lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(S)=N2)cc1
InChIKey: UPNVCLGZCSJWTF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.45, ALogP 3.68, HBA 5, HBD 2, PSA 52.08, QED 0.8
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCN(C2CCCC2)C1
InChIKey: ZRLVGCJPINNMJD-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 315.46, ALogP 3.82, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2ccc(-n3cnnn3)cc2)o1
InChIKey: XNJVVZHHXRRLAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.28, ALogP 1.4, HBA 9, HBD 0, PSA 109.34, QED 0.65
Compound (SMILES): COc1ccc(C(N)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XWBMYSLAWCIYBM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 3.32, HBA 6, HBD 1, PSA 75.83, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: QGPBRHLQIPKQBE-CSKARUKUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.5, ALogP 2.68, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): C#CCn1cc(/C=C2\NC(=O)NC2=O)c2ccccc21
InChIKey: ABWWVCOQLCWCIQ-WQLSENKSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 265.27, ALogP 1.45, HBA 3, HBD 2, PSA 63.13, QED 0.49
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: DABXILQPUNXIPA-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 290.36, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)noc1N
InChIKey: YQXLNBUELUXLNO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 203.18, ALogP 1.93, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): CN(C)CCNC(=O)c1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIKey: QWPKOFHFHLFOCF-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 435.37, ALogP 3.23, HBA 4, HBD 1, PSA 54.34, QED 0.71
Compound (SMILES): CN1CCN(CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.Cl
InChIKey: HPKDZBFZBRVQLR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.56, ALogP 3.14, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2)CC1
InChIKey: LGMULVZWLGRMPF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.52, ALogP 3.27, HBA 5, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1S(N)(=O)=O
InChIKey: NOTJXHQOOIVICN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.42, ALogP 1.1, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: NBWMKXPHKQEXGM-QFIPXVFZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.01, ALogP 2.53, HBA 6, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCOc1ccc(N(C(C)C(=O)NC(C)CC)S(C)(=O)=O)cc1
InChIKey: QQGJATXDHYYTKK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 342.46, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CCC(NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(Br)cc1
InChIKey: FHADRNTXFVENET-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.28, ALogP 4.48, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: MOKVTKRDFRFAKU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.42, ALogP 4.33, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CSc1ncccc1C(=O)Nc1nc2ccc(F)cc2s1
InChIKey: ZVFBLGBDGQPBLB-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 319.39, ALogP 3.8, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(O)n2)no1
InChIKey: QVJSRSNIYWNWQJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.42, ALogP 2.04, HBA 9, HBD 4, PSA 156.26, QED 0.36
Compound (SMILES): CN(Cc1ccno1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1
InChIKey: QDAFGIJCGDKVDF-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 432.52, ALogP 2.66, HBA 5, HBD 1, PSA 78.68, QED 0.59
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(F)cc2)n1
InChIKey: SWYBCDWOHYZYQB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.47, ALogP 5.21, HBA 5, HBD 0, PSA 61.19, QED 0.41
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)no2)cn1
InChIKey: FBYHMGHQDAMWBQ-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 407.35, ALogP 3.79, HBA 6, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccsc1
InChIKey: DBELOFXNFQAFHY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.36, ALogP 3, HBA 6, HBD 0, PSA 65.49, QED 0.82
Compound (SMILES): Clc1ccccc1SCc1nc2ccccc2[nH]1
InChIKey: DTMQMEOJFOYGJG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.78, ALogP 4.51, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): O=C(CCCN1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: YNOKKGMRQZMPDA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.91, ALogP 4.2, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): COc1ccc(C2NC(S)=NC3=C2CCCC3=C2SCCS2)cc1
InChIKey: PXWKXGGIPRMMAL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.57, ALogP 4.75, HBA 5, HBD 2, PSA 33.62, QED 0.73
Compound (SMILES): COc1ccc(C2=NOC(C(=O)N(C)Cc3ccccc3)C2)cc1
InChIKey: LZFBWKVPXLHZPZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.38, ALogP 2.85, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: FGGQWLZWUMXYKA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.39, ALogP 2.14, HBA 8, HBD 1, PSA 86.47, QED 0.64
Compound (SMILES): O=C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
InChIKey: DUBCCGAQYVUYEU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.36, ALogP -0.45, HBA 12, HBD 8, PSA 227.58, QED 0.22
Compound (SMILES): C1=C(CCNC2=NCCCCC2)CCCC1
InChIKey: YMNIENAYMIMJBW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.36, ALogP 3.44, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21
InChIKey: MFDSDIBOIYEZDV-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 322.36, ALogP 3.37, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): c1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: MLLWUMPJUZXGQO-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 330.39, ALogP 2.92, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): Clc1ccc(-c2ncc3ccccn23)cc1
