lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: KFSUFQHJPJKWHD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.8, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVJGENXTVNFROS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.37, ALogP 1.23, HBA 6, HBD 2, PSA 101.34, QED 0.49
Compound (SMILES): CCCN(CCC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIKey: XIFJJEKVRHAMLU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.6, ALogP 3.99, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1
InChIKey: FSEUCZSIOZMMNV-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.54, ALogP 3.94, HBA 5, HBD 2, PSA 75.6, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)NC(=O)C1COc2ccccc2O1
InChIKey: QNWDOASFBWYEBD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.37, ALogP 1.9, HBA 9, HBD 1, PSA 116.69, QED 0.66
Compound (SMILES): COCCN(CCOC)Cc1cc(=O)oc2cc3c(cc12)CCC3
InChIKey: AKNBMTLPQVUEPW-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 331.41, ALogP 2.38, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): COc1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1
InChIKey: QNWITCFETJUORD-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 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.24, ALogP 2.65, HBA 7, HBD 1, PSA 120.43, QED 0.66
Compound (SMILES): COc1ccc(-c2oc(NC(C)=O)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: HEYMAWOJWMPZLF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.39, ALogP 4.46, HBA 5, HBD 1, PSA 84.49, QED 0.72
Compound (SMILES): CCCCN(CCCC)C(=S)NC(=O)c1ccccc1Cl
InChIKey: AGLADURCNYKALU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.89, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1
InChIKey: XBHJAHLNBMXZEM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.61, ALogP 3.71, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1C
InChIKey: PJNKDCGBXGFGEV-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 265.32, ALogP 3.43, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(-c3nnn(CC(C)=O)n3)cc2)cc1
InChIKey: ZEKSMZPKSPCBAL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.34, ALogP 2.6, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): O=C(Oc1ccccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: VBDJWFHYCVMPSW-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 362.77, ALogP 3.3, HBA 6, HBD 0, PSA 81.91, QED 0.36
Compound (SMILES): O=C(COc1ccccc1)NNc1nc2ccccc2s1
InChIKey: IXSUFVHXYAESQE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.36, ALogP 2.82, HBA 5, HBD 2, PSA 63.25, QED 0.71
Compound (SMILES): Cc1cccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)c1
InChIKey: LPJFPKOKZZHARA-KGENOOAVSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18377 nM (pChEMBL 4.739999771118164)
Descriptors: MW 407.54, ALogP 3.91, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccco1
InChIKey: RHSPLMWLJIKLAH-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 352.41, ALogP 1.53, HBA 5, HBD 1, PSA 88.85, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1
InChIKey: PNZPFZJHVCAYFI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.45, ALogP 2.01, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(C)N1CCC(=NNC(=O)c2ccc(Br)o2)CC1
InChIKey: PBRGNNWWKOOVJF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.21, ALogP 2.63, HBA 4, HBD 1, PSA 57.84, QED 0.87
Compound (SMILES): CSC1=NC(=O)/C(=C/c2ccc(SC)cc2)S1
InChIKey: NLRZYSMXEAITEV-YFHOEESVSA-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 281.43, ALogP 3.74, HBA 4, HBD 0, PSA 29.43, QED 0.61
Compound (SMILES): Cc1ncoc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: QSQODYSBELEHGX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.48, ALogP 4.27, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccc(C#N)cc2)n1
InChIKey: CZGLJFNARSFOMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.37, ALogP 3.73, HBA 4, HBD 0, PSA 60.47, QED 0.8
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ccccn1
InChIKey: BBFOGQDWMVJADJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 231.23, ALogP 2.86, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cc1cccc(OCCCOc2cccc3cccnc23)c1C
InChIKey: KZCRYVKPDRVQCO-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 307.39, ALogP 4.7, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): COC(=O)c1ccc(N=NN2CCOCC2)cc1
