lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(N)=S
InChIKey: XIBHORBWBCFLFL-KPSZGOFPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 352.77, ALogP 2.9, HBA 3, HBD 3, PSA 79.51, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2cnc(Cl)s2)cc1)c1ccncc1
InChIKey: UGCVCPZPXFXGRD-ZVBGSRNCSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 372.84, ALogP 3.53, HBA 6, HBD 1, PSA 76.47, QED 0.53
Compound (SMILES): O=C(CN1CCCc2ccccc21)N/N=C/c1c(O)ccc2ccccc12
InChIKey: ODYAWFDSDTWYKZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.43, ALogP 3.45, HBA 4, HBD 2, PSA 64.93, QED 0.55
Compound (SMILES): Cc1cccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1
InChIKey: JEISUQHPNDMVPO-ZPHPHTNESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\O)c1O
InChIKey: XBDDCKSTOLCWJB-SILNSSARSA-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 308.34, ALogP 3.38, HBA 5, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): CN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccc(N2CCOCC2)cc1
InChIKey: SDLRKEOANMGCQU-CJGMICOPSA-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 369.45, ALogP 3.35, HBA 6, HBD 0, PSA 58.28, QED 0.78
Compound (SMILES): Cc1ccc(C)c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: PISRJCBGEZXYSZ-UDWIEESQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 5.22, HBA 4, HBD 0, PSA 68.64, QED 0.38
Compound (SMILES): COc1ccc2nc(/N=C/c3cccc(OC)c3O)sc2c1
InChIKey: XTFDMVIAHXLDTE-RQZCQDPDSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.37, ALogP 3.77, HBA 6, HBD 1, PSA 63.94, QED 0.74
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cccc(OC)c2)n(C)c1C
InChIKey: LRGNZPRZUQBJIQ-MSUUIHNZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 2.32, HBA 6, HBD 0, PSA 69.89, QED 0.8
Compound (SMILES): Cc1cc(O)nc(N/N=C/C=C/c2ccccc2)n1
InChIKey: PDBMAISMFGGOFJ-MSNJMMSUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.6, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)CN3CCOCC3)o2)cc1[N+](=O)[O-]
InChIKey: KOSIRPOFLSHMNW-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.38, ALogP 1.95, HBA 7, HBD 1, PSA 110.21, QED 0.47
Compound (SMILES): C/C(=N\c1ccccc1)C1=C(O)CCCC1=O
InChIKey: UBFNLANNIJYXTN-XNTDXEJSSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 229.28, ALogP 3.34, HBA 3, HBD 1, PSA 49.66, QED 0.79
Compound (SMILES): CNC(=S)N/N=C/c1ccccc1OCC(=O)O
InChIKey: HTWFCXHKJZADAD-AWNIVKPZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.31, ALogP 0.58, HBA 4, HBD 3, PSA 82.95, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: QUEDMDWBKPQOTM-WYMPLXKRSA-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 405.39, ALogP 3.57, HBA 5, HBD 2, PSA 89.02, QED 0.5
Compound (SMILES): CN(C)/C=N/c1ncc2c3ccccc3n(CCN(C)C)c2c1C#N
InChIKey: YITHKOBKHNYAFH-LPYMAVHISA-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 334.43, ALogP 2.84, HBA 5, HBD 0, PSA 60.45, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: VYBAMIRYGYKXLO-BRJLIKDPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 529.12, ALogP 5.53, HBA 9, HBD 1, PSA 85.06, QED 0.17
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccncc1
InChIKey: XPVPRNSITMKBHS-CXUHLZMHSA-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 300.27, ALogP 1.52, HBA 6, HBD 1, PSA 106.72, QED 0.49
Compound (SMILES): C/C(=N\N(c1ccccc1)c1ccccc1)c1ccco1
InChIKey: UVFSEYWZFMXVGD-XDJHFCHBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.34, ALogP 4.84, HBA 3, HBD 0, PSA 28.74, QED 0.5
Compound (SMILES): CN(/N=C/c1ccc(O)cc1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: UNVYPRQZSMDVIN-PCLIKHOPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.45, ALogP 4.69, HBA 6, HBD 2, PSA 81.84, QED 0.38
Compound (SMILES): Cn1ccc(C(=O)N/N=C/c2cccnc2)n1
