lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1ccnc1C(O)c1ccc(N(C)C)cc1
InChIKey: UKIFMJRUEMXRCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.33, ALogP 2.05, HBA 4, HBD 1, PSA 41.29, QED 0.9
Compound (SMILES): O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCC2)Nc1ccc(F)cc1
InChIKey: UUONPZUCWFVORJ-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 383.4, ALogP 3.51, HBA 3, HBD 1, PSA 61.77, QED 0.88
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
InChIKey: SRFXJTJKQWBUMX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1ccccc1-c1noc(CSc2nc(C)cc(O)n2)n1
InChIKey: DBPXRBFHYWSVHR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.37, ALogP 2.84, HBA 8, HBD 1, PSA 94.16, QED 0.56
Compound (SMILES): Cc1nn2c3ccccc3n(CCN3CCCCC3)c2nc1=O
InChIKey: RSANUMGXSMAYSU-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 311.39, ALogP 1.84, HBA 6, HBD 0, PSA 55.43, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: DJXBIRPOBRDUCM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.53, ALogP 3.1, HBA 7, HBD 0, PSA 89.67, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2NC(N)=O)cc1
InChIKey: BBGJWFDANCJNIM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.32, ALogP 1.8, HBA 4, HBD 3, PSA 106.58, QED 0.76
Compound (SMILES): CSc1ccc(CN(C)CC(=O)NCCc2ccccc2)cc1
InChIKey: XHKFQFHCVVIGDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.48, ALogP 3.2, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(-c3cccs3)o2)cc1
InChIKey: HBYSONFLFZUJJY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.47, ALogP 3.88, HBA 7, HBD 2, PSA 97.12, QED 0.62
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(F)cc3)n2)cc1OCC
InChIKey: RQPYZMSWRFHPFI-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 399.43, ALogP 2.59, HBA 7, HBD 1, PSA 91.16, QED 0.59
Compound (SMILES): CC(=O)Sc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: AGODQUDYVBFJJE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.47, ALogP 3.86, HBA 5, HBD 1, PSA 79.89, QED 0.7
Compound (SMILES): O=C(NC(NCc1cccnc1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIKey: PPJCNGZJSBMZKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.72, ALogP 4.45, HBA 3, HBD 2, PSA 54.02, QED 0.48
Compound (SMILES): COc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIKey: CPFWXLAIACPFPN-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 474.61, ALogP 3.1, HBA 7, HBD 2, PSA 110.28, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIKey: UCFQUSMOQDDXNG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.44, ALogP 2.55, HBA 5, HBD 2, PSA 89.43, QED 0.62
Compound (SMILES): CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(Br)cc1F
InChIKey: RQIBLKHFBYHQSE-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 438.3, ALogP 3.5, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): C=C(C)C1CC=C(CN2CCC(C(=O)OCC)CC2)CC1
InChIKey: XJQHJEAEPFCAEQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.44, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Cc1cc(C(=O)NP(=O)(N2CCOCC2)N2CCOCC2)c(C)n1-c1ccc(Br)cc1
InChIKey: RCJNSKARZLYZQB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 511.36, ALogP 3.36, HBA 5, HBD 1, PSA 76.04, QED 0.62
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1
InChIKey: NAOSSRDNYJRGKF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.42, ALogP 2.01, HBA 9, HBD 3, PSA 126.91, QED 0.47
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCOc2ccccc2)c1C
InChIKey: AQHRGSSOICFHCW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.41, ALogP 3.42, HBA 5, HBD 1, PSA 85.46, QED 0.42
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)Nc3ccccn3)c1=O)CCCC2
InChIKey: WIESOTPYSZENSS-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 327.38, ALogP 2.49, HBA 5, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BTHWZZOVOSUDBB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.42, ALogP 4.49, HBA 7, HBD 0, PSA 104.33, QED 0.19
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2ccccc2C(F)(F)F)C1
InChIKey: DNYWEYLVKVBVOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.41, ALogP 3.79, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)CC#N)n(-c2nc3ccccc3[nH]2)n1
InChIKey: SEIYTSURTBOSPO-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 280.29, ALogP 1.91, HBA 5, HBD 2, PSA 99.39, QED 0.76
