lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: UHBVVPKLUDUOEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.5, ALogP 3.75, HBA 5, HBD 2, PSA 77.93, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3ncccc3c2)cc1
InChIKey: OAKHDXJUOUHIBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)Nc3cccc(Cl)c3)ccc21
InChIKey: YEBJORXVFXPHMI-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.83, ALogP 5.18, HBA 2, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): CC(O)CNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3
InChIKey: KKCWXBSCIHRVEC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.48, ALogP 3.16, HBA 7, HBD 2, PSA 80.29, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: BZLKESXDRIKDHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.49, ALogP 0.55, HBA 8, HBD 2, PSA 128.5, QED 0.55
Compound (SMILES): CC1CCCN(c2ccc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc2[N+](=O)[O-])C1
InChIKey: HBSJCHRYYQZXGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.58, ALogP 5.82, HBA 7, HBD 0, PSA 92.99, QED 0.25
Compound (SMILES): CCOC(=O)C1(C)C=C(Nc2cccc(OC)c2)C(=O)N1c1ccccc1
InChIKey: JOSGEYKJFIHQHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 3.36, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: NEBWPDMSEQCVBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.54, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): COC(=O)Nc1nnc(-c2ccccc2OC)s1
InChIKey: WQGDSKJYDVQOTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.29, ALogP 2.39, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): COc1ccc2nc(Nc3nc(-c4ccncc4)cs3)sc2c1
InChIKey: HNIYHGXKRCSFEA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): Cn1c(/C=C/N(Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIKey: BOFXWBOYTDFXGI-BUHFOSPRSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  18800 nM (pChEMBL 4.72599983215332)
Descriptors: MW 392.42, ALogP 2.67, HBA 7, HBD 0, PSA 90.38, QED 0.48
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nc3ccc(Br)cc3s2)sc2c(O)cc(O)nc12
InChIKey: HOCWESIGOJJCOY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.39, ALogP 4.68, HBA 9, HBD 3, PSA 119.13, QED 0.35
Compound (SMILES): COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O
InChIKey: QFWWHKPAAVZBEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 3.83, HBA 6, HBD 2, PSA 76.38, QED 0.54
Compound (SMILES): CC(N=C(S)Nc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCO2
InChIKey: KKCQOKAFZPVXAL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 2.52, HBA 5, HBD 3, PSA 103.01, QED 0.43
Compound (SMILES): CCOCCCN=C(S)N(CCCN(C)C)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: MCISKISCTSCRJM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 462.62, ALogP 3.18, HBA 7, HBD 2, PSA 79.65, QED 0.23
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NN)ncnc4c23)CS1
InChIKey: WXEPKFGEKUTNBZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.55, ALogP 2.93, HBA 9, HBD 2, PSA 89.19, QED 0.5
Compound (SMILES): CC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2C1C
InChIKey: QTFWJDKCCCHIKG-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 15746 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 3.57, HBA 3, HBD 1, PSA 49.66, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIKey: XVCAIZBMSLPKTC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.54, ALogP 4.21, HBA 6, HBD 0, PSA 86.95, QED 0.63
Compound (SMILES): O=c1c2nccnc2[nH]c(=S)n1Cc1ccccc1
InChIKey: ZBFWDKWIDGJMJB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.32, ALogP 1.9, HBA 5, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1
InChIKey: CMUHRHATUSDYTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.35, ALogP 4.19, HBA 4, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCN(C5CCCCC5)CC4)ncnc3c2c1
InChIKey: UMFRQKUSTIIENF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.45, ALogP 3.7, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)cc1
InChIKey: PEOVDQIFWZWPCZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 4.08, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: QKJBNXQNGGHPGN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 493.5, ALogP 3.54, HBA 8, HBD 5, PSA 170.61, QED 0.24