InChIKey: GVDFXXDMJXVNHB-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 228.68, ALogP 3.65, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: ZBCONQPPSGNGCK-NTEUORMPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.57, ALogP 3.92, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): CCCOP(=O)(OCCC)C1(Nc2ccc(C)cc2)CCCCC1
InChIKey: FZACXQZFKOSSKN-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 353.44, ALogP 6.11, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2CC(O)COc2ccccc2)n(C)c1=O
InChIKey: AKMRKGZXZGQFKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.45, ALogP 1.08, HBA 10, HBD 2, PSA 116.45, QED 0.43
Compound (SMILES): COc1ccccc1Oc1ncnc2c1cnn2-c1ccccc1
InChIKey: KKNNBYXFZKQGNI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.34, ALogP 3.62, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1-c1ccc(OC)cc1)C(=O)CC(c1ccc(OC)c(OC)c1)C2
InChIKey: XLEHMRMUGHKKKQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.5, ALogP 4.8, HBA 6, HBD 1, PSA 86.85, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)c1
InChIKey: VAUJUBZDJPZPPG-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 396.49, ALogP 5.19, HBA 5, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: PHOCIBLIEGQQMP-RMKNXTFCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.27, ALogP 5.08, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3onc(C(C)C)c3c2)c1
InChIKey: AJWBWJWPAPGOHN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.33, ALogP 3.29, HBA 6, HBD 1, PSA 85.45, QED 0.74
Compound (SMILES): O=C(CSc1c[nH]nn1)Nc1ccc(O)c(C(=O)O)c1
InChIKey: BCJLYFCDGPASIC-UHFFFAOYSA-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 294.29, ALogP 0.94, HBA 6, HBD 4, PSA 128.2, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccnc1
InChIKey: LUHBGDYRWHQERQ-GQCTYLIASA-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 268.27, ALogP 2.46, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3Cl)s2)cs1
InChIKey: CIHTXNPLVLHGHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.34, ALogP 5.25, HBA 6, HBD 0, PSA 56.26, QED 0.56
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccc(C)cc3)C2=O)c1
InChIKey: MRJUFPTYMKONJH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.42, ALogP 1.13, HBA 8, HBD 2, PSA 131.11, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)C2CCCCN2CC(=O)OCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIKey: QLAXSXVMBJRQCP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.49, ALogP 3.24, HBA 6, HBD 1, PSA 77.1, QED 0.67
Compound (SMILES): CN(C)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: YUTUCMVGEADRHU-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 298.34, ALogP 2.41, HBA 4, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): O=C(NCc1ccco1)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: VDZPVLMPGKUMBP-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 402.39, ALogP 2.77, HBA 4, HBD 1, PSA 79.62, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIKey: BMEBNMBANZRCJA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.58, ALogP 5.72, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): Cc1nc2scc(-c3ccccc3)c2c(=O)o1
InChIKey: JKYABVPVYWRLLP-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 243.29, ALogP 3.22, HBA 4, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OCC(=O)O
InChIKey: PEGMZBLBRSXZCB-AUWJEWJLSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.24, ALogP 4.92, HBA 4, HBD 1, PSA 79.55, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)CSCc2ccccc2)s1
InChIKey: HQTCUWYHYXGKLE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.39, ALogP 2.72, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: ALFWSWFNOGURCO-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.46, ALogP 2.43, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NCc3ccccc3)n2)cc1
InChIKey: DWZZQUVZHPPEAZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.42, ALogP 4.38, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CN(NC(=O)Nc1ccc(Cl)cc1)c1c(Cl)c(Cl)nn1C
InChIKey: VTSPZHIGTSPYEH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.62, ALogP 3.55, HBA 4, HBD 2, PSA 62.19, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2SC(c2ccccc2)C1O
InChIKey: ZUOHMTWRFCETKE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.34, ALogP 2.83, HBA 3, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCSc1ccccc1C(=O)NCc1ccc(OC)cc1
InChIKey: FNCBQUCWZWXMER-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.41, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1OC
InChIKey: CWQQVXTWMLNPJH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.56, ALogP 3.25, HBA 7, HBD 1, PSA 107.73, QED 0.48
Compound (SMILES): CNCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.Cl
InChIKey: SSNAHINTFRTBHM-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  105.3 nM (pChEMBL 6.978000164031982)
Descriptors: MW 336.75, ALogP 1.62, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1ccc(Br)cc1
InChIKey: FOCFCSIKHRBERI-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 459.41, ALogP 2.13, HBA 4, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIKey: SJTAVCADXGCQFY-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 325.29, ALogP 2.67, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): C=CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12
InChIKey: CPZOKMPWYUJRDO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.21, ALogP 3.46, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Br)c1
InChIKey: HCQWEAKUEYTKEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.37, ALogP 3.01, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: HHLDCIKMGSVNKQ-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 362.41, ALogP 2.02, HBA 5, HBD 2, PSA 95.94, QED 0.84
Compound (SMILES): S=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: PFCHWDOIBQXOGL-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 336.46, ALogP 3.7, HBA 3, HBD 0, PSA 17.4, QED 0.68
