lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: YEASCLFTFSBMLB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.43, ALogP 4.97, HBA 4, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): CCCCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: NXEZRQIXMQBWIB-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 287.86, ALogP 3.84, HBA 3, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)NCCC1=CCCCC1
InChIKey: MBRKTXOUSLKCLI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.42, ALogP 3.07, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): O=C(NNc1ccccc1C(F)(F)F)c1sccc1Br
InChIKey: GJKWXYNTLSEDTP-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 365.17, ALogP 4.29, HBA 3, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(C)C)cc1
InChIKey: VDEOPFBGPZEENQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 464.58, ALogP 2.76, HBA 6, HBD 2, PSA 102.96, QED 0.5
Compound (SMILES): CCN(c1ccccc1)c1nc(C#N)nc(N(CC)c2ccccc2)n1
InChIKey: BKABKOFLTNTFIF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.42, ALogP 4.06, HBA 6, HBD 0, PSA 68.94, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: BCALQUIAKYQNTC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.27, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): COC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)nc1
InChIKey: UIMRCNPTVVMUNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.87, ALogP 2.92, HBA 5, HBD 1, PSA 71.53, QED 0.8
Compound (SMILES): COc1ccc(C(N)=O)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: ZXHLLKIVTSLBNK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.24, ALogP 1.98, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): CC1CCN(CCOCCOc2ccccc2-c2ccccc2)CC1
InChIKey: CVVWFILCNQEOER-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.48, ALogP 4.48, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC
InChIKey: CJGYSWNGNKCJSB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.39, ALogP 1.69, HBA 11, HBD 2, PSA 163.99, QED 0.45
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: KVXCGSNMGXBUJS-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 397.46, ALogP 3.21, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): O=C(Cn1c(=O)cnc2ccccc21)Nc1ccccc1N1CCOCC1
InChIKey: UMGREMCEDWZXOF-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 364.41, ALogP 1.87, HBA 6, HBD 1, PSA 76.46, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n(CC5CCCO5)c(=O)[nH]c4c3)CC2)cc1
InChIKey: ANSCXYUIBMPLDI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.52, ALogP 1.84, HBA 7, HBD 1, PSA 96.87, QED 0.62
Compound (SMILES): COCCNC(=O)/C(C#N)=C1\N=C(N)c2ccccc21
InChIKey: BNOXWUGLSGXYDP-QXMHVHEDSA-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 270.29, ALogP 0.4, HBA 5, HBD 2, PSA 100.5, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccc(OC)cc2)cc1
InChIKey: SOKLDUXAIXBZCK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.37, ALogP 3.19, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: UMSREZGRKXRYBQ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 384.48, ALogP 4.61, HBA 4, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): O=C(COc1cccc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: ASLGMWABCSEVLF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.52, ALogP 2.81, HBA 5, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)o1
InChIKey: HRJWKBLACQKYDU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.21, ALogP 4.28, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Clc1ccccc1C(Nc1cnccn1)Nc1cnccn1
InChIKey: COJBKZKCFNWXGE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.76, ALogP 3.14, HBA 6, HBD 2, PSA 75.62, QED 0.7
Compound (SMILES): CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: BSFKSPMFIITGFW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.48, ALogP 3.54, HBA 8, HBD 0, PSA 94.16, QED 0.35
Compound (SMILES): CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)OCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: MPMYPHWEIFFXBD-SZCFDOLESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 509.52, ALogP 1.55, HBA 10, HBD 0, PSA 124.04, QED 0.33
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCN(c5cc(C)ccc5C)CC4)C3)ccc21
InChIKey: JREBEVAYBQMJDL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.71, ALogP 3.35, HBA 5, HBD 0, PSA 81.24, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)N3CCCCC3)nc2n1
InChIKey: MUGMQAXFBYICFW-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 332.43, ALogP 2.45, HBA 6, HBD 1, PSA 79.21, QED 0.69
Compound (SMILES): O=C(CSc1c(F)c(F)cc(F)c1F)Nc1ccc(C2SCCS2)cc1
InChIKey: GDCUPNYRQFWQHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.49, ALogP 5.45, HBA 4, HBD 1, PSA 29.1, QED 0.4
Compound (SMILES): O=C(Nc1cc(O)nc2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1
InChIKey: ZZWDQORCKJQIGW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.78, ALogP 3.4, HBA 6, HBD 2, PSA 92.41, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1COc1ccc(F)cc1
InChIKey: RNJCYYCHKKMZQP-SWGQDTFXSA-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 378.4, ALogP 5.02, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: RENUUKQHMZIAGZ-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 475.57, ALogP 3.46, HBA 5, HBD 2, PSA 77.57, QED 0.53
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(C(F)(F)F)cc1
InChIKey: TWDXZPPSGUPSLF-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.32, ALogP 2.92, HBA 5, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): COc1ccc(OCC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1
InChIKey: RLZOYMGDUSACEZ-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 423.56, ALogP 3.2, HBA 5, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(O)cc12
InChIKey: HVHPQMBRWAKQKF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 21895 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.33, ALogP 4.65, HBA 5, HBD 1, PSA 54.7, QED 0.6