Compound (SMILES): S=C(c1ccc(Cl)cc1)N1CCOCC1
InChIKey: QQAQCKDPIMFFLI-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.74, ALogP 2.35, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1
InChIKey: CZUVIHUMOJKDFJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 506.56, ALogP 3.14, HBA 8, HBD 1, PSA 112.11, QED 0.37
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(c2ccc(OC)cc2)CC1.O=C(O)C(=O)O
InChIKey: LQVSEKWEDHLQBF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.54, ALogP 2.12, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): NC(=S)NC(=O)/C=C/c1ccccc1
InChIKey: XWFDAVCQMMQZAQ-VOTSOKGWSA-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 206.27, ALogP 1.06, HBA 2, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): Oc1cc(N=Nc2ccc(Cl)cc2)nc(O)n1
InChIKey: VTVWKVYGAZNCRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.65, ALogP 2.96, HBA 6, HBD 2, PSA 90.96, QED 0.8
Compound (SMILES): O=C(O)c1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIKey: DNZWHNULRGEYBG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 332.28, ALogP 4.26, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1
InChIKey: PFBLYQRELVXBAX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 300.39, ALogP 3.38, HBA 4, HBD 2, PSA 74.43, QED 0.56
Compound (SMILES): Cn1c(=O)c2cc3ccc(Cl)cc3nc2n(C)c1=O
InChIKey: CCTLAZHHHXZZNB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.7, ALogP 1.44, HBA 5, HBD 0, PSA 56.89, QED 0.58
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OC)c(O)c2ccccc21
InChIKey: GFTZYUVPBWKXMB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.4, ALogP 3.16, HBA 6, HBD 2, PSA 97.63, QED 0.66
Compound (SMILES): CC1=CC(C/C(C)=C/COc2ccc3ccc(=O)oc3c2)OC1=O
InChIKey: CFNMUZCFSDMZPQ-KPKJPENVSA-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 326.35, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): COC(=O)C(NNc1ccccc1)(NC(=O)c1ccccc1F)C(F)(F)F
InChIKey: SSHFNERZRVBJNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.32, ALogP 2.6, HBA 5, HBD 3, PSA 79.46, QED 0.31
Compound (SMILES): Cc1nn(CC(=O)Nc2nc3ccccc3s2)c(C)c1[N+](=O)[O-]
InChIKey: DPWGRICXIABTCU-UHFFFAOYSA-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 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 331.36, ALogP 2.66, HBA 7, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccccc1
InChIKey: PNDBNEFDDWKYDD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.53, ALogP 4.04, HBA 6, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): CONC=NC(=O)c1c(OC)ccnc1Oc1ccc(Cl)cc1
InChIKey: LSDTYEWBYNLNKO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.75, ALogP 2.86, HBA 5, HBD 1, PSA 82.04, QED 0.5
Compound (SMILES): CCCCNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1
InChIKey: ZVEXJRQLSNLHFW-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.59, ALogP 3.53, HBA 6, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NCC3CCCO3)o2)cc1
InChIKey: XWRDDAQTTPSIMU-SFQUDFHCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 394.43, ALogP 3.33, HBA 6, HBD 1, PSA 101.56, QED 0.44
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XYOVXTNRTDLPSQ-XNTDXEJSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.43, ALogP 2.95, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1
InChIKey: KYEMOYLSRWFQBI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.33, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCc1ccco1
InChIKey: CMIOUKVJKJQSBR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.36, ALogP 3.4, HBA 7, HBD 1, PSA 90.66, QED 0.68
Compound (SMILES): COc1cc(C(=O)NCc2cn3cccc(C)c3n2)cc(OC)c1OC
InChIKey: TYOWZJQWJYOTRT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 1, PSA 74.09, QED 0.74
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)C1CCCCC1
InChIKey: DHFLYUQFYGRMEU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 254.33, ALogP 3.75, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1
InChIKey: OPIZDKQCAKWOCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.48, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN(CCc1ccccn1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: LSMARVXLIZYPIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.81, ALogP 2.54, HBA 4, HBD 0, PSA 53.51, QED 0.78
