lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1
InChIKey: BNDWIWCKYBUTIZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 352.46, ALogP 0.92, HBA 5, HBD 0, PSA 73.82, QED 0.81
Compound (SMILES): CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: MMBSCBVEHMETSA-GDAWTGGTSA-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 304.39, ALogP 4.33, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): Cn1ccc(C(=O)NC(=S)N2CCSCC2)n1
InChIKey: GLCAYVNCQJEFFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.38, ALogP 0.48, HBA 5, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nccs1
InChIKey: VMBASGIUVLNASL-UHFFFAOYSA-N
Target: 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.4, ALogP 1.81, HBA 7, HBD 1, PSA 91.61, QED 0.66
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: NDHTVZOVNBIJTD-UHFFFAOYSA-N
Target: 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 342.42, ALogP 2.73, HBA 4, HBD 0, PSA 58.86, QED 0.69
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccc2ccccc12
InChIKey: FXOUURZUQORQME-UHFFFAOYSA-N
Target: 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 414.55, ALogP 4.26, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CNc1ccnc(-c2ccccc2CN(C)C)n1
InChIKey: NKJOFYWBNXZNEM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 242.33, ALogP 2.25, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-XJBJIUMVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1
InChIKey: SSRUDYZBDPEOFM-UHFFFAOYSA-N
Target: 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 380.49, ALogP 4.35, HBA 6, HBD 0, PSA 79.11, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(F)ccc3F)c(C)o2)c1
InChIKey: ZRYGBQJNXVEYFP-UHFFFAOYSA-N
Target: 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 436.44, ALogP 3.49, HBA 6, HBD 1, PSA 98.5, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CSc1n[nH]c(-c2ccccc2OC)n1
InChIKey: FNIKVUDOBMQGLQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 320.42, ALogP 2.44, HBA 5, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(F)c1
InChIKey: ASWIYHPDPJUGAL-UHFFFAOYSA-N
Target: 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 = 100 nM (pChEMBL 7)
Descriptors: MW 425.91, ALogP 2.59, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2Cl)c2ccccc21
InChIKey: FQZVTKPJTJNQCN-UHFFFAOYSA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.74, ALogP 3.04, HBA 3, HBD 0, PSA 26.93, QED 0.7
Compound (SMILES): Cc1cccc2c1nc(-c1ccccc1)n1nnnc21
InChIKey: JADLDVCEEQBBDH-UHFFFAOYSA-N
Target: 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 261.29, ALogP 2.65, HBA 5, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: CKFMRTUJIPNTPA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.61, ALogP 4.9, HBA 7, HBD 0, PSA 71.97, QED 0.32
Compound (SMILES): COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIKey: JZFXRLNYENSBQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: 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 506.94, ALogP 4.11, HBA 6, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)NC1CCCCC1
InChIKey: BSMSTXNZZWTSPB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.46, ALogP 3.51, HBA 1, HBD 3, PSA 39.85, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: FVZYVMXFUJYLAW-UHFFFAOYSA-N
Target: 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 362.37, ALogP 1.83, HBA 7, HBD 1, PSA 118.54, QED 0.74
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(Oc2ccc(NC(=O)CN3CCOCC3)cc2)cc1
InChIKey: ONEHYZISXLZYNP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.53, ALogP 2.02, HBA 7, HBD 2, PSA 92.37, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2cccs2)cc1
InChIKey: QFXRNRYHUUPFCQ-ATVHPVEESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.56, HBA 5, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): COc1cc(NC(=O)Cn2c(C)cc3ccccc3c2=O)cc(OC)c1OC
InChIKey: CAZGIWNATCYFBK-UHFFFAOYSA-N
Target: 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 382.42, ALogP 2.97, HBA 6, HBD 1, PSA 78.79, QED 0.71
Compound (SMILES): S=C(c1ccc(-c2ccccc2)cc1)N1CCOCC1
InChIKey: UFOJHOBTUJFOEG-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35849 nM (pChEMBL 4.446000099182129)
Descriptors: MW 283.4, ALogP 3.36, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCOC(=O)/C=C/CN(C(=O)OC(C)(C)C)S(=O)(=O)N1CC=CC1
