lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1
InChIKey: QMXARGILYYDBDE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.56, ALogP 5.62, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): CSc1nc(N)n2nc(-c3ccc(Cl)cc3)cc2n1
InChIKey: UVPJBOGWGZNTPK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.77, ALogP 2.75, HBA 6, HBD 1, PSA 69.1, QED 0.74
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cc[nH]n2)c1
InChIKey: QDKYXTWQMVNYSQ-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 303.35, ALogP 1.96, HBA 7, HBD 2, PSA 77.85, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)C1CCS(=O)(=O)C1
InChIKey: JCVYBNNWFCKBBI-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.36, ALogP -0.15, HBA 4, HBD 0, PSA 71.52, QED 0.7
Compound (SMILES): Cc1cccc(-n2ncc3c(N(CCO)CCO)ncnc32)c1
InChIKey: ZWRSZCIZGYSQNP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.36, ALogP 0.91, HBA 7, HBD 2, PSA 87.3, QED 0.7
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: KCORSOGHUYJHNV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.49, ALogP 2.45, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Clc1cc2cccnc2c2ccccc12
InChIKey: WQBLWZFTPZJGRR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 213.67, ALogP 4.04, HBA 1, HBD 0, PSA 12.89, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3nc2O)OCO4)cc1
InChIKey: QDBAKWVEGBGKTA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.55, ALogP 3.73, HBA 7, HBD 2, PSA 96.39, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(O)c(C(=O)c3ccc(C)cc3)nn2)cc1
InChIKey: ZVZZHSVRIHYPBD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.35, ALogP 3.4, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): COC(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1
InChIKey: KZXBPLSETAVRIM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.3, ALogP 2.51, HBA 6, HBD 2, PSA 127.22, QED 0.43
Compound (SMILES): Cc1nn(C)cc1/C=C/C(=O)c1cccs1
InChIKey: AURXODWECZEMDG-AATRIKPKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.31, ALogP 2.69, HBA 4, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): CN(C)C=O.CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: FQNLYEFJLFFOAH-QOVZSLTQSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 12470 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.56
Compound (SMILES): Cc1cccc(-c2noc(CNC(=O)COc3ccccc3C)n2)c1
InChIKey: XBSAVGCHXNJQHC-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 337.38, ALogP 3.05, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC(Cc3cc4ccccc4[nH]3)C(=O)O)c(C)o2)cc1OC
InChIKey: MUVTYIIZUPMMIS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.48, ALogP 4.18, HBA 5, HBD 3, PSA 113.79, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(F)c2)nc1
InChIKey: IVQFDKONCZDYQJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Oc1cccc2cc3cccc(O)c3c(O)c12
InChIKey: YUTJCNNFTOIOGT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 226.23, ALogP 3.11, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CN(C)C(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: QGBNUFGAZKUANR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.41, ALogP 2.78, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: WKYFPTRSCBXGPY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.12, ALogP 2.17, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): CC1CCc2[nH]c3ccc(C(=O)O)cc3c2C1
InChIKey: WKBUQRILUMGUTL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 229.28, ALogP 2.99, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): CCOC(=O)N=S(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: YNRVAAJKESHWBF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.35, ALogP 3.57, HBA 6, HBD 0, PSA 108.1, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC
InChIKey: OBIZRIVAQNNUHD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 466.99, ALogP 3.12, HBA 5, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PRONAQWXGYDKCB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6750 nM (pChEMBL 5.171000003814697)
Descriptors: MW 547.61, ALogP 6.02, HBA 6, HBD 0, PSA 53.74, QED 0.27
Compound (SMILES): COc1cccc(N=Nc2c(=O)[nH]n3c(C)cc(C)nc23)c1
InChIKey: PWPIGWJNDFXEFO-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 = 629.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.32, ALogP 3.06, HBA 6, HBD 1, PSA 84.11, QED 0.75
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: HSGLARVRICOBMU-UKTHLTGXSA-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 354.32, ALogP 0.68, HBA 6, HBD 3, PSA 120.75, QED 0.41
