lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cccc1CNC(=O)Nc1ccccc1
InChIKey: SXAJRAZUIULYEN-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 229.28, ALogP 2.35, HBA 2, HBD 2, PSA 46.06, QED 0.83
Compound (SMILES): O=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(F)cc1F
InChIKey: YGKIIKBZYWNHOG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.82, ALogP 4.28, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)Nc1ccccc1F
InChIKey: AGZGXFFVXGTAGS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 310.78, ALogP 4.52, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1
InChIKey: JYGIRNNTSYDSCV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.49, ALogP 2.79, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): CCc1nnc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)s1
InChIKey: DKELKMQNSSEVBM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.46, ALogP 4.21, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: NCJQKGAMIKLLJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.5, ALogP 3.28, HBA 6, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): CN1/C(=C\C(=O)c2cccnc2)Sc2ccccc21
InChIKey: GIPJCFAHAXFZET-OQLLNIDSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.34, ALogP 3.35, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CCC(c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)o1)N(C)C
InChIKey: HHKODPGQVZDKJM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.45, ALogP 2.86, HBA 9, HBD 1, PSA 110.18, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: JYNGOOSRWKANQM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.95, ALogP 3.65, HBA 7, HBD 2, PSA 119.39, QED 0.42
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ZJTSYYRVMQIOTN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.51, ALogP 2.97, HBA 7, HBD 2, PSA 96.13, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)cc1
InChIKey: MGZKOQQEWZCQOA-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.39, ALogP 3.24, HBA 5, HBD 2, PSA 97.49, QED 0.77
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)CCc4ccccn4)C3)ccc2c1
InChIKey: VPVJRVWCHZULAI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.49, ALogP 4.3, HBA 4, HBD 0, PSA 59.5, QED 0.58
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1
InChIKey: GNQXSGMBDVUTOI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.52, ALogP 3.98, HBA 6, HBD 1, PSA 78.25, QED 0.63
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: LBDLOHYNNFRLSD-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 496.38, ALogP 2.51, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1
InChIKey: TXIMJJFQPQZBJG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.48, ALogP 3.03, HBA 8, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WAUBPIYCKFHHSE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.79, ALogP 3.9, HBA 5, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): Cc1ccc2nc(O)c(CNC(C)(C)C)cc2c1
InChIKey: HOZUKIFSZBTIBO-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 244.34, ALogP 3.14, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): COc1cccc(-c2noc(-c3ccc(Br)o3)n2)c1
InChIKey: UNBQJKNRUZDGIP-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 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1F
InChIKey: WERYBLQJNJVGPJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 296.31, ALogP 3.59, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): COc1cccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)c1
InChIKey: LWJYCGCUKJOZSM-JCMHNJIXSA-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 369.42, ALogP 4.73, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): COc1ccc(C(C(C(=O)c2cccs2)N2CCOCC2)N2CCOCC2)cc1OC
InChIKey: AUNVLATUOFSGJT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 446.57, ALogP 2.72, HBA 8, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1
InChIKey: XXDAXGKPCUCYLG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCOc1cccc(-c2nnc3sc(COc4ccccc4)nn23)c1
InChIKey: JMRZHSPRCJICDL-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 352.42, ALogP 3.83, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)NN)c3ccccc3n2)c1