InChIKey: DCYYBHPSZRLMCJ-CMDGGOBGSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 360.43, ALogP 1.46, HBA 6, HBD 0, PSA 93.22, QED 0.4
Compound (SMILES): COc1ccccc1CN=C(S)Nc1cc(C)ccc1C
InChIKey: FQOPSXOYNWGNQJ-UHFFFAOYSA-N
Target: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.43, ALogP 4.21, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)cc1
InChIKey: ZPPMUHBUDAWUSI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.49, ALogP 2.91, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1OC
InChIKey: GAUQASGOZWDJET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.42, ALogP 2.48, HBA 5, HBD 0, PSA 43.7, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Oc1ccccc1O
InChIKey: AZHFQMWQZSLRTA-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 3266 nM (pChEMBL 5.489999771118164)
Descriptors: MW 327.25, ALogP 3.55, HBA 7, HBD 1, PSA 128.63, QED 0.57
Compound (SMILES): Clc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)cc1
InChIKey: KNDFILOFIZERPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.92, ALogP 4.46, HBA 7, HBD 1, PSA 68.77, QED 0.34
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl
InChIKey: AUODDLQVRAJAJM-PTTDBYGSSA-N
Target: 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 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): Cc1ccc(N2C(=O)CC(Nc3ccccc3)C2=O)cc1
InChIKey: RVFNOQRZECLLNS-UHFFFAOYSA-N
Target: 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 280.33, ALogP 2.74, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)OCn1nnc2ccccc2c1=O
InChIKey: HHQLHXVVDAMVEM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.21, ALogP 3.07, HBA 7, HBD 0, PSA 83.31, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: UIGRMPPDAXQVHB-UHFFFAOYSA-N
Target: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.34, ALogP 3.82, HBA 5, HBD 0, PSA 52.08, QED 0.47
Compound (SMILES): N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)o1
InChIKey: KVGVFRSNTWZISP-UHFFFAOYSA-N
Target: 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 345.2, ALogP 3.7, HBA 3, HBD 0, PSA 57.24, QED 0.83
Compound (SMILES): CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: CNKAZAKWHJWMPF-FKHNWUCXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.52, ALogP 3.43, HBA 5, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc2c(N3CCC4(CC3)OCCO4)ncnc21
InChIKey: QDXAIYAFDRWOFG-UHFFFAOYSA-N
Target: 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 404.83, ALogP 2.41, HBA 8, HBD 0, PSA 78.19, QED 0.66
Compound (SMILES): O=C(NN1C(=O)c2ccccc2C1=O)C1C2CCCCC21
InChIKey: KKMRIUHFSQSHDS-UHFFFAOYSA-N
Target: 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 284.31, ALogP 1.75, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[s+]([O-])n1Cc1ccccc1
InChIKey: QLSAUETWQATGKK-UHFFFAOYSA-N
Target: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.31, ALogP 2.59, HBA 7, HBD 0, PSA 131.34, QED 0.4
Compound (SMILES): O=C(c1ccccn1)c1conc1C(=O)c1ccc(Br)cc1
InChIKey: QTLBOFPZHOJBJP-UHFFFAOYSA-N
Target: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.16, ALogP 3.29, HBA 5, HBD 0, PSA 73.06, QED 0.67
Compound (SMILES): Cc1cc(Cc2cc(C)c(N)cc2N)c(N)cc1N
InChIKey: HGVQBXSOAUVVNX-UHFFFAOYSA-N
Target: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.35, ALogP 2.22, HBA 4, HBD 4, PSA 104.08, QED 0.62
Compound (SMILES): CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C
InChIKey: XJAIXLYFCYJXRN-UHFFFAOYSA-N
Target: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.45, ALogP 2.37, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCCc3ccccc3)ccc12
InChIKey: HKODOUVMSMKVQG-UHFFFAOYSA-N
Target: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.72, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc(C2SCC(=O)N2CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: YYSJHNTZISOVJS-UHFFFAOYSA-N
Target: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.52, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1
InChIKey: IIJPGUVYCGCBSL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 501.38, ALogP 3.24, HBA 6, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: BPKLOBRKWZLYLU-ISUBTBOSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.68, ALogP 7.63, HBA 2, HBD 0, PSA 27.03, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(N2CCc3c(C)c(C#N)c4nc5ccccc5n4c32)cc1
InChIKey: UFEGEACSNDFNCL-UHFFFAOYSA-N