Compound (SMILES): C[C@@H]1CC[C@H]2C(=O)N3[C@@H](CC[C@@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(Br)cc1
InChIKey: WFMZEOAASVEOPI-RTGXNSGSSA-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 560.33, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): COC(=O)C(CC(=O)c1ccc(Br)cc1)n1nc(C)cc1C
InChIKey: YKYDBGXSDLKLOK-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 365.23, ALogP 3.25, HBA 5, HBD 0, PSA 61.19, QED 0.6
Compound (SMILES): O=C(c1ccc(Br)cc1)C12CN3CN(CN(C3)C1)C2
InChIKey: RZNGQZQEZQFNMQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.21, ALogP 1.44, HBA 4, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)CC1
InChIKey: DMDFEKUTEXGTHZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 2.83, HBA 6, HBD 0, PSA 100.37, QED 0.69
Compound (SMILES): CCn1c(SCc2cccc(OC)c2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: FQOJENZNQSJVRH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.66, ALogP 5, HBA 7, HBD 1, PSA 86.11, QED 0.28
Compound (SMILES): COc1ccc(Cc2nc(C(=O)Nc3ccccc3)cs2)cc1
InChIKey: NWAXSOCVFBVESY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.41, ALogP 3.99, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIKey: VCVOBUNPUCUGSF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.42, ALogP 1.98, HBA 8, HBD 2, PSA 149.37, QED 0.42
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)Cn2c(=O)oc3ccccc32)c1C
InChIKey: GEMQWBBYPZCCHZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 3.1, HBA 6, HBD 0, PSA 66.37, QED 0.65
Compound (SMILES): O=c1cc(CN2CCN(c3ccccc3)CC2)c2cc(O)c(-c3ccccc3)cc2o1
InChIKey: LBLUAJDAIHVMDN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.49, ALogP 4.49, HBA 5, HBD 1, PSA 56.92, QED 0.5
Compound (SMILES): CCOc1nc(NC(=O)NC(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIKey: QAFJONJZNYPLBM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.38, ALogP 2.9, HBA 6, HBD 2, PSA 106.1, QED 0.72
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccs3)C(S)=NCc3ccco3)cc2c1
InChIKey: URSUSGRZDDJFDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.56, ALogP 5.39, HBA 5, HBD 2, PSA 61.86, QED 0.25
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: BTPKXAXXINVXQU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.15, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1Cc1nnc(-c2ccccc2Br)o1
InChIKey: RPGWLJKDFGRKMQ-AUWJEWJLSA-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 424.28, ALogP 2.98, HBA 7, HBD 0, PSA 85.53, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIKey: MGTUSCSBWRYSNB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.42, ALogP 4.45, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)sc2nc3c(cc12)C(=O)CCC3
InChIKey: IRDVCTIKJACDIY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.39, ALogP 2.92, HBA 6, HBD 2, PSA 98.22, QED 0.76
Compound (SMILES): CNC(S)=NNC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: BWNFLOFDBUIEQC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.35, ALogP 0.78, HBA 4, HBD 3, PSA 71.95, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)sc2CC(=O)O)cc1
InChIKey: WFBZZYNOMFNULR-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 310.38, ALogP 3.81, HBA 4, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): CC(CC(=O)O)n1nnc2ccccc21
InChIKey: FEKISXNJRGSDHP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 205.22, ALogP 1.47, HBA 4, HBD 1, PSA 68.01, QED 0.82
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(c1ccccc1)CC2
InChIKey: JHSJKHARWQCKKJ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.39, ALogP 4.36, HBA 4, HBD 0, PSA 44.33, QED 0.52
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccc(Br)c1)CCCC2
InChIKey: UPKVJEKYSCEUMK-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 360.25, ALogP 4.59, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCCC(Sc1nc(N)c(NC(=O)c2ccco2)c(O)n1)C(=O)O
InChIKey: CYAJKKWECKFQHL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.4, ALogP 2.35, HBA 8, HBD 4, PSA 151.57, QED 0.41
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCc2ccccc21
InChIKey: CLWBSQRNSZVASL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.5, ALogP 3.86, HBA 6, HBD 0, PSA 63.39, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1
InChIKey: YOIVLKBZTXOSAW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.8, ALogP 4.89, HBA 5, HBD 0, PSA 70.19, QED 0.37
Compound (SMILES): Cn1c(NCc2ccc(Cl)cc2)nc2ccccc21