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3-c3ccccc3)n2)cc1OC
InChIKey: SPRVJFPGPQHQQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 5.09, HBA 5, HBD 0, PSA 57.38, QED 0.5
Compound (SMILES): Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1
InChIKey: HAPVMTUGLDBQDX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 2.15, HBA 5, HBD 0, PSA 50.5, QED 0.64
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1sc2ccccc2c1Cl
InChIKey: DGZDPEVCRKIJQY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.92, ALogP 4.95, HBA 8, HBD 0, PSA 78.11, QED 0.25
Compound (SMILES): CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1
InChIKey: AGTWSHZONMYYPJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.44, ALogP 4.23, HBA 4, HBD 1, PSA 66.03, QED 0.89
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4cccc(Cl)c4)c3C)C(=N)N2O1
InChIKey: YKQNRDPMJPAHHM-YKPRPPQLSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.84, ALogP 4.2, HBA 4, HBD 1, PSA 70.68, QED 0.79
Compound (SMILES): COC(=O)c1cn(NC(=O)/C=C/c2cc(OC)ccc2OC)c(=O)c2ccccc12
InChIKey: SQMOPMUCEHWQAL-DHZHZOJOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.41, ALogP 2.59, HBA 7, HBD 1, PSA 95.86, QED 0.5
Compound (SMILES): COc1cc(OC)c2c(C)cc(=O)oc2c1C(CCN1CCOCC1)c1ccc(N(C)C)cc1
InChIKey: PAJCYKYACUVGCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.58, ALogP 4.04, HBA 7, HBD 0, PSA 64.38, QED 0.46
Compound (SMILES): COc1cc2nc(C3CCC3)n(NC(=O)COc3ccccc3)c(=O)c2cc1OC
InChIKey: DRXGFGKJIBHBHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.44, ALogP 2.83, HBA 7, HBD 1, PSA 91.68, QED 0.65
Compound (SMILES): CCOC(=O)Cc1c(Sc2ccccc2)c2ccccc2n1C
InChIKey: HJUQEHMVHMIPBW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.43, ALogP 4.44, HBA 4, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): Cc1oc2ccc(OCC(N)=O)cc2c1C(=O)OC(C)C
InChIKey: RISOMZYXVKYFBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.3, ALogP 2.17, HBA 5, HBD 1, PSA 91.76, QED 0.85
Compound (SMILES): CN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1
InChIKey: IFSUAVMIUGUSKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.24, ALogP 3.11, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1ccccc1
InChIKey: PGPBEEHSFFQMNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 3.91, HBA 7, HBD 1, PSA 86.09, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: ZOCRZDPQFKQMKM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.36, ALogP 3.95, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccccc2[N+](=O)[O-])C1=O
InChIKey: DCJGYPRKHXZWMI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 321.33, ALogP 2.08, HBA 5, HBD 1, PSA 101.78, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1
InChIKey: VZYIWZDCGRRUMF-UNOMPAQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.43, ALogP 2.12, HBA 8, HBD 2, PSA 128.1, QED 0.44
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: APNORAHSYLCDPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.49, ALogP 2.76, HBA 6, HBD 2, PSA 118.64, QED 0.51
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1C
InChIKey: LJHKTONSRZFVKQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.42, ALogP 4.15, HBA 6, HBD 1, PSA 94.36, QED 0.54
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)c2ccco2)CC1
InChIKey: XHGVAMOKZSJHSM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.45, ALogP 2.72, HBA 3, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1csc([N+](=O)[O-])c1
InChIKey: MOUCKFMDANGNKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.37, ALogP 1.92, HBA 5, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2sc(=S)n(-c3ccccc3)c2N)cc1
InChIKey: QDACFDYXTCCNHQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.49, ALogP 3.79, HBA 6, HBD 2, PSA 69.28, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1
InChIKey: YRYMLTSEHHHZBP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.43, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CC(=O)NCCOc1ccc(C(=O)O)cc1
InChIKey: RARYSZHXJOYKDU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.23, ALogP 0.9, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: XZOJWWPXJOCSNF-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.27, ALogP 2.71, HBA 6, HBD 0, PSA 89.19, QED 0.64