Target: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 1, PSA 73.43, QED 0.56
Compound (SMILES): Cc1nc2ccn(Cc3ccco3)c(=O)c2cc1C(=O)NCc1ccccc1
InChIKey: NNXPBIRIFDBQNT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 373.41, ALogP 3.28, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): O=C(Nc1cccc2ccccc12)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1
InChIKey: NBJQRPMGUZYFRH-RCCKNPSSSA-N
Target: 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 443.48, ALogP 5.22, HBA 5, HBD 2, PSA 101.34, QED 0.24
Compound (SMILES): c1ccc(CC2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIKey: XCHZJXXJXZTARJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.43, ALogP 4.19, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ILROLKAWTJALIA-UHFFFAOYSA-N
Target: 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 448.5, ALogP 2.6, HBA 8, HBD 0, PSA 76.38, QED 0.48
Compound (SMILES): C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIKey: ANFCNSGZSRNCPM-UHFFFAOYSA-N
Target: 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 456.57, ALogP 2.21, HBA 7, HBD 1, PSA 93.53, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)cc1
InChIKey: FYCCIVCLXIUOIJ-UHFFFAOYSA-N
Target: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.62, ALogP 5.22, HBA 6, HBD 1, PSA 58.87, QED 0.36
Compound (SMILES): O=C(O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: JJPOVMZLCXNDCU-UHFFFAOYSA-N
Target: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 4.22, HBA 5, HBD 1, PSA 76.22, QED 0.44
Compound (SMILES): COc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIKey: RNPZLBVYTMWNMV-RVDMUPIBSA-N
Target: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.35, ALogP 2.66, HBA 6, HBD 1, PSA 98.54, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: WARXBWBLPKRZAS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.47, ALogP 3.3, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CC(C)c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1N
InChIKey: WLHBHXWWYOUAMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.46, ALogP 0.79, HBA 8, HBD 1, PSA 110.49, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(OC)cc2)cc1
InChIKey: ZMIIQXLXWATXIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.47, ALogP 1.49, HBA 6, HBD 4, PSA 134.86, QED 0.34
Compound (SMILES): COc1cccc(N2CC(=O)N(NC(=O)CSc3nc(C)cc(C)c3C#N)CC2=O)c1
InChIKey: VBGWHFCEKYTNGD-UHFFFAOYSA-N
Target: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.5, ALogP 1.58, HBA 7, HBD 1, PSA 115.63, QED 0.68
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1
InChIKey: IOJYJRCENIEYQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.52, ALogP 3.73, HBA 6, HBD 1, PSA 73.1, QED 0.54
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2ccco2)c1C
InChIKey: IKLQZIQKLMAVEX-UHFFFAOYSA-N
Target: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.35, ALogP 3.02, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): CSc1ccc(C2NC(c3ccccc3)=NO2)cc1
InChIKey: UVKXDTPTMFRVBP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.36, ALogP 3.39, HBA 4, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): O=C(O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F
InChIKey: XSJNLTMLNRRDMX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 329.25, ALogP 3.38, HBA 4, HBD 2, PSA 67.15, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: CKSLLWHFRQAKNB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.84, ALogP 5.38, HBA 4, HBD 2, PSA 79.54, QED 0.45
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(N2CCCC2=O)cc1
InChIKey: MQGGIXIXYIEYPU-UHFFFAOYSA-N
Target: 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 440.98, ALogP 3.41, HBA 4, HBD 1, PSA 55.89, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1
InChIKey: JRJXDYIUFGONRI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 328.44, ALogP 2.84, HBA 4, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl
InChIKey: UBCKGWBNUIFUST-YHYXMXQVSA-N
Target: 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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.96, ALogP 5.6, HBA 4, HBD 0, PSA 44.76, QED 0.39
Compound (SMILES): CC(C)(CNC(=O)CN1C(=O)c2ccccc2C1=O)CNC1=NS(=O)(=O)c2ccccc21
InChIKey: BURCNAKXGHFUNZ-UHFFFAOYSA-N
Target: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.51, ALogP 1.16, HBA 6, HBD 2, PSA 125.01, QED 0.63