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccncc2)cc1
InChIKey: IIVTVTFSDRGJCD-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 242.28, ALogP 2.41, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(N(C)C)ccc2C1c1ccccc1OC
InChIKey: ANELAVYVOYJZFY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.41, ALogP 2.63, HBA 6, HBD 1, PSA 74.02, QED 0.85
Compound (SMILES): CC1=C(C)CC2C(=O)N(Cc3ccccc3)C(=O)C2C1
InChIKey: LWHPATCRRWDZNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.34, ALogP 2.92, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1
InChIKey: IYKWVASPRLECBC-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 383.84, ALogP 3.97, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1ccc(NS(C)(=O)=O)cc1
InChIKey: UOLAIOKRGJJZRI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.46, ALogP 2.6, HBA 7, HBD 2, PSA 86.11, QED 0.67
Compound (SMILES): Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCOCC4)n3n2)cc1
InChIKey: OIHQWUKPJWZTQS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.42, ALogP 4.04, HBA 5, HBD 0, PSA 42.66, QED 0.54
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCn2ccnc2)cc1
InChIKey: COCOFRDDOSWADW-QNGOZBTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3010 nM (pChEMBL 5.520999908447266)
Descriptors: MW 449.47, ALogP 2.78, HBA 7, HBD 2, PSA 128.39, QED 0.21
Compound (SMILES): Oc1ccc(C2c3sc(O)nc3SC3C4CCC(C4)C23)cc1
InChIKey: INQVDHLYPDIHJN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.46, ALogP 4.21, HBA 5, HBD 2, PSA 53.35, QED 0.82
Compound (SMILES): Cn1c(=O)c2ncn(CC(=O)Nc3cccc(-c4nc5ccccc5s4)c3)c2n(C)c1=O
InChIKey: QURNWJNFQQAKMH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.49, ALogP 2.35, HBA 9, HBD 1, PSA 103.81, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)CCc2nc(-c3ccccc3F)no2)c(OC)c1
InChIKey: FFMWNGCVXDPGMD-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.4, ALogP 3.14, HBA 6, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): CC1=NC(=O)C(N=Nc2cccc(C(=O)O)c2)N1c1ccccc1
InChIKey: QRAKVWRIBCUSQM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.32, ALogP 3.26, HBA 5, HBD 1, PSA 94.69, QED 0.87
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: OIHGJBANVMXOCF-FQEVSTJZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.46, ALogP 3.35, HBA 2, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIKey: SQIZSZKUXJQDPK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.42, ALogP 4.5, HBA 5, HBD 1, PSA 71.78, QED 0.42
Compound (SMILES): COc1ccc(CN2C(=O)COc3ccccc32)cc1
InChIKey: AZJUOKLTAXZCKY-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 269.3, ALogP 2.62, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CN1/C(=C\C(=O)C[n+]2cccc(Br)c2)C(C)(C)c2ccccc21.[Cl-]
InChIKey: DNRXZMGYCJMDKY-VVTVMFAVSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.29, ALogP 3.62, HBA 2, HBD 0, PSA 24.19, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)NN)cc1
InChIKey: YAFWZZVGGJCNRK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.26, ALogP 0.24, HBA 4, HBD 2, PSA 81.42, QED 0.56
Compound (SMILES): CC(C)=CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: DCQGYGMCCRYWHP-UQKRIMTDSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.44, ALogP 3.85, HBA 5, HBD 2, PSA 80.73, QED 0.53
Compound (SMILES): CCOC(=O)c1c(N/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)sc2c1CCCC2
InChIKey: GMKKXIZPFSTXNE-ACCUITESSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.55, ALogP 3.69, HBA 7, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): CCCC(=O)CN1C(=O)C2(OCCO2)c2ccccc21
InChIKey: NWVKMJZFOQNWIC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 275.3, ALogP 1.6, HBA 4, HBD 0, PSA 55.84, QED 0.84
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIKey: NFHNXYVQMKWFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.52, ALogP 3.23, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): Cc1ccc(C(N)=S)c(C)c1
InChIKey: UQGIEZGCCUAUGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 165.26, ALogP 1.94, HBA 1, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)[N-]C2=C([n+]3ccn(-c4ccccn4)c3)C(=O)c3ccccc3C2=O)cc1
InChIKey: GXVXYQHQZDIAQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.54, ALogP 3.13, HBA 7, HBD 1, PSA 133.18, QED 0.39
Compound (SMILES): CC(C)CNCC(=O)N1c2ccccc2Sc2ccccc21.O=C(O)C(=O)O
InChIKey: TZCUPOUBPRZQDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.44, ALogP 4.06, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3cccnc3)c(C)o2)cc1OC
InChIKey: SNTYBKSSPANJMS-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 429.5, ALogP 2.63, HBA 7, HBD 1, PSA 109.54, QED 0.52
Compound (SMILES): N#Cc1cnn(-c2nc(SCc3ccccc3)nc3sc4c(c23)CCCC4)c1N
InChIKey: PKIGTTWOEPTJSJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.55, ALogP 4.5, HBA 8, HBD 1, PSA 93.41, QED 0.39
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-HWCYFHEPSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccco4)ccc32)cc1
InChIKey: RWVDBVCUVXTZFB-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 375.43, ALogP 4.26, HBA 5, HBD 1, PSA 69.29, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(-c3ccccc3)c2)c1
InChIKey: VYXJMOPDZFQVSZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.31, ALogP 3.12, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O
InChIKey: IAWXKDQKIJAATO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.26, ALogP 2.72, HBA 5, HBD 1, PSA 93.33, QED 0.68
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\NN1CCCCC1
InChIKey: LNDLUEIJJFUBFH-XFXZXTDPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.33, ALogP 0.73, HBA 6, HBD 2, PSA 94.89, QED 0.63
Compound (SMILES): CONC(=O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: SVQFUFZLZPXMGV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.33, ALogP 1.71, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: AONUBPUHSRVFBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.47, ALogP 3.79, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(C(=S)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O
InChIKey: HRRJEDMATDGNGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.58, ALogP 3.27, HBA 4, HBD 2, PSA 46.94, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)Cn2ccc(C(F)(F)F)n2)CC1
InChIKey: RGFJSXIAXGZDOX-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 361.32, ALogP 1.63, HBA 6, HBD 1, PSA 88.82, QED 0.83
Compound (SMILES): O=C(COC(=O)Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: RNPLTICIOPFLTP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.42, ALogP 2.86, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(NCCc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: FUPQGUPBGVPQNP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 71.12 nM (pChEMBL 7.150000095367432)
Descriptors: MW 275.74, ALogP 3.67, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCOC(=O)C1=C(CNC2CCCCC2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: IZXVKZHCBULOQX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.51, ALogP 3.4, HBA 4, HBD 3, PSA 79.46, QED 0.66
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: TZLAJPOBNFLQNP-ONUIUJJFSA-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 415.45, ALogP 5.86, HBA 5, HBD 0, PSA 81.03, QED 0.3
Compound (SMILES): O=C(NCc1cccnc1)c1cnc2cc3c(cc2c1O)OCCO3
InChIKey: BMCGIWXTTHMTSP-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 337.34, ALogP 2.04, HBA 6, HBD 2, PSA 93.57, QED 0.76
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)n1
InChIKey: VEMRIPCBNWHXBO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 545.72, ALogP 5.82, HBA 10, HBD 1, PSA 98.48, QED 0.18
Compound (SMILES): Cc1cc(C)n2cc(CSc3nnnn3C)nc2n1
InChIKey: MLKGSXOHHNRKKK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.34, ALogP 1.16, HBA 8, HBD 0, PSA 73.79, QED 0.67
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: ZNDVEIWGKQREOM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.46, ALogP 4.05, HBA 5, HBD 0, PSA 34.17, QED 0.67
Compound (SMILES): CC#CC[N+](C)(C)CC(=O)c1ccccc1.[Br-]
InChIKey: HGDWXKDAPNMFLA-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.3, ALogP 1.97, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: LEPTWGIHWYROEY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.47, ALogP 3.4, HBA 6, HBD 1, PSA 94.17, QED 0.58
Compound (SMILES): C#CCSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: GNKYIDPPIHIAHS-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 295.29, ALogP 3.28, HBA 4, HBD 0, PSA 38.67, QED 0.49
Compound (SMILES): c1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: PQYHSKFDBZABDY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.56, ALogP 3.16, HBA 7, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): COc1ccccc1Oc1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
