lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Br)cc2c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(-c3cccs3)nc12
InChIKey: BRBOIIKVYLIABY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 533.45, ALogP 6.08, HBA 6, HBD 1, PSA 68.92, QED 0.3
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccco1
InChIKey: YRAAFUYLFOKEGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.33, ALogP 2.18, HBA 5, HBD 2, PSA 72.73, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)no1
InChIKey: DWDCAXPWJWVJCS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.33, ALogP 1.39, HBA 5, HBD 2, PSA 104.54, QED 0.83
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: YXPYYNPBEMOSRE-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 325.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): Cc1cnc(NC(=O)c2cc3c(s2)CCCC3)s1
InChIKey: UQKRMIKKSKLTTE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.4, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC(C)(C)C(=O)C(Cc1ccccc1)n1cncn1
InChIKey: MVPFPUOLQPAJDC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.34, ALogP 2.68, HBA 4, HBD 0, PSA 47.78, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1c2c(nc3ccccc13)CCC2
InChIKey: QMWAGXRWBOGHCE-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 398.92, ALogP 5.12, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1
InChIKey: HECOGNUYKKKGGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.52, ALogP 4.05, HBA 7, HBD 1, PSA 80.99, QED 0.67
Compound (SMILES): COc1cc(-c2nc3sccn3c2Nc2c(C)cccc2C)ccc1O
InChIKey: SONCOXZXEVGMLE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.46, ALogP 5.14, HBA 6, HBD 2, PSA 58.79, QED 0.53
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C(=O)Nc3ccc(C)cc3)c3ccccc3)CC2)cc1
InChIKey: SYXGYPKLJGJUOI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 491.61, ALogP 3.88, HBA 5, HBD 1, PSA 86.79, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1ncc(Br)cc1Br)c1cncc(Br)c1
InChIKey: GHIUGSYUHMCPGR-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 494.99, ALogP 3.89, HBA 4, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)CC1
InChIKey: IPRNOUBDIPYTNV-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 457.55, ALogP 3.2, HBA 6, HBD 1, PSA 100.04, QED 0.69
Compound (SMILES): O=C(/C=C\c1ccco1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: BEZQTLICSGQQAI-KTKRTIGZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 4.02, HBA 4, HBD 1, PSA 72.45, QED 0.57
Compound (SMILES): CCCCCCCC/N=C(\N)c1ccc(C(=O)OCC2CCCCC2)cc1
InChIKey: ZBQNDZWYSICVFN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.55, ALogP 5.49, HBA 3, HBD 1, PSA 64.68, QED 0.24
Compound (SMILES): O=C1C2CCCCC2C(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: FNLAKIZMSZZQKL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.55, ALogP 4.35, HBA 6, HBD 1, PSA 95.79, QED 0.39
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(-n3cnc4cccnc43)cc2)cc1
InChIKey: ICTJOFZPQRANNG-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 342.4, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CNC(=O)O/N=C/C(C)(C)[S+](C)[O-]
InChIKey: BXPMAGSOWXBZHS-WEVVVXLNSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 206.27, ALogP 0.49, HBA 4, HBD 1, PSA 73.75, QED 0.32
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc([O-])n1Cc1ccccc1.[Na+]
InChIKey: FKBRBFUSDADDDS-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.45, ALogP 3.81, HBA 7, HBD 1, PSA 72.94, QED 0.51
Compound (SMILES): CC(NCc1cc(Br)ccc1OCC(=O)NCc1ccccc1)c1ccccc1.Cl
InChIKey: RSNHKXJRADKSLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.38, ALogP 5, HBA 3, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): COc1ccc(N=C(S)NCc2ccco2)c(OC)c1
InChIKey: JOKHEFGYMPDCEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 292.36, ALogP 3, HBA 4, HBD 2, PSA 55.99, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(C)n3nc(C)c4sc5ccccc5c4c3=O)CC2)cc1
InChIKey: ULJTYBXXFKJRIK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.58, ALogP 3.84, HBA 7, HBD 0, PSA 67.67, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1C
InChIKey: CACLSACREDIJKA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.39, ALogP 2.66, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CN(C)c1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: MVHTXZAUTOTWNR-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 274.33, ALogP 3.23, HBA 4, HBD 0, PSA 52.81, QED 0.72
