lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2[nH]cnc2c1
InChIKey: PXVKXWBCLOCMCI-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 305.26, ALogP 3.83, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: PCWYAVXZNGUMSB-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 329.44, ALogP 2.98, HBA 5, HBD 0, PSA 58.38, QED 0.85
Compound (SMILES): CC(C)COC(=O)c1nnsc1NC(=O)Nc1ccccc1
InChIKey: MDXQCFYAKGRJOT-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 320.37, ALogP 2.99, HBA 6, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): CC(=O)Nc1nonc1NC(=O)CSC1=NCCS1
InChIKey: JXTZLEFNOQOEEE-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.35, ALogP 0.8, HBA 8, HBD 2, PSA 109.48, QED 0.85
Compound (SMILES): N#Cc1ccc(OCC(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1
InChIKey: VGKOUKTXYCPKHI-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 413.48, ALogP 3.44, HBA 6, HBD 2, PSA 108.29, QED 0.62
Compound (SMILES): O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccco1
InChIKey: BAZJRMHZHTWXNL-VOTSOKGWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.3, ALogP 2.06, HBA 6, HBD 1, PSA 111.68, QED 0.36
Compound (SMILES): COc1ccc(C2=CC(c3cc(OC)c(OC)c(OC)c3)NC(S)=N2)cc1
InChIKey: SZMLYLQLFSCUBU-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 386.47, ALogP 3.69, HBA 6, HBD 2, PSA 61.31, QED 0.74
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N=C(N)NCCc2ccccc2OC)c1
InChIKey: RSTWXTBPPXOKEJ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 393.47, ALogP 1.55, HBA 5, HBD 2, PSA 112.24, QED 0.52
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=Nc1ccccc1C(=O)O
InChIKey: QLPGFQXQBRVVFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 4.94, HBA 4, HBD 2, PSA 82.25, QED 0.78
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: VHEKBKZVGIIXOM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.35, ALogP 3.36, HBA 3, HBD 2, PSA 88.03, QED 0.56
Compound (SMILES): Nc1cccn2c(-c3ccc(Cl)c(Cl)c3)cnc12
InChIKey: YKPNFHOHVDXVLE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.14, ALogP 3.89, HBA 3, HBD 1, PSA 43.32, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: JVLXURDMZVFZPN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.79, ALogP 3.62, HBA 5, HBD 0, PSA 76.3, QED 0.64
Compound (SMILES): Cc1nc(N2CCOCC2)nc2c1CCCC2
InChIKey: HKOTVCZTGRULLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.31, ALogP 1.5, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)o1
InChIKey: RWPXEBSLWOKVJL-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 398.87, ALogP 3.02, HBA 7, HBD 2, PSA 106.35, QED 0.72
Compound (SMILES): CCCCN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N
InChIKey: IYQITTVEGOFIOT-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 282.35, ALogP 2.1, HBA 6, HBD 1, PSA 113.52, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1OC
InChIKey: LJFXQLUMOSJLJJ-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 338.41, ALogP 4.15, HBA 3, HBD 2, PSA 63.35, QED 0.68
Compound (SMILES): COCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: TUNBOPUGZIAFJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.45, ALogP 3.01, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1
InChIKey: LZSQGYVMNGUVFA-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 359.17, ALogP 4.17, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): OCC1(Cc2ccccc2)CCCN(Cc2ccc(-c3ccco3)cc2)C1
InChIKey: DVCFVXGCZULIGM-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 361.49, ALogP 4.76, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): COc1cc(C2c3sc(O)nc3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1O
InChIKey: LQRXVRDYPFEJOP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.53, ALogP 3.67, HBA 8, HBD 2, PSA 99.96, QED 0.58
Compound (SMILES): COc1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccc(OC)c(OC)c2)cc1
InChIKey: JEKLGJJCPAPKHO-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 530.58, ALogP 6.18, HBA 8, HBD 0, PSA 80, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C
InChIKey: WMWZSZPYWGHUNN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.52, ALogP 1.83, HBA 6, HBD 1, PSA 102.01, QED 0.76
Compound (SMILES): CC1CCc2c(sc3c2C2=NS(=O)(=O)CCN2C=N3)C1
InChIKey: KANYLSVHQLJLHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.42, ALogP 1.94, HBA 5, HBD 0, PSA 62.1, QED 0.74
Compound (SMILES): O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccccc1