Compound (SMILES): CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1
InChIKey: DFCUCTBFCBDRLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.43, ALogP 0.95, HBA 5, HBD 0, PSA 71.52, QED 0.83
Compound (SMILES): COC(=O)c1cccc(Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)c1
InChIKey: LZALWEZEWNBUEI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.53, ALogP 3.84, HBA 7, HBD 0, PSA 74.08, QED 0.61
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc(OC)nc2)c1
InChIKey: JKVPQCTWXZEAQV-SOFGYWHQSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.32, ALogP 2.75, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: MYQHMINLHQDETO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.55, ALogP 4.84, HBA 8, HBD 2, PSA 110.86, QED 0.31
Compound (SMILES): Cl.NCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: KDSXWWCQDZGHOO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.8, ALogP 3.82, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CN(NC(=O)C1CC(=O)N(c2ccccc2)C1)C1=NS(=O)(=O)c2ccccc21
InChIKey: LNPLOYIULHRVBA-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 = 596.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.44, ALogP 1.15, HBA 5, HBD 1, PSA 99.15, QED 0.77
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: BLBDYIMGUJUZCA-WQRHYEAKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.82, ALogP 4.08, HBA 4, HBD 1, PSA 59.28, QED 0.71
Compound (SMILES): COc1ccc(OC)c(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIKey: HULLSMLEESDWSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.48, ALogP 3.83, HBA 7, HBD 0, PSA 77.69, QED 0.57
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2csc(C)c2)cc1
InChIKey: WNPLVRXOTIHBCB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.4, ALogP 2.22, HBA 4, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: JPUJBYBHHWKSTD-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 415.45, ALogP 3.63, HBA 6, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C
InChIKey: GYZILCDSSLXKTB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.36, ALogP 2.89, HBA 4, HBD 0, PSA 53.76, QED 0.81
Compound (SMILES): Cn1ncc2c(NCCc3ccccc3)nc(Cl)nc21
InChIKey: KRNAPVRIULRUAL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.75, ALogP 2.67, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): Cc1cccc(-n2c(-c3cccs3)nc3ccccc3c2=O)c1
InChIKey: LNCNYQYDXDTKGQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 4.42, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC
InChIKey: CJEKNOFHSRTBNV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.29, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: UDHSETAEDDOPHR-KGLIPLIRSA-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 399.47, ALogP 2.14, HBA 5, HBD 3, PSA 88.69, QED 0.53
Compound (SMILES): COc1cccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)c1
InChIKey: VTQWDUXFSVNYKY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.51, ALogP 1.13, HBA 6, HBD 1, PSA 96.18, QED 0.73
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2Cl)C(c2ccc(N(C)C)cc2)NC(=O)N1
InChIKey: VETSEJOOKXRQPJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.87, ALogP 3.67, HBA 3, HBD 3, PSA 73.47, QED 0.75
Compound (SMILES): C=CCc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: GCEFGGRXZIPPGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 3.58, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIKey: NKUDRRDNSSGNQI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.57, ALogP 4.14, HBA 8, HBD 1, PSA 91.04, QED 0.29
Compound (SMILES): CCOc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1
InChIKey: GSDPWYVVVAWAJZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.93, ALogP 5.73, HBA 3, HBD 1, PSA 37.64, QED 0.51
Compound (SMILES): CCc1ccc2nc3nc(C)cc(C)c3c(O)c2c1
InChIKey: DBZHPHGFYDFVDQ-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 252.32, ALogP 3.67, HBA 3, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): COc1cccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)c1
InChIKey: ZQXGABPEFIXYDU-XSFVSMFZSA-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 385.42, ALogP 4.04, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1
InChIKey: SNDJOPGWQLFXKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.39, ALogP 2.32, HBA 6, HBD 0, PSA 71.7, QED 0.86