lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: LHDXGUTXTLTPSM-AFUMVMLFSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 430.85, ALogP 5.23, HBA 5, HBD 1, PSA 97.49, QED 0.27
Compound (SMILES): COc1cc(/C=N/NC(=O)C2=NNC(=O)C2C)ccc1O
InChIKey: CAKHHBKJGKGAJZ-MKMNVTDBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1cccs1
InChIKey: OFXUXLFSHDRMJJ-CXUHLZMHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.34, ALogP 1.63, HBA 4, HBD 2, PSA 70.56, QED 0.65
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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
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: 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 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: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.37, ALogP 3.32, HBA 4, HBD 0, PSA 45.56, QED 0.8
Compound (SMILES): CC(C)(C)Sc1ccc(/C=N/O)cc1[N+](=O)[O-]
InChIKey: MYBOQGPFOAQQJY-KPKJPENVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.31, ALogP 3.29, HBA 5, HBD 1, PSA 75.73, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N/N=C2\SCC(=O)N2Cc2ccc3c(c2)OCO3)c(OC)c1
InChIKey: WLIJTGTUXZRCDX-XDOYNYLZSA-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 429.45, ALogP 2.21, HBA 8, HBD 1, PSA 98.69, QED 0.7
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1O
InChIKey: HCBXGRLYDXWBAC-XSFVSMFZSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 = 707.9 nM (pChEMBL 6.150000095367432)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: 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 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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 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: 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 = 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: 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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.3, ALogP 0.67, HBA 5, HBD 3, PSA 103.68, QED 0.56
Compound (SMILES): N#Cc1cccc2c1-c1ccccc1/C2=N/NC(N)=O
InChIKey: VHLGTTQJSLOIFI-JXAWBTAJSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  53.3 nM (pChEMBL 7.2729997634887695)
Descriptors: MW 262.27, ALogP 1.96, HBA 3, HBD 2, PSA 91.27, QED 0.66
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/N(C)c1ccccc1
InChIKey: HXBXALUFSKVNNJ-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.72, ALogP 3.19, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): COC(=O)C1C(O)=C(/C=N/c2ccc(N)cc2)C(=O)CC1(C)C
InChIKey: CKXPWDOVHHPOIX-DJKKODMXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 2.57, HBA 6, HBD 2, PSA 101.98, QED 0.51
Compound (SMILES): O=C(CC(=O)N/N=C/c1cccs1)NCc1ccccc1
InChIKey: MTQFKYGJDDJLFN-GZTJUZNOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.37, ALogP 1.9, HBA 4, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): CC1CCCC(C)N1/N=C/c1ccc(O)cc1
InChIKey: OYEOHKHOGJSXGY-XNTDXEJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 232.33, ALogP 2.99, HBA 3, HBD 1, PSA 35.83, QED 0.8
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: 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 497.51, ALogP 3.23, HBA 8, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccccc1
InChIKey: OKMVFLYKQNPIJP-UNOMPAQXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.33, ALogP 1.35, HBA 4, HBD 2, PSA 83.45, QED 0.65
Compound (SMILES): C=CCOc1ccccc1/C=c1\sc2nc(=O)c(C)nn2c1=O
InChIKey: MRBZZHQPHWESIY-LCYFTJDESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.37, ALogP 0.93, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccncc1
InChIKey: NUZWTPCGGQAMOH-YBEGLDIGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 293.32, ALogP 1.92, HBA 4, HBD 1, PSA 71.42, QED 0.69
Compound (SMILES): CC(=O)/C(=N/Nc1ccc(Br)cc1)N1CCCc2ccccc21
InChIKey: GNWLBRSNKKMSHR-UZYVYHOESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.27, ALogP 4.22, HBA 3, HBD 1, PSA 44.7, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)cc3O)s2)cc1
InChIKey: NKMZIMQRINZCND-KEBDBYFISA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94125 nM (pChEMBL 4.026000022888184)
Descriptors: MW 427.44, ALogP 1.9, HBA 9, HBD 4, PSA 146.03, QED 0.33
Compound (SMILES): Cc1ccc(N2CCN(/N=C/c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: CUMNDQIAIBKWCM-XMHGGMMESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.38, ALogP 3.06, HBA 5, HBD 0, PSA 61.98, QED 0.49
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_Set2. (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): C/C(=N\NC(=O)CN1CCOCC1)C(C)(C)C
InChIKey: CVSJWVGGHXRCMJ-JLHYYAGUSA-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 241.33, ALogP 0.86, HBA 4, HBD 1, PSA 53.93, QED 0.59
