lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1
InChIKey: YLHBYJQVLCSDKN-DJKKODMXSA-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 325.39, ALogP 3.48, HBA 6, HBD 2, PSA 79.85, QED 0.83
Compound (SMILES): Cc1no[n+]([O-])c1COc1ccc(/C=N/n2nnnc2N)cc1
InChIKey: TYUBJLWGEXUZJJ-MKMNVTDBSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 316.28, ALogP -0.35, HBA 10, HBD 1, PSA 144.18, QED 0.5
Compound (SMILES): Cc1cc(N/N=C\c2ccc(Br)cc2)nc(-n2nc(C)cc2C)n1
InChIKey: HZCUSYUUMGSVCS-GRSHGNNSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.27, ALogP 3.8, HBA 6, HBD 1, PSA 67.99, QED 0.55
Compound (SMILES): O=C(O)CC1S/C(=N/N=C2CCCCC2)N(c2ccccc2)C1=O
InChIKey: YGVUHDPOGGNSET-HTXNQAPBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.42, ALogP 3.29, HBA 5, HBD 1, PSA 82.33, QED 0.85
Compound (SMILES): O=C(CCn1cnc2ccccc21)N/N=C/c1ccc(O)cc1
InChIKey: XKKVEKNKHHDPLE-YBFXNURJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.34, ALogP 2.28, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl
InChIKey: GVQCQRDATWJHAO-SXMBIPSUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.57, ALogP 3.13, HBA 10, HBD 2, PSA 130.74, QED 0.29
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(C(=O)O)c1
InChIKey: UAVYLFQZLLLTHO-ZVHZXABRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.5, ALogP 3.59, HBA 6, HBD 2, PSA 114.29, QED 0.38
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)s1
InChIKey: MFQXMBGRKAHVOD-AWNIVKPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.31, ALogP 0.72, HBA 8, HBD 2, PSA 136.4, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)C2=NNC(=O)C2C)ccc1O
InChIKey: CAKHHBKJGKGAJZ-MKMNVTDBSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1O.Cl
InChIKey: KDAGSFKTMVQOIU-BFVDCFMLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.45, ALogP 1.08, HBA 11, HBD 3, PSA 160.58, QED 0.39
Compound (SMILES): Cc1ccc(Sc2ccc(/C=N/O)cc2[N+](=O)[O-])cc1
InChIKey: GLQPVPOASIGPKW-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.33, ALogP 3.86, HBA 5, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(Cl)cc4)c3O)cc2)s1
InChIKey: NPXKENJJDXMZIQ-FSJBWODESA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  6870 nM (pChEMBL 5.163000106811523)
Descriptors: MW 503.01, ALogP 4.51, HBA 9, HBD 2, PSA 122.36, QED 0.36
Compound (SMILES): CN1C(=O)/C(=C\c2ccncc2)S/C1=N/c1ccccc1
InChIKey: PGENWZYYRAFGOG-UUTLJITPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.37, ALogP 3.32, HBA 4, HBD 0, PSA 45.56, QED 0.8
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1O
InChIKey: HCBXGRLYDXWBAC-XSFVSMFZSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.4, ALogP 3.07, HBA 4, HBD 3, PSA 64.85, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIKey: XRPDZGHUTLBFJI-CIAFOILYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccccc1O
InChIKey: AHGYABNGGBEPRY-YBFXNURJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.33, ALogP 2.4, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2ccc[nH]2)c1
InChIKey: VJKSZOBTOWEXDC-YBFXNURJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.37, ALogP 2.5, HBA 3, HBD 3, PSA 86.35, QED 0.57
Compound (SMILES): Cc1no[n+]([O-])c1COc1ccccc1/C=N/n1nnnc1N
InChIKey: JHHLFXZBAWBUTK-MKMNVTDBSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 316.28, ALogP -0.35, HBA 10, HBD 1, PSA 144.18, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc4[nH]c(O)nc4c3)c2O)cc1
InChIKey: DCVPBLBUZQFRBH-KEBDBYFISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.38, ALogP 3.53, HBA 6, HBD 3, PSA 99.32, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccccc1O)N/N=C/c1ccccn1
InChIKey: UMOQCBFOKGPHOJ-GIJQJNRQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 298.3, ALogP 0.67, HBA 5, HBD 3, PSA 103.68, QED 0.56
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/N(C)c1ccccc1
InChIKey: HXBXALUFSKVNNJ-LDADJPATSA-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 300.36, ALogP 3.18, HBA 5, HBD 0, PSA 43.29, QED 0.61
Compound (SMILES): O=C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1
InChIKey: UVAQBCAFFKQNTP-NBVRZTHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.72, ALogP 3.19, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): COc1cc(/C=N/NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O
InChIKey: KOELPKSWMIZYTC-PBWVZGNXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.51, ALogP 3.23, HBA 8, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): C=CCOc1ccccc1/C=c1\sc2nc(=O)c(C)nn2c1=O