InChIKey: DEVXAIXAWDECLD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.75, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1
InChIKey: GTNCRFAMGHPLJD-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 364.45, ALogP 4.06, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): Cc1nnc(SCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)s1
InChIKey: IKASRKNPWXWIAR-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 449.61, ALogP 5.36, HBA 7, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3ccc(OC)cc3)C2)cc1
InChIKey: NXZLPDDWTFXKCO-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 441.49, ALogP 4.04, HBA 6, HBD 0, PSA 71.44, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1ccncc1
InChIKey: KHJCYWJOPRBBFQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.66, ALogP 1.72, HBA 4, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): CC(C)CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(=O)O
InChIKey: PBTNVAYSJPRTLQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.45, ALogP 2.54, HBA 4, HBD 3, PSA 104.73, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: HVXSRGNYZIPUBU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 390.49, ALogP 2.56, HBA 6, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(Cl)c(Cl)c2)n1O
InChIKey: BVLIDGAETAXMEG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.14, ALogP 3.61, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c(C1OCCS1)nn2-c1ccccc1
InChIKey: KOIQELYDMNKNLV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 4.35, HBA 9, HBD 0, PSA 96.49, QED 0.23
Compound (SMILES): Cc1cc2cc(CCNC(=O)C(=O)c3c[nH]c4ccccc34)c(O)nc2cc1C
InChIKey: OFVNQGPCNVODLZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.44, ALogP 3.58, HBA 4, HBD 3, PSA 95.08, QED 0.36
Compound (SMILES): Cn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21
InChIKey: FKQLJFBWDKUXCR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.26, ALogP 3.4, HBA 5, HBD 1, PSA 80.09, QED 0.72
Compound (SMILES): CC1CCc2sc3nc(NCc4ccco4)n4ncnc4c3c2C1
InChIKey: SQMBFCXUMRMJDT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.42, ALogP 3.67, HBA 7, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: NQFMEKCHBQAPAY-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 285.3, ALogP 1.92, HBA 3, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C1CCS(=O)(=O)C1
InChIKey: DYJCGZPUUBOTGU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 520.63, ALogP 2.02, HBA 7, HBD 0, PSA 118.13, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIKey: WELWZKWCTUIBDE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.45, ALogP 2.7, HBA 5, HBD 1, PSA 109.62, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: FOZJOXKODJQGNI-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 380.47, ALogP 2.78, HBA 3, HBD 2, PSA 89.26, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2OC)CC1
InChIKey: ITDMCJHTXOKTTP-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 365.43, ALogP 1.81, HBA 6, HBD 1, PSA 80.34, QED 0.79
Compound (SMILES): O=C1c2ccccc2NC(c2cccs2)N1NS(=O)(=O)c1ccccc1
InChIKey: PVYZHEUTIULHJH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 385.47, ALogP 3.21, HBA 5, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc(NC(=O)C3CC3)cc2C#N)cc1
InChIKey: OFDQKXIWXDVRRQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.41, ALogP 3.38, HBA 3, HBD 1, PSA 75.95, QED 0.88
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)c(Cl)c1)c1cccs1
InChIKey: YHVSIGPSPCTZNC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.86, ALogP 4.97, HBA 4, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CCN1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1
InChIKey: HSPPVBFCIAQZTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.37, ALogP 0.49, HBA 7, HBD 2, PSA 124.89, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3sccc3C#N)CC2)cc1
InChIKey: BUQSVPMLIPXYCL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.45, ALogP 2.39, HBA 6, HBD 1, PSA 68.6, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIKey: RBCSOWKVUHDHSL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.5, ALogP 2.93, HBA 7, HBD 2, PSA 131.78, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: TWAXSNQMTXARTQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.35, ALogP 2.74, HBA 4, HBD 1, PSA 56.03, QED 0.81
Compound (SMILES): Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cccc1C(=O)O