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCC(C(=O)N3CCOCC3)CC2)c(F)c1
InChIKey: CCDLKIHOTXWSNA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 402.47, ALogP 2.3, HBA 5, HBD 1, PSA 70.69, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(S(C)(=O)=O)CC3)C2)cc1
InChIKey: ZSJBVMMZNOJJKP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.5, ALogP 2.36, HBA 4, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): N#Cc1cnn2c(NC3CCCC3)c(-c3ccc(Br)cc3)[nH]c12
InChIKey: QBHYVWSUMXTMRD-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 370.25, ALogP 4.32, HBA 4, HBD 2, PSA 68.91, QED 0.72
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccccc1C(=O)O
InChIKey: DDKXEQUBPVQPLV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.37, ALogP 3.3, HBA 5, HBD 3, PSA 117.72, QED 0.56
Compound (SMILES): CCCn1cnc2c(=O)oc3ccccc3c21
InChIKey: MAIPMUKCRMAMJS-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 228.25, ALogP 2.55, HBA 4, HBD 0, PSA 48.03, QED 0.63
Compound (SMILES): CCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N
InChIKey: OKYCGSKDMSTATQ-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 318.32, ALogP 3.33, HBA 5, HBD 0, PSA 62.98, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIKey: UARJWHWUHWWMGH-IZZDOVSWSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.35, ALogP 3.65, HBA 5, HBD 1, PSA 90.7, QED 0.47
Compound (SMILES): CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1
InChIKey: KUWVPNJGPAZDLQ-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 354.79, ALogP 3.2, HBA 5, HBD 0, PSA 89.75, QED 0.46
Compound (SMILES): O=C(NNC(=O)c1cnccn1)c1ccc(Cl)cc1
InChIKey: XMRUGQJFSZJSKG-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 276.68, ALogP 1.2, HBA 4, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): O=C(CCC(=O)c1cccs1)c1cccs1
InChIKey: QJGKCQWQNOPAMG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.34, ALogP 3.66, HBA 4, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCC(N2CCOCC2)CC1
InChIKey: GACCXSFXHHUJEO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.35, ALogP 1.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(C)c1ccc(NC(=O)NN2CCOCC2)cc1
InChIKey: ZPUUXAKRQYGJDK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.34, ALogP 2.18, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSC3=NCCS3)sc2c1
InChIKey: GTGJAMQDSUTRED-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.49, ALogP 3.47, HBA 7, HBD 1, PSA 63.58, QED 0.89
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)N3CCCCC3C)c(=O)oc12
InChIKey: KGDLZXFVHZJCBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 380.24, ALogP 3.58, HBA 4, HBD 0, PSA 59.75, QED 0.75
Compound (SMILES): Cc1cc(C)n2nc(/C(C#N)=C/c3ccccn3)c(C#N)c2n1
InChIKey: OERNWGOYNMZBQY-MDWZMJQESA-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 300.32, ALogP 2.68, HBA 6, HBD 0, PSA 90.66, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccccc2)cc1
InChIKey: FVLXZATUDWPYFX-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.42, ALogP 1.89, HBA 6, HBD 1, PSA 98.77, QED 0.71
Compound (SMILES): Cc1cc(C)c(CSc2nnc(C)n3c2cc2occc23)c(C)c1
InChIKey: BQUUMJPKNBMYSI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.45, ALogP 5, HBA 5, HBD 0, PSA 43.33, QED 0.49
Compound (SMILES): CCc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(C)cc1)S2(=O)=O
InChIKey: MZNMRPFLISZJMJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.68, ALogP 5.45, HBA 6, HBD 1, PSA 92.26, QED 0.25
Compound (SMILES): COc1ccc(-c2csc(Nc3cccnc3)n2)cc1
InChIKey: GEZZFOUNBKEIRG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1c(F)cccc1F
InChIKey: RIJRLNSWVUIBAX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.42, ALogP 2.8, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nc(C)c(CC(=O)c2ccc(Br)cc2)c(C)c1C#N
InChIKey: XHNFTZVYDDTXBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 522.47, ALogP 6.11, HBA 5, HBD 1, PSA 82.85, QED 0.3
Compound (SMILES): Cc1cc2ccccc2n1-c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)s1
InChIKey: UBEMDTMJHXHJHY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.59, ALogP 5.31, HBA 4, HBD 1, PSA 54.34, QED 0.43