Compound (SMILES): CC(=O)Nc1sc2c(c1CN1CCN(c3ccccn3)CC1)CCCC2
InChIKey: FZFFGUPJAJMGRS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.52, ALogP 3.3, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccs4)C3C2=O)cc1
InChIKey: ZPZGLGQNLNPWBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.49, ALogP 4.2, HBA 6, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIKey: QVVUVUFAZOMDEA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.45, ALogP 2.46, HBA 5, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CCc1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: BGTAGOPNOZXAMC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 58340 nM (pChEMBL 4.230000019073486)
Descriptors: MW 396.31, ALogP 3.81, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2ccnc(N)n2)cc1
InChIKey: CNHXIPNFSLPIAK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.33, ALogP 3.13, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIKey: IAJOGIUVBHPQQF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.35, ALogP 3.27, HBA 6, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-]
InChIKey: TXBQYUBGQCWFSY-FLIBITNWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.45, ALogP 3.64, HBA 9, HBD 0, PSA 108.1, QED 0.24
Compound (SMILES): COC(=O)c1cc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc(C(=O)OC)c1
InChIKey: LEAJUJFVBLLMCM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 411.42, ALogP 1.89, HBA 9, HBD 1, PSA 124.78, QED 0.61
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1
InChIKey: CXTWPUSTEZCKLH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.58, ALogP 3.04, HBA 7, HBD 1, PSA 79.8, QED 0.69
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: KBZVFICNXBPKEB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 487.6, ALogP 3.45, HBA 6, HBD 1, PSA 78.01, QED 0.57
Compound (SMILES): CCOCc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: DDUKEKZWGVKFLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.84, ALogP 2.36, HBA 6, HBD 2, PSA 107.2, QED 0.77
Compound (SMILES): COc1cccc(CCNCc2cccc(C(F)(F)F)c2)c1.O=C(O)C(=O)O
InChIKey: PUHURAMZQCWACU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.33, ALogP 4.05, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(-c2ccco2)n1
InChIKey: RRZSHVNNRIXKIU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.77, ALogP 4.72, HBA 6, HBD 0, PSA 74.18, QED 0.53
Compound (SMILES): O=C(O)c1ccc(NC2=Nc3cccc4cccc2c34)cc1
InChIKey: HUJDUXHMVGBSCA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.31, ALogP 4.04, HBA 3, HBD 2, PSA 61.69, QED 0.75
Compound (SMILES): CC(C)Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1
InChIKey: OWXLTPJSOPFIDL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.59, ALogP 5.05, HBA 4, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C
InChIKey: GVZMIWSPUPJHFD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.59, ALogP 4.49, HBA 6, HBD 0, PSA 41.37, QED 0.42
Compound (SMILES): Cc1ccccc1OCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: VJCZKCJUYNQREE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 496.97, ALogP 2.62, HBA 7, HBD 1, PSA 111.24, QED 0.53
Compound (SMILES): Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(C)n21
InChIKey: KQCUNKCNFHPXIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.38, ALogP 3.02, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccncc1
InChIKey: VWRCJILLXRTJKR-DUXPYHPUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.18, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1
InChIKey: XYZXEEIUKQGUHB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.62, ALogP 3.24, HBA 6, HBD 1, PSA 107.35, QED 0.45
Compound (SMILES): Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: IYAZMQXEZOBAMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 368.39, ALogP 4.44, HBA 5, HBD 2, PSA 114.06, QED 0.52
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)c1cccnc1
InChIKey: DLHOTEXBXIERNA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.48, ALogP 2.3, HBA 5, HBD 4, PSA 129.29, QED 0.41
Compound (SMILES): Cc1ncsc1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: XAFUDWOTERGSKN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.39, ALogP 3.04, HBA 5, HBD 1, PSA 54.88, QED 0.92