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: 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 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 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: 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 = 1778.3 nM (pChEMBL 5.75)
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: 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 296.37, ALogP 4.13, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=S)NCCc2ccccc2)c1
InChIKey: ASFBERBASNXFQG-DEDYPNTBSA-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 343.45, ALogP 2.74, HBA 4, HBD 2, PSA 54.88, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1c[nH]c2ccccc12
InChIKey: QGCPKCLPPNWTLV-REZTVBANSA-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 348.23, ALogP 3.76, HBA 3, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)c(O)c1/C=N/c1ccc2[nH]c(O)nc2c1
InChIKey: MCPMPCHNTAYEDW-FSJBWODESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.41, ALogP 4.37, HBA 6, HBD 3, PSA 99.32, QED 0.4
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIKey: RZIVZGMOLNEQGI-ROTLSHHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.39, ALogP 4.22, HBA 6, HBD 1, PSA 103.06, QED 0.32
Compound (SMILES): O=C(O)c1cc(/N=C/c2c(O)oc3ccccc3c2=O)ccc1O
InChIKey: QJYSGKFQZKEJDV-QGMBQPNBSA-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 325.28, ALogP 2.65, HBA 6, HBD 3, PSA 120.33, QED 0.64
Compound (SMILES): O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1
InChIKey: WDGFEGWWPXHNAI-OEAKJJBVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 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: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.84, ALogP 4.29, HBA 4, HBD 2, PSA 74.85, QED 0.63
Compound (SMILES): COc1cc(/C=N\NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccco1
InChIKey: WTJHAOWWXNJAOQ-ODLFYWEKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.37, ALogP 3.37, HBA 7, HBD 1, PSA 99.36, QED 0.38
Compound (SMILES): O=S1(=O)CCC(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C1
InChIKey: AEJWUFJLTIIKGH-RQZCQDPDSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 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: 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 358.85, ALogP 3.99, HBA 6, HBD 1, PSA 52.3, QED 0.55
Compound (SMILES): CCOc1ccc(/C=N/N2C(C)CCCC2C)cc1
InChIKey: RJGVCVSDSYAGKX-SFQUDFHCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.38, ALogP 3.68, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-UAKSEAGPSA-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 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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 271.11, ALogP 1.74, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): Br.COc1ccc(-c2cs/c(=N\CCO)n2-c2ccccc2)cc1
InChIKey: VTCDQUIWOIPADK-TVWXOORISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 3.11, HBA 5, HBD 1, PSA 46.75, QED 0.78
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc3cc(OC)c(OC)cc3[nH]2)cc1
InChIKey: FAPVITOQIDPXAA-RGVLZGJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.38, ALogP 2.96, HBA 5, HBD 2, PSA 84.94, QED 0.53
Compound (SMILES): O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccs1
InChIKey: DDJYBJUFKTVZMP-NSIKDUERSA-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 319.3, ALogP 2.15, HBA 7, HBD 1, PSA 103.06, QED 0.53
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc2n1
InChIKey: WEBOWIQQSVLNMU-VXLYETTFSA-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 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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: 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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 252.28, ALogP 2.32, HBA 5, HBD 0, PSA 52.3, QED 0.67
Compound (SMILES): Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccccc1[N+](=O)[O-]
InChIKey: GGHOKIUNGIOUSE-LSCVHKIXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.21, ALogP 3.08, HBA 6, HBD 1, PSA 101.9, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc2ccccc2o1
InChIKey: ACVNKFNHLGUSKG-OQLLNIDSSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.25, ALogP 3.33, HBA 4, HBD 2, PSA 83.55, QED 0.47
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1F
InChIKey: AGYMHNVJOFQPJE-HYARGMPZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 354.43, ALogP 2.09, HBA 4, HBD 1, PSA 47.94, QED 0.64
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccc(-c2ccccc2)cc1
InChIKey: ODDZBALTIPAXCP-LDADJPATSA-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 276.34, ALogP 3.44, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CO/N=C\c1cc(C(=O)c2ccc(Cl)cc2Cl)cn1C