Compound (SMILES): CCC1CCCCN1C(=O)c1sc2nc(C)nc(N(CC)CC)c2c1C
InChIKey: SDDORHNSQLHCLA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.55, ALogP 4.56, HBA 5, HBD 0, PSA 49.33, QED 0.77
Compound (SMILES): CCOC(=O)c1c[nH]nc1N=C(S)Nc1ccc(OC)cc1
InChIKey: UGIWPJOWXGBXGH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.37, ALogP 2.62, HBA 5, HBD 3, PSA 88.6, QED 0.34
Compound (SMILES): COCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: CNZWBDIOQLKZTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.91, ALogP 3.29, HBA 6, HBD 0, PSA 75.63, QED 0.57
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(CCC(=O)O)C(=O)O
InChIKey: VYJCGQYAJMWQDC-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 389.36, ALogP 2.07, HBA 6, HBD 3, PSA 135.3, QED 0.65
Compound (SMILES): CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: CVVMHNOSPMPOLA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.72, ALogP 5.84, HBA 7, HBD 1, PSA 64.11, QED 0.23
Compound (SMILES): CCN(CC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1
InChIKey: VJLGUUXDMMFQHN-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 459.61, ALogP 3.52, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)c1
InChIKey: MTWBMDLHIZKSNB-PFONDFGASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.52, ALogP 4.81, HBA 5, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIKey: AGWLIFWXFLPKGZ-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 363.44, ALogP 1.61, HBA 6, HBD 2, PSA 85.35, QED 0.76
Compound (SMILES): CCn1c(COc2c(C)cccc2C)nnc1SCc1nc(O)c2ccccc2n1
InChIKey: AJJKJHUWMGNZCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 4.43, HBA 8, HBD 1, PSA 85.95, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N
InChIKey: VRFHCHAICCTYJO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.39, ALogP 2.27, HBA 8, HBD 2, PSA 113.52, QED 0.7
Compound (SMILES): O=c1cc(CN2CCOCC2)c2c(ccc3ccccc32)o1
InChIKey: MHWXCDHHISXDKG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.54
Compound (SMILES): COc1ccc(NC(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1
InChIKey: JPGMGZAZRXELLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.46, ALogP 4, HBA 6, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: ZZGZNHZBKCOKMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.59, ALogP 4.78, HBA 6, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): COC(=O)CCSCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: ICCGLYPTZKXYNX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.52, ALogP 0.95, HBA 8, HBD 1, PSA 111.24, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)c2cccnc2)s1
InChIKey: FJZMJTXABOLXCG-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 234.28, ALogP 1.75, HBA 5, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2cccc(C)c2)c(C)cc1C
InChIKey: HJONVOJMEHDSQM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.43, ALogP 3.37, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc2c(c1)OCO2
InChIKey: NTZOIFWCGFJZAO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.35, ALogP 3.27, HBA 6, HBD 0, PSA 74.97, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1
InChIKey: AKSPAGGQQDAQEH-FNORWQNLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.32, ALogP 2.73, HBA 5, HBD 0, PSA 85.82, QED 0.49
Compound (SMILES): Cc1cc2c(OCC(O)CN3CCCCC3)cccc2[nH]1
InChIKey: ABRVRWMUZLYYHR-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 288.39, ALogP 2.7, HBA 3, HBD 2, PSA 48.49, QED 0.89
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C[S+]([O-])Cc2ccccc2Cl)o1
InChIKey: AEQAFECRPSLPFG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.88, ALogP 4.05, HBA 3, HBD 1, PSA 65.3, QED 0.79
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: LHHSKXWNYCCFER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.73, ALogP 3.52, HBA 7, HBD 1, PSA 111.43, QED 0.46
Compound (SMILES): Cc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1
InChIKey: QCENJIAYKQQEPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.57, ALogP 5.27, HBA 5, HBD 0, PSA 39.92, QED 0.57
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nnc(C)s1
InChIKey: HGQDPCPTHBOGSV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.51, ALogP 2.51, HBA 9, HBD 2, PSA 114.69, QED 0.52
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)O)cc1
InChIKey: LTWRZOGKHUBBHG-OZNFINNBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 4.28, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): COC(=O)c1cncn1C(C)c1ccccc1.Cl
InChIKey: NZEDTZKNEKPBGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 230.27, ALogP 2.28, HBA 4, HBD 0, PSA 44.12, QED 0.76
Compound (SMILES): Cc1cc2c(cc1C)NC(c1ccccn1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: YBOCYKXDJUXDCE-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 347.46, ALogP 5.57, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): COCCNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIKey: BZRDSEVYTRVEMP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 376.48, ALogP 2.49, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NC2CCCC2)cc1)N1CCCC1
InChIKey: NLJKWSXRRUEOIQ-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 353.51, ALogP 2.7, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1ccc(/C=C/C2=NN(Cc3ccc(Cl)c(Cl)c3)C(=O)CC2)cc1
InChIKey: NMTITZDQZJDQCM-SOFGYWHQSA-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 373.28, ALogP 5.49, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(Cc2ccc(OC)cc2F)CC1
InChIKey: QMOMYIRVYSPAKB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92451 nM (pChEMBL 4.033999919891357)
Descriptors: MW 393.5, ALogP 3.94, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12
InChIKey: JQNIOHXWIFDTPH-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 464.52, ALogP 3.2, HBA 7, HBD 0, PSA 81.45, QED 0.5