InChIKey: MRBZZHQPHWESIY-LCYFTJDESA-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 327.37, ALogP 0.93, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): CC(=O)O.O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCNCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: HJDSHKHCPYAKLD-BGDWDFROSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8192 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.38, ALogP 1.68, HBA 8, HBD 2, PSA 143.01, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3ccccc3s/c2=N/O)c1
InChIKey: DLGICIKRBTUOMV-JQIJEIRASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.31, ALogP 3.16, HBA 6, HBD 1, PSA 88.62, QED 0.45
Compound (SMILES): CC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(N(C)C)cc2)/C1=C(\O)OC(C)C
InChIKey: FHVLVMJFZXHAJS-BSYVCWPDSA-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 396.53, ALogP 5.15, HBA 5, HBD 1, PSA 62.13, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: QTADTPSSBBVBQA-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.83, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.47
Compound (SMILES): CSc1n/c(=N/C(C)=O)ss1
InChIKey: WCKBIEKABXQWKU-XQRVVYSFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.32, ALogP 1.37, HBA 5, HBD 0, PSA 42.32, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: LMOJKIYTTKVIHC-XDHOZWIPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Luciferase Inhibition Counter Screen Measured in Biochemical System Using Plate Reader - 2038-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 296.37, ALogP 4.13, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1c[nH]c2ccccc12
InChIKey: QGCPKCLPPNWTLV-REZTVBANSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.23, ALogP 3.76, HBA 3, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1
InChIKey: WDGFEGWWPXHNAI-OEAKJJBVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.91, ALogP 3.67, HBA 5, HBD 2, PSA 96.86, QED 0.41
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1
InChIKey: YEDMCQSYEAXODW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.84, ALogP 4.29, HBA 4, HBD 2, PSA 74.85, QED 0.63
Compound (SMILES): O=S1(=O)CCC(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C1
InChIKey: AEJWUFJLTIIKGH-RQZCQDPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.8, ALogP 3.21, HBA 4, HBD 0, PSA 59.64, QED 0.81
Compound (SMILES): Cc1nc2sc(-c3ccccc3)cc2c(=O)n1/N=C/N(C)C
InChIKey: ZUZLKSNDVSUMBQ-LICLKQGHSA-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 312.4, ALogP 2.79, HBA 5, HBD 0, PSA 50.49, QED 0.55
Compound (SMILES): COc1ccc(/C=C\C(=O)NCC(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: JUEWNXRUTKPSTG-VDNMGETQSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 1158.43 nM (pChEMBL 5.940000057220459)
Descriptors: MW 369.38, ALogP 1.39, HBA 6, HBD 4, PSA 120.25, QED 0.33
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: OMUXJOYQDRNEOP-VXLYETTFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 3.99, HBA 6, HBD 1, PSA 52.3, QED 0.55
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-UAKSEAGPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.45, ALogP 4.77, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1ccc(Cl)cc1Cl
InChIKey: JQBCNIPKYZYSGP-GAYQJXMFSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 271.11, ALogP 1.74, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc2n1
InChIKey: WEBOWIQQSVLNMU-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.33, ALogP 2.92, HBA 6, HBD 2, PSA 117.72, QED 0.43
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccco2)cc1
InChIKey: JRYZHBZAMKMHEZ-GXDHUFHOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.27, ALogP 3.1, HBA 3, HBD 0, PSA 28.74, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: JNFMAJFWIHFDOG-CCVNUDIWSA-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 506.99, ALogP 5.77, HBA 5, HBD 2, PSA 57.48, QED 0.26
Compound (SMILES): COc1ccc(/C=N\n2nnc3ccccc32)cc1
InChIKey: XNZVPGGSVXSUSN-GDNBJRDFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.28, ALogP 2.32, HBA 5, HBD 0, PSA 52.3, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc2ccccc2o1
InChIKey: ACVNKFNHLGUSKG-OQLLNIDSSA-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 254.25, ALogP 2.79, HBA 4, HBD 1, PSA 67.74, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1
InChIKey: CLGBVQWRRPVQPL-QGMBQPNBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.33, ALogP 1.36, HBA 6, HBD 3, PSA 104.04, QED 0.57
Compound (SMILES): Cc1ccc(OS(=O)(=O)c2ccccc2)c(/C=N/NC2=NC(=O)C(C)S2)c1