InChIKey: BTAGRDZBRPUVJN-MDWZMJQESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.24, ALogP 0.58, HBA 5, HBD 1, PSA 72.17, QED 0.62
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: OZLVPDRQEMUIBD-GIDUJCDVSA-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 353.18, ALogP 1.95, HBA 5, HBD 2, PSA 88.6, QED 0.64
Compound (SMILES): COc1ccc(/C=N/Nc2nonc2N)c(OC)c1
InChIKey: XVFAGIUJZJQTPJ-AWNIVKPZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.26, ALogP 1.11, HBA 8, HBD 2, PSA 107.79, QED 0.61
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O
InChIKey: CJSTXIHKKPOTLD-BMRADRMJSA-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 319.38, ALogP 2.86, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccc(O)cc1
InChIKey: LUDGLSGXQLBFOO-WPWMEQJKSA-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 410.48, ALogP 4.46, HBA 5, HBD 2, PSA 79.51, QED 0.35
Compound (SMILES): O=c1/c(=C/c2ccc(O)cc2)sc2nc3cc(Br)cnc3n12
InChIKey: URRDNPKWANMTSW-XGICHPGQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.22, ALogP 2.32, HBA 6, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/C(Br)=C\c1ccccc1
InChIKey: VFFYWMOHRYRUJC-JMRZXEDWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.23, ALogP 1.86, HBA 4, HBD 1, PSA 53.93, QED 0.65
Compound (SMILES): O=C1NCCCC1C(=O)N/N=C/c1ccccc1O
InChIKey: GYZOFIVSHGALIY-OVCLIPMQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.28, ALogP 0.37, HBA 4, HBD 3, PSA 90.79, QED 0.42
Compound (SMILES): CCCCCCSc1cc(-c2nc3cnccn3c2NCCCC)ccc1OC.O=C(O)C(F)(F)F
InChIKey: DRKDLFXVQLJSLX-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7425 nM (pChEMBL 5.130000114440918)
Descriptors: MW 412.6, ALogP 6.29, HBA 6, HBD 1, PSA 51.45, QED 0.28
Compound (SMILES): COc1cc(-c2nc3ccccn3c2/N=C/c2ccccc2)ccc1O
InChIKey: JUJURNIXPKGFSS-HYARGMPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.39, ALogP 4.47, HBA 5, HBD 1, PSA 59.12, QED 0.56
Compound (SMILES): C/C(=N\N)c1c(O)nc2ccc(Br)cc2c1-c1ccccc1
InChIKey: VEYLEJHLEIWGBG-UFFVCSGVSA-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 356.22, ALogP 4.05, HBA 4, HBD 2, PSA 71.5, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: VCCWZOZXLQZULP-MFKUBSTISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 412.45, ALogP 4.69, HBA 6, HBD 2, PSA 88.74, QED 0.34
Compound (SMILES): CC(=O)N(C(C)=O)c1nc(-c2ccccc2)cn1/N=C/c1ccccc1
InChIKey: JITLJXOHFNJCNJ-FYJGNVAPSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55917 nM (pChEMBL 4.251999855041504)
Descriptors: MW 346.39, ALogP 3.33, HBA 5, HBD 0, PSA 67.56, QED 0.68
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OC)c(OC)c1
InChIKey: HFOONKHQMSUELL-VXLYETTFSA-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 393.24, ALogP 3.24, HBA 5, HBD 1, PSA 69.15, QED 0.6
Compound (SMILES): Cn1/c(=N\NC(=O)c2ccccc2Cl)sc2ccccc21
InChIKey: RHHNOIPAXYULOG-OBGWFSINSA-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 317.8, ALogP 3.14, HBA 4, HBD 1, PSA 46.39, QED 0.73
Compound (SMILES): O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCCS/C1=N\c1ccccc1
InChIKey: BXMQWUCCYTZOND-FCQUAONHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.5, ALogP 3.61, HBA 6, HBD 0, PSA 67.56, QED 0.65
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C/c1ccccc1C(=O)O)S(C)(=O)=O
InChIKey: KEVQTTWZPUCXSK-YBFXNURJSA-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 405.43, ALogP 1.31, HBA 6, HBD 2, PSA 125.37, QED 0.5
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/c2ccco2)c1
InChIKey: ZKLNVNFJFOJFNL-OQLLNIDSSA-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 284.34, ALogP 3.02, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1
InChIKey: QGKCBLQMNWPDGI-HYARGMPZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 3.83, HBA 4, HBD 2, PSA 76.71, QED 0.42