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)CCCNC(N)=O)cc1C
InChIKey: PYNDQCYHJPWNON-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.36, ALogP 1.79, HBA 4, HBD 2, PSA 98.49, QED 0.46
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC[C@H](NCCC1CCCC1)[C@H](C)O
InChIKey: IHZXPILJAGSBJO-YYWHXJBOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 353.6, ALogP 3.05, HBA 4, HBD 4, PSA 56.32, QED 0.44
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1ccncc1
InChIKey: AHXGKJNQWOHDIL-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 393.49, ALogP 3.31, HBA 5, HBD 1, PSA 73.74, QED 0.7
Compound (SMILES): COc1cccc(Cn2c(Oc3cc(C)cc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: YKNNVLHKDGCNIW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.47, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.5
Compound (SMILES): Cn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: VMCJBYOKXRANAM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.62, ALogP 2.95, HBA 7, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccccn2)cc1
InChIKey: ZECAEENPAQXTGE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.4, ALogP 1.46, HBA 5, HBD 2, PSA 102.15, QED 0.81
Compound (SMILES): CC(C)(CO)C(O)C(=O)NCCCO
InChIKey: SNPLKNRPJHDVJA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 205.25, ALogP -1.14, HBA 4, HBD 4, PSA 89.79, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ccccc1N1CCCCC1
InChIKey: RPPKURVOLUUZJI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 4.46, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): CC(C)c1ccccc1N=C(S)NC(C)c1ccccc1
InChIKey: ROQMHVNDXNSVSQ-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 298.46, ALogP 5.08, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): Cc1nn(CC(O)CN2c3ccccc3Sc3ccccc32)c(C)c1Br
InChIKey: GPGOSCYGHUNOLB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.37, ALogP 4.93, HBA 5, HBD 1, PSA 41.29, QED 0.64
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cc(=O)c3ccccc3o2)n1
InChIKey: GHZHRMPDHBKSMK-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.38, ALogP 2.61, HBA 7, HBD 1, PSA 98.5, QED 0.7
Compound (SMILES): Nc1nc(C(c2ccccc2)c2ccccc2)cs1
InChIKey: FQAIZUCKLCQVKB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 266.37, ALogP 3.91, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2Cc2ccco2)c(C)c1
InChIKey: CZNQXFFTMCVACN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.61, ALogP 4.64, HBA 9, HBD 2, PSA 97.87, QED 0.35
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CFYTWUSWOHHHLA-RZLLJLAESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 656.71, ALogP 5.75, HBA 6, HBD 0, PSA 84.74, QED 0.24
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C[S+]([O-])Cc2nc(-c3cccc(C)c3)oc2C)CC1
InChIKey: OZHGKSHWGNUCTH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.53, ALogP 2.51, HBA 6, HBD 0, PSA 98.94, QED 0.65
Compound (SMILES): Nc1cccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)c1
InChIKey: DHCYVVUEEQUHKM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 519.25, ALogP 4.94, HBA 7, HBD 2, PSA 95.18, QED 0.41
Compound (SMILES): CC(CO)(CO)/N=C\c1cc(I)cc(I)c1O
InChIKey: BLROBJDNWBFFTJ-CPSFFCFKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 461.04, ALogP 1.76, HBA 4, HBD 3, PSA 73.05, QED 0.47
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: ORKNUTVCCLQRIW-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 372.88, ALogP 4.41, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cn1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@H]3O[C@@H]3/C(=N/OC[C@@H](O)COCc3ccco3)[C@@H]1CC2
InChIKey: XFLCALLVTISPNQ-WEQRRUMGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.42, ALogP -1.41, HBA 12, HBD 2, PSA 145.88, QED 0.4
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(O)c2)N1Cc1cccnc1
InChIKey: LNQNKCVWZUOVJI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.42, ALogP 3.63, HBA 5, HBD 3, PSA 102.34, QED 0.49
Compound (SMILES): COc1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(OC)c1
InChIKey: AZAPBKJOEMZEBY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.48, ALogP 1.72, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): CC(C)c1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1
InChIKey: CMTBKMPWPHMIQO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.4, ALogP 2.29, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: XQWJVLQZUBRSRB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.61, ALogP 3.11, HBA 7, HBD 1, PSA 66.29, QED 0.56
Compound (SMILES): Nc1c2c(nc3ccc(Br)cc13)N(c1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: WKTSLYXVZFHACV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.22, ALogP 4.27, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc(Cl)s3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: GLTQNNYRACNXNZ-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 397.89, ALogP 5.54, HBA 6, HBD 1, PSA 47.79, QED 0.49
Compound (SMILES): C[N+](C)(C)CC(=O)N/N=C/c1ccncc1
InChIKey: JBSOGTMDLDPPJY-UHFFFAOYSA-O
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 221.28, ALogP 0.24, HBA 3, HBD 1, PSA 54.35, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2c(CN(CC(C)C)CC(C)C)c(O)ccc12
InChIKey: NYWKKCSHKDEUOA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 3.92, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: SSOWBVFTNIJHQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.5, ALogP 4.5, HBA 6, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)C1c1ccc(Cl)cc1
InChIKey: BKOCZVFNMZCGOD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.66, ALogP 4.31, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: FPIJNHLMAJVZIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.26, ALogP 2.44, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: NRRMJTJKHPTFKN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.38, ALogP 3.14, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1