InChIKey: SIMURZMYWZAWSJ-YBFXNURJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.49, ALogP 2.7, HBA 7, HBD 1, PSA 97.19, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(Br)cc2)c1C
InChIKey: SGCLBCAAGJECMI-DJKKODMXSA-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 392.25, ALogP 3.33, HBA 4, HBD 2, PSA 83.55, QED 0.47
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccc(-c2ccccc2)cc1
InChIKey: ODDZBALTIPAXCP-LDADJPATSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.34, ALogP 3.44, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cccc(N/N=C/c2ccc(O)cc2)c1
InChIKey: RCOAEHIFUXAUKG-MSKUYSOUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6064.83 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.4, ALogP 3.31, HBA 6, HBD 4, PSA 106.31, QED 0.39
Compound (SMILES): CSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccc4ccccc4c3)c2O)c(O)n1
InChIKey: ZZZLCMFFMVFAKP-VULFUBBASA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 468.54, ALogP 5.07, HBA 9, HBD 2, PSA 109.31, QED 0.27
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2ccco2)[nH]n1
InChIKey: FTQZEEUTJZZQNF-WUXMJOGZSA-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.31, ALogP 1.74, HBA 7, HBD 2, PSA 84.89, QED 0.56
Compound (SMILES): CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O.Cl
InChIKey: RETDGYFISCEZRO-OHGISNTKSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 318.34, ALogP 1.07, HBA 9, HBD 2, PSA 116.65, QED 0.27
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1cnccn1
InChIKey: RZCZPZKKVMQBGO-DJKKODMXSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.4, ALogP 2.71, HBA 6, HBD 1, PSA 72.17, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)ccc1Cl
InChIKey: GFXHOXSPAONPJO-YCPBAFNGSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.85, ALogP 3.69, HBA 5, HBD 1, PSA 100.18, QED 0.45
Compound (SMILES): Cn1c(/C=N/c2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: QVCXKYPCPHKZGA-LICLKQGHSA-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 275.31, ALogP 3.2, HBA 4, HBD 1, PSA 58.86, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc(SCC)nc(O)c2C1c1ccncc1
InChIKey: CKBGMJWDAHMTEJ-SFQUDFHCSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.45, ALogP 3.73, HBA 8, HBD 2, PSA 100.72, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1
InChIKey: BQGDCUBBCXAHON-WSDLNYQXSA-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 384.82, ALogP 4.28, HBA 5, HBD 1, PSA 73.06, QED 0.49
Compound (SMILES): CCOCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: LWVORGVUNADPOT-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 293.75, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC(/C=C/c1ccccc1F)=N\NC(=O)c1ccccc1
InChIKey: QFTZYNFWNUHNGG-DUPDGBOPSA-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 282.32, ALogP 3.64, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(C)cc2)cc1OC
InChIKey: VPWFVKUTGCYCFH-WJTDDFOZSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.45, ALogP 4.62, HBA 3, HBD 0, PSA 51.13, QED 0.66
Compound (SMILES): COc1cc(/C=N/Nc2nc(O)nnc2C)ccc1O
InChIKey: WKALHYDZUQQREG-AWNIVKPZSA-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 275.27, ALogP 1.05, HBA 8, HBD 3, PSA 112.75, QED 0.56
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: SBPONPYFLUSPHR-WUXMJOGZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.25, ALogP -0.2, HBA 10, HBD 3, PSA 168.66, QED 0.39
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: QAWUZCAQPFUKTP-PXLXIMEGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.4, ALogP 4.13, HBA 4, HBD 1, PSA 45.06, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1
InChIKey: RKGDDBZIAUEDAP-DEDYPNTBSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 325.41, ALogP 2.56, HBA 5, HBD 2, PSA 59.3, QED 0.67
Compound (SMILES): COc1cccc(/C=N\NC(=O)C2=NNC(=O)C2C)c1O
InChIKey: IHAXRNJDKYABKN-NSIKDUERSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2)o1)c1ccccc1O
InChIKey: AHNMIMJVEMDAKH-XDHOZWIPSA-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 306.32, ALogP 3.42, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): CC1=NC2(O)c3ccccc3C(=O)C2(O)/C1=C(/O)OC(C)C
InChIKey: SRHWFLZFMIMNFP-OWBHPGMISA-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 303.31, ALogP 1.43, HBA 6, HBD 3, PSA 99.35, QED 0.72
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cc1
InChIKey: ARFHNEJAPQHBIC-RGVLZGJSSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8685 nM (pChEMBL 5.059999942779541)
Descriptors: MW 340.77, ALogP 4.74, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): Cc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1