Compound (SMILES): C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccco1
InChIKey: GVVFSBGAOXCHLQ-XMHGGMMESA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 276.34, ALogP 4.32, HBA 3, HBD 0, PSA 28.74, QED 0.51
Compound (SMILES): Cc1ccc(C)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIKey: RWAGFGBMJGYDPF-CAOOACKPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.3, ALogP 3.69, HBA 5, HBD 0, PSA 73.96, QED 0.49
Compound (SMILES): Cn1/c(=N\C(=O)CCl)sc2ccccc21
InChIKey: OSJWKPHEUAQQKR-ZRDIBKRKSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 240.72, ALogP 1.91, HBA 3, HBD 0, PSA 34.36, QED 0.7
Compound (SMILES): COc1cccc(/C=N/NC(=O)CSc2cccc3cccnc23)c1
InChIKey: YIXAOCWRGPSSCX-CIAFOILYSA-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 351.43, ALogP 3.49, HBA 5, HBD 1, PSA 63.58, QED 0.42
Compound (SMILES): CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccccc1C)c1cc(O)ccc1O2
InChIKey: HHFNQUCCEKLAEU-LKUDQCMESA-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 438.55, ALogP 3.55, HBA 5, HBD 3, PSA 86.19, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCN(/N=C/C=C/c2ccco2)CC1
InChIKey: KVKNNWCEKLSEQH-KOWPSSNVSA-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 329.83, ALogP 3.75, HBA 4, HBD 0, PSA 31.98, QED 0.78
Compound (SMILES): Cc1c(NC(=O)C(=O)N/N=C/c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: XKBYWUFJSROQLN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.43, ALogP 1.63, HBA 7, HBD 2, PSA 97.49, QED 0.41
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cccs2)c1
InChIKey: NNIKHVCKOCYUQS-MDWZMJQESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67534 nM (pChEMBL 4.170000076293945)
Descriptors: MW 246.29, ALogP 2.89, HBA 4, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: VCELNCUAXSXQGI-LGJNPRDNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.46, ALogP 3.83, HBA 4, HBD 0, PSA 54.67, QED 0.38
Compound (SMILES): CO/C(O)=C1\CSC\C1=N\c1ccccc1NC(=O)c1ccccc1C(=O)O
InChIKey: BGPYQTNEMOPXHC-RRIKXJNJSA-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 398.44, ALogP 3.87, HBA 6, HBD 3, PSA 108.22, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1Cl)c1ccccn1
InChIKey: ZZVQLAKQSOCBHX-LICLKQGHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2ccccn2)o1
InChIKey: AXBSGCKFCPZWAT-UWVJOHFNSA-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 388.77, ALogP 2.55, HBA 8, HBD 1, PSA 128.45, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2O)c1CN1CCCC1
InChIKey: WFRRJKIBJDFWAP-DJKKODMXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11416 nM (pChEMBL 4.941999912261963)
Descriptors: MW 397.4, ALogP 0.3, HBA 11, HBD 3, PSA 160.58, QED 0.39
Compound (SMILES): NC(=S)N/N=C1\CC(n2nnnc2-c2ccccc2)C2COC1O2
InChIKey: VADMSKYWFQXCTI-CXUHLZMHSA-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 345.39, ALogP 0.22, HBA 8, HBD 2, PSA 112.47, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(N[C@H]3CC[C@H](N(C)C)CC3)nc3c2ncn3C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: VHNVOCMDGVYEFO-APKPHLMVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 462.6, ALogP 4.56, HBA 8, HBD 3, PSA 100, QED 0.42
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)c1cc(C)[nH]n1
InChIKey: MMAYLHSBGCGUMD-SFCPEOOZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 2.13, HBA 4, HBD 2, PSA 83.28, QED 0.65
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C(C)Oc2cccc3ccccc23)o1
InChIKey: CSKMXRSMBUSJBD-UDWIEESQSA-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 322.36, ALogP 3.66, HBA 4, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(Br)ccc1O
InChIKey: BNRZDGMUDQYMFG-UFWORHAWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.19, ALogP 3.03, HBA 5, HBD 2, PSA 91.9, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)NC1CCCCC1)c1ccc(OC(F)F)cc1OC(F)F