InChIKey: PRNJBWRYADYOFX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 487.99, ALogP 5.12, HBA 5, HBD 1, PSA 72.16, QED 0.42
Compound (SMILES): Cl.O=S(=O)(N1CCCCCC1)N1CCNCC1
InChIKey: VAPBINNBCGYRPI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.36, ALogP 0.01, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2
InChIKey: NVVZMJKLSIWBPQ-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 313.35, ALogP 2.26, HBA 5, HBD 1, PSA 48.95, QED 0.94
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1
InChIKey: NGRWPIQNBLLJBV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.35, ALogP 3.27, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cc1ccc(-c2nnc(O)c3ccccc23)cc1S(=O)(=O)NCCO
InChIKey: GWFBHDILRDPPML-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.41, ALogP 1.58, HBA 6, HBD 3, PSA 112.41, QED 0.64
Compound (SMILES): O=C(c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl)N1CCCC1
InChIKey: XTWFPXHMXMKPGC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.29, ALogP 3.01, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CC(CNC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1
InChIKey: LSGFSSIEEHPNRU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.92, ALogP 2.75, HBA 5, HBD 2, PSA 101.57, QED 0.69
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2cccs2)cc1
InChIKey: RRGIQFCDFZJLGA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.44, ALogP 3.19, HBA 6, HBD 0, PSA 76.57, QED 0.69
Compound (SMILES): COc1cc(S(=O)(=O)n2cnc3ccccc32)ccc1Br
InChIKey: YJIUGRTWINVZKM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.22, ALogP 3.04, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2c1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: BRCADGANWVLQRE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.24, ALogP 5.3, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NCCC2=CCCCC2)cc1
InChIKey: ZGTNFZJYRNJFIV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 259.35, ALogP 3.32, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COCc1c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)oc2ccccc12
InChIKey: SXCYZDOFYBPQGS-UHFFFAOYSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 422.44, ALogP 3.5, HBA 6, HBD 1, PSA 98.08, QED 0.63
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)n(C)c1=O
InChIKey: UIHPEJQUVGSZSL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 464.5, ALogP -0.12, HBA 10, HBD 1, PSA 150.77, QED 0.46
Compound (SMILES): CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2ccc(O)cc12
InChIKey: HBKZEMADTJMVHS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.44, ALogP 3.35, HBA 6, HBD 1, PSA 63.93, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccccc4)C(=O)N23)cc1
InChIKey: YTYDFHNEPBUSGD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 555.66, ALogP 4.51, HBA 7, HBD 2, PSA 112.46, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C2c3cccc4cccc(c34)C2NS(=O)(=O)c2ccccc2)CC1
InChIKey: NSUCEMBQGAHZDC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.55, ALogP 3.08, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): Cc1ccc(CN2C(=O)NC(=O)C3(Cc4c(nc5ccccn5c4=O)N4CCCCCC43)C2=O)cc1
InChIKey: OVTYLAWZUJAHIO-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 485.54, ALogP 2.57, HBA 7, HBD 1, PSA 104.09, QED 0.56
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: UUIMGJZPNJQYJD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.61, ALogP 4.57, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1
InChIKey: WRCCNDDWQOFRRB-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 319.41, ALogP 2.47, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC
InChIKey: APEUHPWMTXWDRJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.44, ALogP 2.71, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): O=S(=O)(NCCc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: QLYZJYHIONXTPN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.51, ALogP 1.37, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1C
InChIKey: BSTLSJKPNCPFLA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.42, ALogP 5.1, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: BXSQZDXBPVRFFZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 3.47, HBA 5, HBD 1, PSA 88.33, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1C
InChIKey: CJWNXTDUMNCRPG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.58, ALogP 1.31, HBA 6, HBD 3, PSA 129.83, QED 0.4
Compound (SMILES): Cc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1
InChIKey: UUOOSLOYFQOMTI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.46, ALogP 3.21, HBA 7, HBD 2, PSA 97.12, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-]
InChIKey: CUZYUSVMJVEEHW-UHFFFAOYSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.36, ALogP 4, HBA 0, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIKey: WDWBNWIFPHIYHQ-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 372.77, ALogP 4.3, HBA 2, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): COc1cccc(C2c3c(ncn(CCCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: DZBRGIZAAXRFFP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.58, ALogP 4.53, HBA 7, HBD 1, PSA 72.6, QED 0.38
Compound (SMILES): COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: KBIVWRUFPYJZEC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.43, ALogP 2.87, HBA 6, HBD 0, PSA 85.53, QED 0.66
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCN(c4ccccc4)CC3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
InChIKey: RUDOVWVZIBYLAA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 597.8, ALogP 6.95, HBA 7, HBD 0, PSA 58.39, QED 0.12
Compound (SMILES): [N-]=[N+]=CC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: NRJBMDKQGZKIEY-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 257.25, ALogP 0.93, HBA 3, HBD 0, PSA 90.85, QED 0.34