InChIKey: HPTDUCQJQYJKGK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.38, ALogP 3.33, HBA 5, HBD 2, PSA 116.92, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC(=O)c1ccccn1)c1ccccc1[N+](=O)[O-]
InChIKey: JYLVZVJZHBAPNU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.43, ALogP 3.72, HBA 5, HBD 2, PSA 114.23, QED 0.48
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: PRTWIHVNEIBZOT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.57, ALogP 2.45, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CCCOc1ccccc1
InChIKey: HDIJKVCJWLUJLG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.4, ALogP 3.89, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: CFGUVIYINFHIQF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.45, ALogP 1.8, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: QXMQXKCZMWBIFK-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 467.39, ALogP 3.04, HBA 5, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): CCCCc1nnc(NC(=O)C2CCCO2)s1
InChIKey: WDKPHVLHTYPRCA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.34, ALogP 2, HBA 5, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c2)cc1Cl
InChIKey: ZLVCOPFHJMETEQ-ZDLGFXPLSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 490.99, ALogP 4.34, HBA 6, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: GXCFQNUEHPMLFI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 528.48, ALogP 6.58, HBA 7, HBD 4, PSA 177.77, QED 0.15
Compound (SMILES): O=C(c1cccc(Cl)c1)C1CCCN(Cc2ccc(N3CCNC3=O)cc2)C1
InChIKey: WMCFTIINIDNACI-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 397.91, ALogP 3.96, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCOc1cc2c(cc1OCC)-n1cccc1C(c1cc(OC)ccc1F)NC2.Cl
InChIKey: MIDSRKKFMVHNCB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.46, ALogP 4.62, HBA 5, HBD 1, PSA 44.65, QED 0.66
Compound (SMILES): CC(=O)OCc1c(F)c(F)c(-n2nc(C)cc2C)c(F)c1F
InChIKey: NYVJPYBXZIYQAM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 316.25, ALogP 3.11, HBA 4, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): CN(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: UKTMLBHOZGIKPY-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 340.43, ALogP 3.04, HBA 6, HBD 1, PSA 74.32, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2ccc(OC)c(OC)c2)cc1
InChIKey: HXTLDVTVEPVOQZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 479.54, ALogP 3.16, HBA 9, HBD 3, PSA 119.76, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccccn1
InChIKey: QTKPLCMARUSJFJ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 316.36, ALogP 2, HBA 6, HBD 0, PSA 68.73, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2cc3c(oc2=O)CCCC3=O)cc1
InChIKey: JCEBMQWAMLUFEX-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 297.31, ALogP 2.72, HBA 4, HBD 1, PSA 76.38, QED 0.92
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(O)c2)cc1OCC(N)=O
InChIKey: HVVHDOCHVAUINQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.81, ALogP 2.02, HBA 5, HBD 3, PSA 118.72, QED 0.72
Compound (SMILES): CCCCN(CC)CCCNC(=O)CC1Oc2ccccc2NC1=O
InChIKey: IYBVMICTDCGOGB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.46, ALogP 2.4, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CC(C)CCn1c(CCCO)nc2ccccc21
InChIKey: OCFQYHBILVZMKE-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 246.35, ALogP 3.01, HBA 3, HBD 1, PSA 38.05, QED 0.85
Compound (SMILES): Cc1cc(C)cc(NC(=S)NC(=O)C2CC2)c1
InChIKey: NVOYRZXIBNYOPS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.35, ALogP 2.53, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(=O)cc(N3CCN(C(=O)c4ccco4)CC3)[nH]c2=O)cc1
InChIKey: NKNFBNILPKUTPF-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 380.4, ALogP 1.39, HBA 6, HBD 1, PSA 91.55, QED 0.74
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1
InChIKey: OJAUAAIIUFKVTG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.33, ALogP 2.93, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): Cc1cc(Sc2nccn2C)ncc1[N+](=O)[O-]
InChIKey: XVJGOUNYBHECHL-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 250.28, ALogP 2.18, HBA 6, HBD 0, PSA 73.85, QED 0.62
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCCC1
InChIKey: ZERCNZOPJGMTHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.55, ALogP 2.09, HBA 6, HBD 1, PSA 102.01, QED 0.68