InChIKey: WHTFNHGLJQKZLG-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 409.46, ALogP 4.63, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): COc1cc(CN(C)Cc2cc(=O)n3ccsc3n2)ccc1OC(F)F
InChIKey: ICVMFCNNKOBLER-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 381.4, ALogP 3, HBA 7, HBD 0, PSA 56.07, QED 0.63
Compound (SMILES): Cc1cc2cccc(C)c2nc1SCC(=O)N(C)c1nc(-c2ccccc2)cs1
InChIKey: RYNPZCQQGBGWHO-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.58, ALogP 5.73, HBA 5, HBD 0, PSA 46.09, QED 0.39
Compound (SMILES): CSc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)c1
InChIKey: LSRYSLNMRPPAMR-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 393.58, ALogP 5.51, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): Cl.c1coc(Cn2nnnc2CN2CCN(C3CCCC3)CC2)c1
InChIKey: WJOLYNPEYCWJAP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.41, ALogP 1.37, HBA 7, HBD 0, PSA 63.22, QED 0.83
Compound (SMILES): COc1ccc(Cc2c(Cl)ncnc2Cl)cc1
InChIKey: XNMPLWCKNIJJCB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.13, ALogP 3.38, HBA 3, HBD 0, PSA 35.01, QED 0.8
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: YQVXIZKDSRAPOD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 461.32, ALogP 4.44, HBA 5, HBD 1, PSA 93.83, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: CEWAAGVHFMHCPE-RUDMXATFSA-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 355.37, ALogP 3.1, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): COCCn1nnnc1CN1CCC(Cc2ccccc2)CC1.Cl
InChIKey: XIBDRUGAYSNDSV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.42, ALogP 1.77, HBA 6, HBD 0, PSA 56.07, QED 0.78
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCOCC2)c2c3ccccc3n(C)c2c1=O
InChIKey: SDFOAZKSFMKURE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.45, ALogP 2.62, HBA 5, HBD 0, PSA 56.47, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)NC1CCCCC1
InChIKey: IGPCWDRDAGLIPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.18, ALogP 2.65, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1cc2c(cc1C)N(CC(=O)N1CCCC1)C(=O)CC(c1ccccc1)=N2
InChIKey: ARZQAIDEAJTKDX-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 375.47, ALogP 3.78, HBA 3, HBD 0, PSA 52.98, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCc4ccccc4C3)o2)cc1
InChIKey: RBSYAGFGZNAWCQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.58, ALogP 3.44, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): Cc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: KRSGVMPSRKQPQU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.39, ALogP 0.22, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIKey: GVQREZSJEMTPAU-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 291.46, ALogP 2.97, HBA 2, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(C)o1
InChIKey: ZWZZIYSQGXWCHM-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 431.56, ALogP 3.97, HBA 7, HBD 1, PSA 86.88, QED 0.6
Compound (SMILES): Cc1c(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cccc1[N+](=O)[O-]
InChIKey: GGQGVHZPIZEBLQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.4, ALogP 2.55, HBA 5, HBD 1, PSA 109.62, QED 0.65
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl
InChIKey: PJHJOVBRVDVIFB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.86, ALogP 4.42, HBA 6, HBD 1, PSA 93.92, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(-c2ccccc2)n1
InChIKey: NDRVVEWGIDWCEB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.32, ALogP 3.25, HBA 7, HBD 1, PSA 133.2, QED 0.54
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: IGCAJRSSHQTDQO-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 428.56, ALogP 3.4, HBA 5, HBD 2, PSA 93.09, QED 0.74
Compound (SMILES): Cc1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)n1
InChIKey: KUOYAQILNGLIRE-QUMQEAAQSA-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 298.39, ALogP 5.13, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1
InChIKey: IRIZOPHLYJUKDA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.51, ALogP 2.38, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): O=S1(=O)c2ccccc2N=NN1Cc1cc(Cl)cc(Cl)c1
InChIKey: YFHQSOONYZEOJS-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 342.21, ALogP 4.2, HBA 4, HBD 0, PSA 62.1, QED 0.82
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)oc2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIKey: KRCRKMZUKWIKGR-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 464.38, ALogP 5.43, HBA 6, HBD 1, PSA 62.91, QED 0.37