InChIKey: QXDHBTYIYLAPSO-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 410.47, ALogP 3.36, HBA 7, HBD 1, PSA 75.38, QED 0.69
Compound (SMILES): CC(C)CC1NC(=S)N(Cc2ccccc2)C1=O
InChIKey: ACNUVFLDRJIJPY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.38, ALogP 2.32, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): N=C1/C(=C/c2cccn2CCOc2ccccc2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: OGOAAPDKPBVTNR-BRDBGPSPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 440.53, ALogP 4.87, HBA 5, HBD 1, PSA 70.68, QED 0.56
Compound (SMILES): CCc1cccc(CC)c1N(COC)C(=O)Cn1nnc2ccccc21
InChIKey: QSLFSSDBXDHYLA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.44, ALogP 3.19, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)n2nc(N)cc2-c2ccc(Cl)cc2)c1
InChIKey: XHHXTCSRECRYGN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.79, ALogP 3.87, HBA 5, HBD 2, PSA 82.17, QED 0.76
Compound (SMILES): COc1ccc(C2CC(c3ccccc3OC(=O)/C=C/c3ccccc3)=NN2C(C)=O)cc1
InChIKey: YLIRMQHTZDSFLG-SFQUDFHCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.5, ALogP 5.01, HBA 5, HBD 0, PSA 68.2, QED 0.31
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCCC1
InChIKey: YYOHHSLXMDWRGO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 1, PSA 75.48, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cn1
InChIKey: BHRDCLCQKRWPDI-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 4541 nM (pChEMBL 5.340000152587891)
Descriptors: MW 304.78, ALogP 2.61, HBA 5, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CCCCS(=O)(=O)/C=C/[C@H]1[C@H](S(=O)(=O)CCCC)[C@H]2C=C[C@@H]1C2
InChIKey: JXCBAZUXWWKMNG-YUNSMIQESA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 360.54, ALogP 3.12, HBA 4, HBD 0, PSA 68.28, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CCCCCCCCCCC2COCCO2)c(C)c1
InChIKey: KUOXYSGPAGICEF-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 375.55, ALogP 5.56, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: VCLRZYQDAWUXRY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.96, ALogP 5.7, HBA 6, HBD 0, PSA 47.26, QED 0.24
Compound (SMILES): COc1ccc(OC(C)C(=O)Nc2cccc(OC)c2)cc1
InChIKey: XEJPNRHIFLMFLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.34, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CC(C)N=C(S)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: PQBSCROEISMHIA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.45, ALogP 2.52, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCCN1CCC(Cc2ccccc2)CC1
InChIKey: XUSKSADZEHKFPQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.53, ALogP 2.55, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3ccc(OC)cc3)ccc21
InChIKey: BAFNAYXCNCDDCQ-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 468.67, ALogP 4.22, HBA 5, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC
InChIKey: KOMUYFKQKJWDLW-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 321.38, ALogP 2.11, HBA 8, HBD 1, PSA 83.32, QED 0.76
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCC2)cc1
InChIKey: ZTYTWLIPBTUJIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.49, ALogP 3.68, HBA 3, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCN1CCN(CC(=O)Nc2nc3ccc(OC)cc3s2)CC1.O=C(O)C(=O)O
InChIKey: QPFMXCSJFPFFCM-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 334.45, ALogP 1.88, HBA 6, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): COc1cc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc(OC)c1OC
InChIKey: XLUPUMSSTNDXAY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.5, ALogP 2.4, HBA 11, HBD 1, PSA 131.45, QED 0.47
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1
InChIKey: ZPZLCJRNVCYCIB-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 346.45, ALogP 3.24, HBA 6, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)C2CCCCN2N)cc1OCC(C)C.O=C(O)C(=O)O
InChIKey: KBTCVRIRUNFAFO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.42, ALogP 2.4, HBA 5, HBD 2, PSA 76.82, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cccs3)ccc(O)c12
InChIKey: NQGZEVQLRBBXIW-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 433.89, ALogP 4.68, HBA 6, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)OCc1ccccc1.[Br-]
InChIKey: OXFKUPRYQCCQMH-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.41, ALogP 3.13, HBA 3, HBD 0, PSA 35.11, QED 0.53
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(F)cc1
InChIKey: SVMWBVWTVZVKIL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.36, ALogP 3.61, HBA 5, HBD 1, PSA 68.02, QED 0.72