InChIKey: APXMTYYQEZNMLA-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 321.38, ALogP 3.29, HBA 4, HBD 2, PSA 77.24, QED 0.43
Compound (SMILES): COC(=O)/C=C(\C)NC(=O)c1ccccc1Cl
InChIKey: ATIAANMRWNEEQL-BQYQJAHWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.69, ALogP 2.15, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CN(C(=S)NC(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIKey: GLZUBTVQVDFHLM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.85, ALogP 3.62, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)n1
InChIKey: DESFKVDNHFKWMY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 18296 nM (pChEMBL 4.739999771118164)
Descriptors: MW 370.5, ALogP 4.74, HBA 3, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): COC(=O)c1scc2c(O)cc(C(F)(F)F)nc12
InChIKey: DFQIXQDYVCVGCQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.22, ALogP 2.81, HBA 5, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): COCCn1nnnc1CN(CCc1ccccc1)Cc1cc2ccc(C)cc2nc1O
InChIKey: DILNJUBBTOUFLB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.53, ALogP 3.13, HBA 8, HBD 1, PSA 89.19, QED 0.41
Compound (SMILES): CN=C(S)N=C(Nc1ccc(C)cc1)c1ccccc1
InChIKey: ZXOVWKOWNPZRJA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.4, ALogP 3.77, HBA 1, HBD 2, PSA 36.75, QED 0.49
Compound (SMILES): Cc1ccc2cc(CCNC(=O)Cc3cccs3)c(O)nc2c1
InChIKey: ZXKYUSAMQABWHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.42, ALogP 3.21, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(C(C)C)cc1
InChIKey: RHILRVWOEPWGFF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.41, ALogP 4.36, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): CC1CN(C)C(C)c2c1oc1ccc(N)cc21.O=C(O)/C=C/C(=O)O
InChIKey: JCHMIIDLAIEDAB-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 230.31, ALogP 3.12, HBA 3, HBD 1, PSA 42.4, QED 0.71
Compound (SMILES): COc1ccc(OC)c(Nc2nc(C3CC3)nc3c2nnn3Cc2ccccc2)c1
InChIKey: GEEHBSHCCPGWMN-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 402.46, ALogP 3.91, HBA 8, HBD 1, PSA 86.98, QED 0.5
Compound (SMILES): COC(=O)c1ccc(NC(=O)CNc2ccccc2)cc1
InChIKey: QRROGIIHIYVZOH-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 284.31, ALogP 2.52, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: UIOJEXKUHMUQHC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.44, ALogP 3.84, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCc2ccc(Cl)cc2)cc1
InChIKey: DSPWVCGIKQASHI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.86, ALogP 3.95, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): Cc1c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)oc2ccccc12
InChIKey: ATZFJFSDKLYBSV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 413.43, ALogP 1.88, HBA 9, HBD 1, PSA 126.53, QED 0.48
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)n1nnc2ccccc21
InChIKey: CYQKPQNCLCVFKT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.4, ALogP 3.97, HBA 6, HBD 0, PSA 65.6, QED 0.49
Compound (SMILES): Cc1ccc(NC2=NS(=O)(=O)c3cc(F)ccc3S2)cc1
InChIKey: DBLSKRQNGDNNNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.39, ALogP 3.4, HBA 4, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): CCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
InChIKey: WKSZIBZOOSVTRT-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify agonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 864 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 419.32, ALogP 4.49, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CCc1ccccc1Nc1nc(N)nc(CSCC(=O)c2cc(C)n(C)c2C)n1
InChIKey: DROCWLIKRIOXJZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.55, ALogP 3.83, HBA 8, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): Cc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCC3CCCO3)c(O)c2c1
InChIKey: FXJLWLDIEQRBNW-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 455.54, ALogP 2.98, HBA 6, HBD 2, PSA 108.83, QED 0.59
Compound (SMILES): O=C1N(CC(=O)N2CCc3ccccc32)CCN1Cc1ccc(Cl)cc1
InChIKey: MVGHZDGEOYWKBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.85, ALogP 3.17, HBA 2, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2
InChIKey: BOLXNUKGWDVNGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.32, ALogP 2.68, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CCSc1nnc(Nc2ccc(C)cc2)s1