InChIKey: VKQBXLRQEXBYNZ-AUEPDCJTSA-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 391.37, ALogP 4.25, HBA 4, HBD 2, PSA 71.95, QED 0.41
Compound (SMILES): CCOc1ccccc1C(=O)N/N=C/c1ccoc1
InChIKey: RFJZBDUNKVTJIS-OQLLNIDSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.28, ALogP 2.44, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): COc1ccc2oc(=O)c(/C(C)=N/NC(=O)c3ccncc3)cc2c1
InChIKey: AHCRWWIHHJOECI-RGVLZGJSSA-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 337.34, ALogP 2.35, HBA 6, HBD 1, PSA 93.79, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)C/C(C)=N/NC(=O)COc1c(Br)cc(Br)cc1OC
InChIKey: ZLARAILXMZPQQJ-WYMPLXKRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 543.21, ALogP 4.13, HBA 6, HBD 2, PSA 98.25, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1
InChIKey: IGNBEDGYRVPNCA-DEDYPNTBSA-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 314.43, ALogP 3.82, HBA 3, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): CCc1nnc(S)n1/N=C/c1c(O)ccc2ccccc12
InChIKey: DUEHNKZCVPVGRR-CXUHLZMHSA-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 298.37, ALogP 2.87, HBA 6, HBD 2, PSA 63.3, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(C(C)(C)C)cc1
InChIKey: HLJNYYHHPBCFJM-OEAKJJBVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.45, ALogP 4.09, HBA 4, HBD 1, PSA 58.76, QED 0.57
Compound (SMILES): Clc1ccccc1/C=C/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: VQNDYQDYUOUASP-OIXAEXDXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.91, ALogP 2.31, HBA 9, HBD 1, PSA 88, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: MTXCFRWQCBPOBQ-UDWIEESQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.85, ALogP 3.5, HBA 5, HBD 2, PSA 100.77, QED 0.49
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc(C)cc(O)n3)c2C)cc1
InChIKey: RGWQWESPNKICBN-SRZZPIQSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.42, ALogP 3.13, HBA 8, HBD 2, PSA 101.63, QED 0.4
Compound (SMILES): Oc1ccc(/C(Cc2ccc3ccccc3n2)=N\Nc2ccccc2)c(O)c1
InChIKey: DXRYKMNCIXCBDS-ROMGYVFFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.42, ALogP 4.7, HBA 5, HBD 3, PSA 77.74, QED 0.35
Compound (SMILES): CC1CCC/C(=N\NC(=O)Nc2ccccc2)C1
InChIKey: AXFUEEARSJFJTJ-DTQAZKPQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.33, ALogP 3.37, HBA 2, HBD 2, PSA 53.49, QED 0.77
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc(C)o1
InChIKey: RLZQVPOWUSDEMQ-WOJGMQOQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.32, ALogP 3.22, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C=N/Nc2nncc3ccccc23)cc1
InChIKey: KMJUJNFLGSNUTF-VCHYOVAHSA-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 305.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.27, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N/N=C(\CCC(=O)O)c2cccs2)c2ccccc2n1
InChIKey: MRPFMQAJJIPCEF-LTGZKZEYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 367.43, ALogP 3.6, HBA 5, HBD 2, PSA 91.65, QED 0.51
Compound (SMILES): CCOc1cc(/C=N\NC(=O)Cn2nc([N+](=O)[O-])cc2C)ccc1OCc1cccc2ccccc12
InChIKey: WQTLPSFOZMMLNJ-DICXZTSXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.52, ALogP 4.38, HBA 8, HBD 1, PSA 120.88, QED 0.2
Compound (SMILES): O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1
InChIKey: GOZVPOAXFAHKPG-YBFXNURJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.29, ALogP 3.06, HBA 4, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): CCN1CCN(Cc2c(C(=O)N/N=C(\C)c3ccc(Cl)c(Cl)c3)nnn2-c2nonc2N)CC1.Cl
InChIKey: JGHGMWGMLJJOLJ-DFVQGABXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 507.39, ALogP 1.83, HBA 11, HBD 2, PSA 143.59, QED 0.36
Compound (SMILES): C/C(CC1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\NC(N)=S