InChIKey: INEBTRUJHUYRQT-KOEQRZSOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.56, ALogP 2.4, HBA 10, HBD 1, PSA 92.93, QED 0.44
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: BNGPZYLUJCSGGM-HZHRSRAPSA-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 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.49, ALogP 2.94, HBA 6, HBD 1, PSA 121.98, QED 0.3
Compound (SMILES): COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1O
InChIKey: XPQRYAAEEVHBLQ-VIZOYTHASA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 3077 nM (pChEMBL 5.510000228881836)
Descriptors: MW 288.26, ALogP 2.15, HBA 7, HBD 2, PSA 109.88, QED 0.5
Compound (SMILES): C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIKey: HVRRYBKKUQWSHY-OEAKJJBVSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 391.5, ALogP 3.53, HBA 5, HBD 2, PSA 63.47, QED 0.28
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1
InChIKey: UJIMRNKCZDIROB-HZHRSRAPSA-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 457.58, ALogP 3.8, HBA 6, HBD 1, PSA 88.07, QED 0.39
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1c(C)[nH]c2ccccc12
InChIKey: IGZHEYIPQMWXAG-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.44, ALogP 4.25, HBA 6, HBD 2, PSA 109.34, QED 0.28
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: FZKWOMIHWFCYEI-XMHGGMMESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.4, ALogP 1.85, HBA 7, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: FENDSNIZLWRLFD-KEBDBYFISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.37, ALogP 1.55, HBA 6, HBD 2, PSA 122.93, QED 0.41
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1
InChIKey: WUFGELHHHUCOLL-DJKKODMXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.42, ALogP 1.73, HBA 11, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): O=C(CCc1ccc(O)cc1)N/N=C/c1coc2ccccc2c1=O
InChIKey: TTYAJTCHBAXHGP-RGVLZGJSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.35, ALogP 2.58, HBA 5, HBD 2, PSA 91.9, QED 0.55
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/C=C/c1ccco1
InChIKey: HSOJQQIHMCCHMP-MOPJDAFUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.42, ALogP 3.76, HBA 7, HBD 2, PSA 84.89, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)cc1
InChIKey: VQIJGQPVYQKSSH-NTEUORMPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 257.25, ALogP 2.75, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: FLYVRNTWBAQBNY-MUBRZRMLSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.45, ALogP 3.7, HBA 7, HBD 1, PSA 61.53, QED 0.51
Compound (SMILES): N#Cc1cccc(/N=C/c2c(O)ccc3ccccc23)c1
InChIKey: YYDHTZMSSFTUTH-UDWIEESQSA-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 272.31, ALogP 4.17, HBA 3, HBD 1, PSA 56.38, QED 0.71
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: JQKWFGRLOQRPKF-VXLYETTFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.23, ALogP 2.93, HBA 6, HBD 3, PSA 133.93, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)o1
InChIKey: UUBPDEVWPORETD-RQZCQDPDSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 2.45, HBA 5, HBD 3, PSA 103.51, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O
InChIKey: CTNYGHVYNHBOIS-YDZHTSKRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.46, ALogP 3.33, HBA 6, HBD 2, PSA 110, QED 0.4
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2F)nc2ccccc12)c1ccccc1O
InChIKey: ZGMBWXNFIUNASM-WGARJPEWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.4, ALogP 4.98, HBA 5, HBD 2, PSA 70.4, QED 0.39
Compound (SMILES): Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: RMFXCSXURBKJBM-OEAKJJBVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.39, ALogP 4.16, HBA 6, HBD 0, PSA 90.39, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N\NC(=O)CNc1ccc2c(c1)OCO2
InChIKey: WJZKZBJPEOMXAJ-NKVSQWTQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.38, ALogP 2.77, HBA 5, HBD 3, PSA 87.74, QED 0.49
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: XTGPABZHVNQSCA-KAMYIIQDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.3, ALogP 1.83, HBA 5, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): CCC/C(C)=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: QVBOXQCCRHQMMS-NVNXTCNLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 0.56, HBA 8, HBD 1, PSA 86.21, QED 0.66
Compound (SMILES): CC1=Nc2ncnn2C(c2ccco2)/C1=C(\O)OCc1ccccc1
InChIKey: HPOVACSFWJBXBH-BMRADRMJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.35, ALogP 3.55, HBA 7, HBD 1, PSA 85.67, QED 0.74