InChIKey: OXVCEOSBVBUNKV-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 251.38, ALogP 3.7, HBA 5, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): CCn1c(=O)cc(C(F)(F)F)[nH]c1=S
InChIKey: PADFNIWMMUOKTB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.21, ALogP 1.94, HBA 3, HBD 1, PSA 37.79, QED 0.74
Compound (SMILES): COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: ZUHNSEPBGTTZQI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.36, ALogP 4.59, HBA 6, HBD 0, PSA 78.88, QED 0.38
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CSCCO)n1
InChIKey: ITNXGHDUSCXABR-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 347.47, ALogP 3.26, HBA 5, HBD 3, PSA 78.01, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIKey: RLWFTZZYRRWERH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.54, ALogP 2.09, HBA 7, HBD 2, PSA 121.88, QED 0.63
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIKey: CKPQQFHSOGQYLA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.45, ALogP 5.38, HBA 4, HBD 1, PSA 72.24, QED 0.36
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C#N)C1
InChIKey: HNCBLYGQFOIUEM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.35, ALogP 2.28, HBA 7, HBD 1, PSA 129.48, QED 0.66
Compound (SMILES): CCCCCNCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YBMQPRPNGHLDAJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.44, ALogP 4.68, HBA 3, HBD 3, PSA 70.23, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)C2c2ccccc2[N+](=O)[O-])cc1
InChIKey: SECHALKBMBKLAD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 474.47, ALogP 4.79, HBA 7, HBD 1, PSA 119.21, QED 0.28
Compound (SMILES): COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccco1
InChIKey: AJIYPQQWLOFUGX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 497.58, ALogP 3.26, HBA 8, HBD 3, PSA 153.78, QED 0.43
Compound (SMILES): CCN1CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: YJBPEKQUOSYKGV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 325.39, ALogP 0.49, HBA 5, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)nc2c1
InChIKey: XLACTZXXNUXZGQ-WJDWOHSUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.4, ALogP 6.65, HBA 5, HBD 1, PSA 104.84, QED 0.2
Compound (SMILES): CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1sccc1C#N)CS2
InChIKey: IAXAZVQDORVJKO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.44, ALogP 1.56, HBA 7, HBD 1, PSA 99.5, QED 0.81
Compound (SMILES): COc1ccc(C(=O)O)c(OC)n1
InChIKey: SDJQZCSCHUIITF-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 183.16, ALogP 0.8, HBA 4, HBD 1, PSA 68.65, QED 0.75
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)c1
InChIKey: SRYWJROJKBEVRZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 356.38, ALogP 2.27, HBA 7, HBD 0, PSA 82.62, QED 0.65
Compound (SMILES): Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIKey: GKHFASZRZGVHRT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 222.25, ALogP 0.59, HBA 5, HBD 2, PSA 84.43, QED 0.43
Compound (SMILES): CCc1cccc(CC)c1N=C([S-])/C(=C(\O)c1ccc(Cl)s1)[n+]1ccccc1
InChIKey: DLWHASPDCNHWPN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.01, ALogP 5.97, HBA 4, HBD 1, PSA 36.47, QED 0.17
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)cc1
InChIKey: NKPNQUGCYMLOHH-YBEGLDIGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.4, ALogP 3.49, HBA 6, HBD 2, PSA 80.15, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: LAPXHZKZQZQERG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.5, ALogP 2.99, HBA 7, HBD 1, PSA 103.4, QED 0.64
Compound (SMILES): c1ccc(Nc2cccc3c(Nc4ccccc4)cccc23)cc1
InChIKey: GEHFKQUFZVTGAM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.4, ALogP 6.33, HBA 2, HBD 2, PSA 24.06, QED 0.46
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIKey: HMNVCTLPNUWCPO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 272.31, ALogP 1.89, HBA 5, HBD 0, PSA 62.51, QED 0.62
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)Cc1nc(O)c2ccc(Cl)cc2n1
InChIKey: HRZBMEULQXMSLK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.86, ALogP 3.27, HBA 5, HBD 2, PSA 78.35, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)o1)N1CCCCC1
