, ALogP 1.77, HBA 4, HBD 1, PSA 62.66, QED 0.89
Compound (SMILES): Cc1cc(O)nc2ccc(Cl)cc12
InChIKey: VQMIYHVFVPSLGB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 193.63, ALogP 2.9, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)NCCc2nnc(S)n2C)c1
InChIKey: WUPMVGNHKXZWHA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.37, ALogP 1.38, HBA 5, HBD 2, PSA 59.81, QED 0.83
Compound (SMILES): Cc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)NCC3CCCO3)c3ccccc32)c1
InChIKey: KIWJGDMDRPTPRV-RCCKNPSSSA-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 443.55, ALogP 4.54, HBA 5, HBD 1, PSA 76.28, QED 0.41
Compound (SMILES): COS(=O)(=O)[O-].Cn1c(-c2ccc3ccccc3n2)[n+](C)c2ccccc21
InChIKey: RYOGHPXSTSQCPA-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.35, ALogP 3.22, HBA 2, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): Cc1cc2cc(CN(Cc3ccco3)C(=O)C3CCCCC3)c(O)nc2cc1C
InChIKey: HEISPDUCXHSEJU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.5, ALogP 5.26, HBA 4, HBD 1, PSA 66.57, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1.Cl
InChIKey: TUBDCUGRHBVNIS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.43, ALogP 2.88, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)ccc1O
InChIKey: IMNCAAKVONXCMJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.39, ALogP 3.56, HBA 6, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(O)=C1C1c3ccccc3C(=O)N21
InChIKey: LEESQCZPCZPWQC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.47, ALogP 5.7, HBA 4, HBD 1, PSA 69.97, QED 0.54
Compound (SMILES): CC(C)=CC(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: KBAIWYFPPXNPDY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 259.33, ALogP 3.11, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: UUGFMVZCMMNHGE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.36, ALogP 3.41, HBA 4, HBD 3, PSA 108.64, QED 0.62
Compound (SMILES): Fc1cccc(CSc2nc3cc(Cl)c[nH]c-3n2)c1
InChIKey: PLWMMZJDYAWWQM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.75, ALogP 3.99, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccccc1
InChIKey: SVFZZGMEUFFNTC-XDJHFCHBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.39, ALogP 5.07, HBA 3, HBD 0, PSA 63.45, QED 0.37
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2cc(Br)ccc2c1
InChIKey: XGLOOZNFLVQPBZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.2, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)n1
InChIKey: BAKCNAKUVWVVGM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.38, ALogP 3.54, HBA 5, HBD 1, PSA 88.37, QED 0.68
Compound (SMILES): O=C(CSCc1ccc(F)cc1)NCc1ccco1
InChIKey: OHIVOLOTMQJLIF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 279.34, ALogP 2.97, HBA 3, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: KGGKTXHZJKALQU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.29, ALogP 3.2, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CC2(CC(c3ccccc3)=NO2)CN1C(=O)c1ccc(Br)cc1
InChIKey: CKCURVDBZSCQDX-HXBUSHRASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.34, ALogP 1.83, HBA 5, HBD 2, PSA 114.09, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)o2)cc1
InChIKey: SIYFEHBMUQNRFA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.38, ALogP 3.13, HBA 8, HBD 2, PSA 105.68, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: OWEYCOKXAHWNFI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.52, ALogP 4.54, HBA 6, HBD 1, PSA 60.33, QED 0.63
Compound (SMILES): CCOC(=O)/C(=C/C=C1\Sc2cc(OCC)c(OCC)cc2N1CC)C(C)=O
InChIKey: HGCWNMWVPWSWCL-MBOPZJHMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.52, ALogP 4.34, HBA 7, HBD 0, PSA 65.07, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)c(OC)c1
InChIKey: UHKRYVFFLALCDO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 414.48, ALogP 3.18, HBA 6, HBD 2, PSA 85.89, QED 0.72
Compound (SMILES): CN1C(N)=NC(=O)/C1=C/c1ccccc1F
InChIKey: FORKWCOBBSGCKZ-TWGQIWQCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.22, ALogP 0.95, HBA 3, HBD 1, PSA 58.69, QED 0.72
Compound (SMILES): NC(=O)c1ccccc1NC(=O)/C=C/c1c(Cl)cccc1Cl
InChIKey: RKPDMZPXIYYKGR-CMDGGOBGSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.19, ALogP 3.74, HBA 2, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: MYWJLSHACYKISP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 544.71, ALogP 2.91, HBA 12, HBD 2, PSA 117.63, QED 0.29