InChIKey: AAODAXBGVQWVMB-UDWIEESQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.53, ALogP 4.53, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): C/C(CC(=O)Nc1ccccc1C#N)=N\NC(=O)c1ccncc1
InChIKey: OOQRSOWNSTUNFN-CIAFOILYSA-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 321.34, ALogP 2.09, HBA 5, HBD 2, PSA 107.24, QED 0.65
Compound (SMILES): C/C=C/C=N/Nc1nc(C)cc(O)n1
InChIKey: DMOPQZRNVVEDED-COBAKMAKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 192.22, ALogP 1.46, HBA 5, HBD 2, PSA 70.4, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIKey: MQZQUXFKLAYTFH-UKOKCHKQSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 577.68, ALogP 3.06, HBA 8, HBD 4, PSA 165.5, QED 0.17
Compound (SMILES): CC(=O)Oc1ccc(/C(C)=N\N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: BRTGXFXZCNIBBI-KQWNVCNZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 385.9, ALogP 3.81, HBA 5, HBD 0, PSA 45.14, QED 0.45
Compound (SMILES): CN1C(=O)C(CC(=O)NC2CCCCC2)S/C1=N\c1ccccc1
InChIKey: YRMRLKJXSVNPGE-ZZEZOPTASA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 345.47, ALogP 3.09, HBA 4, HBD 1, PSA 61.77, QED 0.91
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1
InChIKey: BSGVWARJNLDHJT-DTQAZKPQSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.91, ALogP 3.77, HBA 7, HBD 1, PSA 101.77, QED 0.29
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c(C)c(C(=O)N/N=C/c3ccc(OC)cc3)c2C)cc1
InChIKey: MQDOCSOJQNETSW-BKHCZYBLSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.5, ALogP 3.18, HBA 6, HBD 3, PSA 117.17, QED 0.36
Compound (SMILES): O=C1/C(=C\c2ccc(Br)o2)S/C(=N/c2ccccc2)N1c1ccccc1
InChIKey: RPATUCQHNBLEPW-UGFLLLHASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.31, ALogP 5.85, HBA 4, HBD 0, PSA 45.81, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1.Cl
InChIKey: SCRDUIPXPAEMFT-DYMYMWKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.83, ALogP 4.51, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2cccc([N+](=O)[O-])c2)[nH]n1
InChIKey: ACOMVPZJUCMYRR-VGOFMYFVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.35, ALogP 2.06, HBA 8, HBD 2, PSA 114.89, QED 0.33
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/C=C\c1ccccc1[N+](=O)[O-]
InChIKey: RUVZFQTYGRCFAU-VXZHJGPWSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.92, ALogP 3.18, HBA 6, HBD 1, PSA 91.08, QED 0.39
Compound (SMILES): CN/N=C(\Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: GUBGQBYPVCQKBY-HMMYKYKNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.33, ALogP 2.64, HBA 5, HBD 2, PSA 96.21, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCN2CCCCC2c2cccnc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: GCXCXEPIEQZRDE-MZJWZYIUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.55, ALogP 3.31, HBA 9, HBD 1, PSA 127.78, QED 0.26
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/C(C)c2ccccc2)c1C
InChIKey: FOSILCCZOQUSSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.45, ALogP 4.38, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(O)c([N+](=O)[O-])c1
InChIKey: SMUYMBZSRSAOJA-YIXHJXPBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 247.21, ALogP 1.08, HBA 7, HBD 1, PSA 106.44, QED 0.5
Compound (SMILES): COC(=O)/C(=C\C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: PUWKMMGTFVHNIR-RVDMUPIBSA-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 349.31, ALogP 4.06, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccccn3)c3ccccc3n2)c1
InChIKey: BZWSQPYXZMPJQF-WPWMEQJKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 4.85, HBA 5, HBD 1, PSA 76.47, QED 0.35
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCC3)/C1=N/Nc1ccccc1
InChIKey: JWXXXZJETJHKFR-PDGQHHTCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.3, ALogP 0.63, HBA 6, HBD 2, PSA 88.38, QED 0.8