InChIKey: NKXFAOSUPLKINK-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 309.42, ALogP 2.9, HBA 6, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: WIQXSJOTUJIZEA-BVAGGSTKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 508.41, ALogP 5.19, HBA 4, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): CC(C)CC(C)c1cc(N)nc2nc3ccccc3n12
InChIKey: HIRJGPZTWUBXDB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.36, ALogP 3.61, HBA 4, HBD 1, PSA 56.21, QED 0.79
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N(C(=O)c1ccncc1)c1ccc(OC(=O)c2ccncc2)cc1
InChIKey: OBTSIEKAKVFLGE-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.5, ALogP 4.18, HBA 7, HBD 0, PSA 106.53, QED 0.29
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1C
InChIKey: BSWGGLPMVMCBNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.54, ALogP 4.13, HBA 5, HBD 1, PSA 89.54, QED 0.41
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)O)cc1OC
InChIKey: KTTOUJATAQWWHU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.45, ALogP 4.44, HBA 6, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIKey: WBPWPLWRYFZAIZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.48, ALogP 0.89, HBA 7, HBD 0, PSA 84.62, QED 0.57
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2)s1
InChIKey: DTVIKMRDPQVQIP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507.62, ALogP 3.05, HBA 9, HBD 3, PSA 131.54, QED 0.39
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N12
InChIKey: DGQQZQPSUBIULW-XITCCLNHSA-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 548.65, ALogP 6.05, HBA 2, HBD 2, PSA 72.2, QED 0.28
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)c1
InChIKey: SXDKGCMVRCIVQC-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 2.95, HBA 4, HBD 2, PSA 76.24, QED 0.64
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)CCC3)cccc1[N+](=O)[O-]
InChIKey: GJBYDVXDPYUIJU-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 296.33, ALogP 3.64, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CC1CN(c2ncnc3c2oc2ccccc23)CC(C)O1.Cl
InChIKey: NXCBBUFXQMOYLK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.33, ALogP 2.99, HBA 5, HBD 0, PSA 51.39, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: DUDSHDJCDJNBLF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.54, ALogP 3.5, HBA 6, HBD 2, PSA 86.9, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)cc1OC
InChIKey: QERGZMBIQRFOSO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.52, ALogP 3.55, HBA 6, HBD 1, PSA 94.84, QED 0.54
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: PODHLHNYVYWZLT-SFQUDFHCSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.35, ALogP 5.6, HBA 6, HBD 1, PSA 92.96, QED 0.29
Compound (SMILES): Cc1cc(N(C)Cc2ccccc2)nc(-c2ccccc2)n1
InChIKey: KVQUKSFPPRUDAF-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 289.38, ALogP 4.09, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1
InChIKey: UNZVMUFMYNIQFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.43, ALogP 4.43, HBA 6, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Cc1ccc(NNC(=O)c2ccno2)cc1C
InChIKey: GKVPEOCSGKCLDC-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 231.25, ALogP 2.05, HBA 4, HBD 2, PSA 67.16, QED 0.79
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c(C)c1
InChIKey: AOHSJEGIMQSRCM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.51, ALogP 3.96, HBA 9, HBD 0, PSA 91.63, QED 0.34
Compound (SMILES): CCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2O)cc1
InChIKey: GIPVMPWRQKFQJJ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 18141 nM (pChEMBL 4.739999771118164)
Descriptors: MW 416.53, ALogP 5.43, HBA 6, HBD 2, PSA 72.2, QED 0.44
Compound (SMILES): COc1cccc(C2NC(S)=NC(C)=C2C(=O)c2ccccc2)c1OC
InChIKey: ICHFLBAJSYHLDS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.46, ALogP 3.79, HBA 5, HBD 2, PSA 59.92, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccncc2)SC(=S)N1Cc1ccccc1
InChIKey: DTCONVUMFNKVFF-UVTDQMKNSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 30070 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.42, ALogP 3.48, HBA 4, HBD 0, PSA 33.2, QED 0.64