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C)s3)n2-c2ccccc2)cc1OC
InChIKey: CCSJMZOMOANSGV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 4.45, HBA 9, HBD 1, PSA 91.16, QED 0.38
Compound (SMILES): CC(c1nnc(SCC(=O)Nc2cccnc2Cl)n1-c1ccccc1)N(C)C
InChIKey: QWODJSOHOJVUOI-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 416.94, ALogP 3.67, HBA 7, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): Cc1ccccc1N=C(S)Nc1ccccc1
InChIKey: JMMWMCXMSYXCNN-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 242.35, ALogP 4.02, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccc3ccccc3c2)N1Cc1ccccc1
InChIKey: XMAWSJPZUBLDAT-IYCLCUOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.56, ALogP 6.9, HBA 1, HBD 0, PSA 20.31, QED 0.32
Compound (SMILES): COc1cc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1S(=O)(=O)NC1CCCC1
InChIKey: AQCOBUIVDZLWEP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 535.71, ALogP 4.09, HBA 7, HBD 1, PSA 105.67, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3cccnc3)o2)cc1C
InChIKey: NUKZLMZFUPQZTE-ODLFYWEKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.49, ALogP 2.77, HBA 6, HBD 3, PSA 137.12, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1)N1CCOCC1
InChIKey: UFUMTODVNFEMMK-RMKNXTFCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.83, ALogP 3.93, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc2c1CCCC2
InChIKey: URKJSKVDJFPMFH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.42, ALogP 2.31, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2nnc3c(cnn3-c3ccccc3)c2=O)C1
InChIKey: AEHVJVIRNCONHU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.49, ALogP 2.98, HBA 8, HBD 0, PSA 91.9, QED 0.6
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIKey: ULWGOENHUPTLHK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.5, ALogP 3.85, HBA 8, HBD 1, PSA 91.68, QED 0.34
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1cccnc1
InChIKey: WHZDGAFVJYPQNM-CMDGGOBGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.29, ALogP 2.74, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Cc1cc(O)n2nc(-c3ccco3)nc2n1
InChIKey: SYIFOVZUPFXOCG-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 216.2, ALogP 1.4, HBA 6, HBD 1, PSA 76.45, QED 0.66
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)cc1
InChIKey: DLOHWMLYAYFFKK-UVTDQMKNSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.27, ALogP 2.74, HBA 4, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NCc1cccc(OC)c1OC
InChIKey: LFLKZNKGJNABER-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.36, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1c(Nc2ccccc2C)sc(C(=O)Nc2cccc(Cl)c2)c1N
InChIKey: RGMBRQQTDUXHPX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 507.02, ALogP 6.55, HBA 6, HBD 4, PSA 105.48, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIKey: KIYFNBKONQMDDJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.19, ALogP 3.1, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCCC2)(C(F)(F)F)C(F)(F)F
InChIKey: MICJVFDFUHGVSP-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.39, ALogP 4.17, HBA 5, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(C2(c3ccc(NC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
InChIKey: SPVXHQVUVWGOPE-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  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 399.45, ALogP 3.89, HBA 3, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c(C)n1C
InChIKey: YHVQQQWCCMOXII-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.34, ALogP 2.56, HBA 5, HBD 1, PSA 76.98, QED 0.59
Compound (SMILES): O=C(NC(=S)NCCc1ccccn1)c1ccco1
InChIKey: YPXZJSXSTZYGAV-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 275.33, ALogP 1.52, HBA 4, HBD 2, PSA 67.16, QED 0.83
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1
InChIKey: ZIMVFHAJJBGCTE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.56, ALogP 3.57, HBA 5, HBD 1, PSA 75.44, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1
InChIKey: KXYHSWVNVDYDNH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.52, ALogP 4.15, HBA 7, HBD 1, PSA 80.64, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccccc2)cc1
InChIKey: YZNIEPPREAUHLD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.49, ALogP 2.72, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: QZMYCTFGXQAUDS-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 398.37, ALogP 1.73, HBA 7, HBD 1, PSA 111.24, QED 0.58