InChIKey: KNABZFDFZZRLPK-IDUWFGFVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.17, ALogP 3.54, HBA 4, HBD 0, PSA 43.59, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cccc(N/N=C/c2ccc(O)cc2)c1
InChIKey: RCOAEHIFUXAUKG-MSKUYSOUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.4, ALogP 3.31, HBA 6, HBD 4, PSA 106.31, QED 0.39
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1ccccc1Br
InChIKey: POPWRJLTVYJUGG-VCHYOVAHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.26, ALogP 4.48, HBA 4, HBD 1, PSA 30.18, QED 0.54
Compound (SMILES): CSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccc4ccccc4c3)c2O)c(O)n1
InChIKey: ZZZLCMFFMVFAKP-VULFUBBASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.34, ALogP 1.07, HBA 9, HBD 2, PSA 116.65, QED 0.27
Compound (SMILES): C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1N
InChIKey: DSDVTVVAHKMKMX-LSHDLFTRSA-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 379.25, ALogP 3.71, HBA 4, HBD 3, PSA 96.58, QED 0.42
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1cnccn1
InChIKey: RZCZPZKKVMQBGO-DJKKODMXSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.85, ALogP 3.69, HBA 5, HBD 1, PSA 100.18, QED 0.45
Compound (SMILES): C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C/c1ccco1
InChIKey: USYLPBAZSHLWLP-BULSJCKZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.35, ALogP 3.13, HBA 7, HBD 0, PSA 85.93, QED 0.42
Compound (SMILES): Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIKey: BFZLXIJBXOGTLL-KOEQRZSOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.47, ALogP 4.11, HBA 4, HBD 1, PSA 39.07, QED 0.71
Compound (SMILES): Cn1c(/C=N/c2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: QVCXKYPCPHKZGA-LICLKQGHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.31, ALogP 3.2, HBA 4, HBD 1, PSA 58.86, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N/N=c2\oc3ccccc3cc2C(N)=O)cc1
InChIKey: VUAXRVTZOKEZBY-UZYVYHOESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.34, ALogP 2.09, HBA 4, HBD 2, PSA 97.69, QED 0.72
Compound (SMILES): O=C1c2ccccc2/C(=N\c2ccccc2)C1c1cccc(Br)c1
InChIKey: LOWAVSRANSPYOF-BSYVCWPDSA-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 376.25, ALogP 5.55, HBA 2, HBD 0, PSA 29.43, QED 0.58
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc(SCC)nc(O)c2C1c1ccncc1
InChIKey: CKBGMJWDAHMTEJ-SFQUDFHCSA-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 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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.82, ALogP 4.28, HBA 5, HBD 1, PSA 73.06, QED 0.49
Compound (SMILES): CC/C(CC(=O)C(F)(F)F)=N\NC(=O)/C(C#N)=C/N(C)C
InChIKey: QXMRAJVGEYADSR-ITDUAQOSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.27, ALogP 1.36, HBA 5, HBD 1, PSA 85.56, QED 0.35
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F
InChIKey: MKNGKRSXNSIHCF-BQYQJAHWSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 391.33, ALogP 0.25, HBA 7, HBD 2, PSA 139.35, QED 0.29
Compound (SMILES): CCOCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: LWVORGVUNADPOT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.75, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccccc1Br)C1CC1
InChIKey: PHQFTZHKNZINDS-NTUHNPAUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.13, ALogP 2.31, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/C=C/c1ccccc1
InChIKey: OMZFNNXNDFYTAW-DYTMQZIQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.38, ALogP 4.08, HBA 4, HBD 1, PSA 67.49, QED 0.57
Compound (SMILES): CCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F
InChIKey: AXGWJTOVBYCSDE-WDLAJMFHSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 444.6, ALogP 3.65, HBA 6, HBD 0, PSA 66.92, QED 0.38
Compound (SMILES): CC(/C=C/c1ccccc1F)=N\NC(=O)c1ccccc1
InChIKey: QFTZYNFWNUHNGG-DUPDGBOPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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 386.45, ALogP 4.62, HBA 3, HBD 0, PSA 51.13, QED 0.66
Compound (SMILES): O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIKey: VRFKREKLXZZFDW-AQHIEDMUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.78, ALogP 3.84, HBA 6, HBD 3, PSA 133.93, QED 0.33
Compound (SMILES): COc1cc(/C=N/Nc2nc(O)nnc2C)ccc1O
InChIKey: WKALHYDZUQQREG-AWNIVKPZSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 31098 nM (pChEMBL 4.510000228881836)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.25, ALogP -0.2, HBA 10, HBD 3, PSA 168.66, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)[nH]n1
InChIKey: QRSJHARKLDWUGW-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.25, ALogP 1.1, HBA 6, HBD 3, PSA 133.51, QED 0.44