Compound (SMILES): CSCc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIKey: DHRBJTARHFLZEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.38, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): CN1C(=O)C(O)(c2nnc(-c3ccccc3)o2)c2ccccc21
InChIKey: ZUFVINSECKEYQX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.31, ALogP 1.95, HBA 5, HBD 1, PSA 79.46, QED 0.78
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cc(-c3cccs3)[nH]n2)c1
InChIKey: OFJDIVDFVRFDOD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.47, ALogP 3.69, HBA 8, HBD 2, PSA 77.85, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)CCc2ccc(OC)cc2)c1
InChIKey: JPXGNGBSZZURLC-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 327.38, ALogP 3.36, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C2=O)cc1
InChIKey: KJRLODIKLNROKQ-CIAFOILYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.47, ALogP 3.47, HBA 6, HBD 3, PSA 146.01, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIKey: DNHDTNPQCBXEDD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.51, ALogP 4.44, HBA 4, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC
InChIKey: SFXCYQOWQYJZHG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 337.38, ALogP 3.2, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)NCCC(C)C)C1CCCCN1C2=O
InChIKey: RQPAWEAIIHOEIK-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.48, ALogP 2.96, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(N)n2)o1
InChIKey: QUQSGBPPVGQVIP-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 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): O=C1C=C(Nc2cccc3cccnc23)c2ccccc2C1=O
InChIKey: XMTFENPYHJQFJS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 300.32, ALogP 3.45, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): COc1ccc2nc(C(F)(F)Cl)c(C#N)c(N)c2c1
InChIKey: PZERQLCRFVOEJH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.67, ALogP 2.99, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): Cc1cc(C)n2nc(C(=O)OCCOc3ccc(Br)cc3)nc2n1
InChIKey: WHAYJYQHQQHNHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.23, ALogP 2.74, HBA 7, HBD 0, PSA 78.61, QED 0.49
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: PRMJGJOKFRJUJA-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 2718.68 nM (pChEMBL 5.570000171661377)
Descriptors: MW 529.59, ALogP 5.6, HBA 7, HBD 0, PSA 87.44, QED 0.26
Compound (SMILES): CSc1nc(C)nc(O)c1C#N
InChIKey: SSWJKGVCZRWCAF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 181.22, ALogP 1.08, HBA 5, HBD 1, PSA 69.8, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc3ccccc3nc2N2CCOCC2)cc1
InChIKey: MZEAJESBFNEPLP-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 304.39, ALogP 4.05, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C(C)(C)C)CCC2=O)cc1
InChIKey: KUOBJHKTSNZISM-UPVQGACJSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 452.66, ALogP 6.02, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChIKey: MINJAOUGXYRTEI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 552.58, ALogP 5.4, HBA 8, HBD 0, PSA 105.2, QED 0.17
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(-c3cccnc3)o2)c1)N1CCCCC1
InChIKey: OXXOKNMMPIJAAV-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 370.43, ALogP 2.97, HBA 6, HBD 0, PSA 89.19, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1
InChIKey: NGWJQCDRHNFCSY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.43, ALogP 3.63, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc2sccn2c1=O
InChIKey: DWMSHWYBUYTIFV-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 303.32, ALogP 1.83, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): CC(=O)Cc1nsc(Nc2ccc3c(c2)OCCO3)n1
InChIKey: ZAZMCEKFDOXOPX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.33, ALogP 2.18, HBA 7, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: LPSDBVFUKWUIJO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.51, ALogP 5.98, HBA 4, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1
InChIKey: MASVCBBIUQRUKL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.4, ALogP 6.33, HBA 4, HBD 0, PSA 52.06, QED 0.37
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2cnn(C)c2)CC1
InChIKey: XXKHXAVSFKYRHI-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 369.51, ALogP 3.59, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CSc1nc(N2CCOCC2)c2c3c(sc2n1)CCCC3
InChIKey: FVTBIZQPFAKVDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.47, ALogP 3.13, HBA 6, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): Cc1nnc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)s1
InChIKey: PSRMOLGWPSXUTN-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 733.46 nM (pChEMBL 6.130000114440918)
Descriptors: MW 340.32, ALogP 2.71, HBA 7, HBD 0, PSA 106.3, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4nc(-c5ccco5)c(-c5ccco5)nc4c3)CC2C)c1
InChIKey: HKZGIMGXVCFYFH-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 478.55, ALogP 5.81, HBA 6, HBD 0, PSA 75.61, QED 0.32
Compound (SMILES): O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)OCc1ccccc1
InChIKey: OWABXZDBNZGBHE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 3.48, HBA 6, HBD 1, PSA 80.76, QED 0.43
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Br)cc1Br
InChIKey: DELFMUOZZWTIJM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.12, ALogP 2.66, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Nc1c(-c2cccs2)cnn1-c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: ZIGIMICLZAQPOQ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.32, ALogP 5.61, HBA 6, HBD 1, PSA 56.73, QED 0.49
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO
InChIKey: ISIDFHKZRQTHEA-INNMJMHTSA-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 543.5, ALogP 4.54, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): COC(=O)c1cc(Sc2cccc(Cl)c2Cl)ccn1
InChIKey: QFVCVZNMGLAFNJ-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 314.19, ALogP 4.33, HBA 4, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cl.Fc1ccc(COc2ccc(Br)cc2CNCC2CCCO2)cc1
InChIKey: ZOPYCFYTRLCLSN-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.28, ALogP 4.44, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: YOWVQEWMYXGHIF-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 393.4, ALogP 2.33, HBA 7, HBD 1, PSA 91.68, QED 0.72
Compound (SMILES): CCc1cc2ccccc2nc1SCC(=O)Nc1cc(C)on1
InChIKey: AJQDJWPKSULOFO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 3.82, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): COCC(=O)N(Cc1cc2ccccc2nc1O)c1ccc(OC)cc1
InChIKey: UHYQCBTZXJLOGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.39, ALogP 3.13, HBA 5, HBD 1, PSA 71.89, QED 0.74
Compound (SMILES): C=CCc1c(C)nc2cc(-c3ccc(C)cc3)nn2c1O
InChIKey: PTNAGGCRWMDWDK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.34, ALogP 3.45, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: CRRNHRCQIVTIMC-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 406.51, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1
InChIKey: BXXSKXHMMCTSOW-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.91, ALogP 2.54, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIKey: JHCMWHKDVSATCE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.76, ALogP 3.82, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): O=C(CN1CCc2[nH]c3ccccc3c2C1)N1CCCCC1
InChIKey: MDORTNGEZRODLS-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 297.4, ALogP 2.54, HBA 2, HBD 1, PSA 39.34, QED 0.93
Compound (SMILES): c1ccc(Cn2nnc3c(NCC4CCCO4)ncnc32)cc1
InChIKey: DOBIBKUZFOEXFM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.36, ALogP 1.86, HBA 7, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2cccs2)c(C)c1
InChIKey: JLJNSMHAAKJHQC-BQYQJAHWSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.38, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1)OC
InChIKey: QSMCPLIESYDCMG-KGKMTQNHSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 428.53, ALogP 5.1, HBA 7, HBD 0, PSA 83.15, QED 0.23
Compound (SMILES): O=C(CN1CCOc2ccccc21)NC1CCN(Cc2ccccc2)CC1
InChIKey: LLWNZRRSXUZUSS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 2.67, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1
InChIKey: PGWZWDHGBCTCBR-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 338.46, ALogP 5.31, HBA 5, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): CN1C(=O)C2(Oc3ccccc3C3CC(c4ccccc4)=NN32)c2ccccc21
InChIKey: ZZDDZLUSSSJRHQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.44, ALogP 4.06, HBA 4, HBD 0, PSA 45.14, QED 0.64
Compound (SMILES): O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)NCc1ccccc1)OCc1ccccc1
InChIKey: RIIJQTXQLSQJRD-SMIHKQSGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.51, ALogP 4.61, HBA 3, HBD 2, PSA 67.43, QED 0.57