Compound (SMILES): O=C(C1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCn2c1nc1ccccc12
InChIKey: QNEZKPVRJPTWRI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  9680 nM (pChEMBL 5.013999938964844)
Descriptors: MW 447.52, ALogP 2.78, HBA 6, HBD 0, PSA 88.4, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCC1
InChIKey: IQGYVUBRCDAZPK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.45, ALogP 2.76, HBA 5, HBD 0, PSA 68.09, QED 0.56
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12
InChIKey: VOURJZUOTXNCLL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 4.05, HBA 5, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): Oc1c2cnnc-2nc(SCc2ccccc2F)n1-c1ccc(Br)cc1
InChIKey: SMEQVOAIGMUQQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.29, ALogP 4.67, HBA 6, HBD 1, PSA 63.83, QED 0.38
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)COc2c(C)cccc2C)n1
InChIKey: ZTELUUOLOBJBTL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.42, ALogP 2.88, HBA 6, HBD 1, PSA 77.52, QED 0.78
Compound (SMILES): O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: PJBUNGKYGVSJMP-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 395.44, ALogP 2.79, HBA 5, HBD 2, PSA 99.6, QED 0.71
Compound (SMILES): O=C(CCc1nnc(-c2ccsc2)o1)NCc1ccccc1OC(F)(F)F
InChIKey: GEEIAIUMYCUASU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.38, ALogP 3.95, HBA 6, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): CCCCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: SCYCBLSAQGJWEG-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 348.41, ALogP 3.63, HBA 6, HBD 1, PSA 113.68, QED 0.89
Compound (SMILES): CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(C(=O)OC)cc3)cc2NC1=O
InChIKey: LKJNNLYCLJCNDY-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 462.55, ALogP 3.1, HBA 7, HBD 2, PSA 118.64, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: QLBZWNIWZRCLKC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.83, ALogP 4.45, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(NCCNc1cc(Cl)ccc1[N+](=O)[O-])c1ccco1
InChIKey: BSZNGSAPJQOMID-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 309.71, ALogP 2.68, HBA 5, HBD 2, PSA 97.41, QED 0.49
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1.Cl
InChIKey: JJKFVVHPSFTJPA-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 524.67, ALogP 3.62, HBA 6, HBD 2, PSA 112.81, QED 0.51
Compound (SMILES): CC(=O)c1cccc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)c1
InChIKey: TWTXHJRWPVVZDC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.5, ALogP 4.1, HBA 4, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cc(OC)ccc2OC)cc1
InChIKey: MSWFSMGEZVGEBQ-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 449.46, ALogP 4.08, HBA 7, HBD 1, PSA 98.44, QED 0.52
Compound (SMILES): Cc1nn2c(N3CCOCC3)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: LYYVZBFRIMYVES-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.45, ALogP 3.42, HBA 5, HBD 0, PSA 42.66, QED 0.71
Compound (SMILES): CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(COCC(=O)O)oc2cc1O
InChIKey: QICRAZJGPNUXLJ-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 425.46, ALogP 4.33, HBA 7, HBD 2, PSA 109.86, QED 0.45
Compound (SMILES): Cc1cc(C)nc(NC(=NC(=O)C(C)(C)C)NCCc2c[nH]c3ccccc23)n1
InChIKey: OOXFPKSUOVNIET-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 392.51, ALogP 3.75, HBA 3, HBD 3, PSA 95.06, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1ccc(F)cc1
InChIKey: RQJUZWRDCVBOMH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.26, ALogP 3.56, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2ncc(Cl)cn2)cc1
InChIKey: FDKAZDCKFFARNA-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 262.74, ALogP 3.98, HBA 3, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccccc1Br
InChIKey: IMZGCDAIALAIRY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 396.24, ALogP 4.92, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): O=C1NC[C@H](Cc2ccc(O)cc2)N(CCc2cccc3ccccc23)C1=O
InChIKey: JDNSDTOPXLFFFM-IBGZPJMESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 2.66, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2oc(SC3CCOC3=O)nc2c1
InChIKey: LMMZEUQYDDWGHJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.47, ALogP 3.04, HBA 8, HBD 1, PSA 107.73, QED 0.61
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)CC(C)C)C(Cl)(Cl)Cl
InChIKey: IGTTWYCPRMGAID-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.63, ALogP 4.11, HBA 4, HBD 1, PSA 64.63, QED 0.52