InChIKey: DDBDXIYOLCLNBW-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 249.27, ALogP 1.8, HBA 5, HBD 0, PSA 63.49, QED 0.61
Compound (SMILES): Cc1nc(Nc2ccccc2Cl)sc1C(=O)Nc1ccccc1
InChIKey: ZNJQLQFSGFJYSO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.84, ALogP 5.1, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): S=C(Nc1ccccc1Cl)N(Cc1ccccc1)Cc1ccccn1
InChIKey: GYEBLLJUIZOOHU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.9, ALogP 5.13, HBA 2, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): Cl.O=[N+]([O-])c1cccnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: HRVZOQHQFYYVDL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 342.36, ALogP 2.04, HBA 7, HBD 0, PSA 80.97, QED 0.62
Compound (SMILES): CCOC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: WKTFAPPNWGMLNE-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 350.37, ALogP 3.05, HBA 6, HBD 0, PSA 70.42, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cnccn1
InChIKey: JBZJSTRRKVRICQ-ZZXKWVIFSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.36, ALogP 0.96, HBA 5, HBD 3, PSA 96.01, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCCC1
InChIKey: BZNUHRWUPHOBJF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.53, ALogP 3.6, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CC(=O)N1c2ccccc2Oc2cc3ccccc3cc21
InChIKey: RELZNYSCNUGDRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.31, ALogP 4.63, HBA 2, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1
InChIKey: VNOPZJDLFPFULN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.6, ALogP 4.02, HBA 9, HBD 2, PSA 109.42, QED 0.46
Compound (SMILES): CCCCN1C(=O)NC(=O)C2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4C32)C1=O
InChIKey: GWQIMPQCXCGNOU-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 485.54, ALogP 2.53, HBA 7, HBD 1, PSA 104.09, QED 0.57
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)c(O)c1
InChIKey: VJZFROKHBFIEPU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 3.64, HBA 5, HBD 2, PSA 75.96, QED 0.6
Compound (SMILES): Cc1cc2nsnc2c(S(=O)(=O)N2CCN=C2Cc2ccccc2)c1C
InChIKey: OBUWQUOEIIJJFP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.5, ALogP 2.95, HBA 6, HBD 0, PSA 75.52, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCc4ccccc4C3)c(C)o2)c1
InChIKey: TZKYIVNWJLGCSI-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 497.62, ALogP 3.14, HBA 7, HBD 1, PSA 101.74, QED 0.43
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1
InChIKey: JVJCNCNNSODCIP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.4, ALogP 4, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)C(C)Sc1nnnn1C
InChIKey: BBGWEHUIQBRBGI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.35, ALogP 1.34, HBA 7, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)CC1
InChIKey: YJSPTCFBJMAGEZ-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 448.55, ALogP 3.75, HBA 5, HBD 1, PSA 78.53, QED 0.5
Compound (SMILES): CCCCNC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: ZPMLDXVANWTUCU-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 8991 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.86, ALogP 3.52, HBA 3, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): CCOC(=O)c1cc(Sc2ccccc2N)cc(C(=O)OCC)n1
InChIKey: QPCLPDIJSADMHR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.41, ALogP 3.17, HBA 7, HBD 1, PSA 91.51, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1C2C(C#N)C#N
InChIKey: QSIBZGFYPPYQFF-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 343.39, ALogP 4.02, HBA 5, HBD 0, PSA 86.77, QED 0.78
Compound (SMILES): CCOC(=O)CN(C)C(=O)CCc1nnc(-c2ccsc2)o1
InChIKey: UQBFFKRKCCVXCX-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 323.37, ALogP 1.75, HBA 7, HBD 0, PSA 85.53, QED 0.72
Compound (SMILES): CCCn1nc(NC(=O)C2CCCO2)c2cc3cccc(C)c3nc21
InChIKey: OJMIJPCPBPRLAI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.41, ALogP 3.42, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): O=C(O)c1cccc(CSc2nnc(COc3ccccc3)o2)c1
InChIKey: BLLJEUIVRRMEGN-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 342.38, ALogP 3.64, HBA 6, HBD 1, PSA 85.45, QED 0.66
Compound (SMILES): CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3n2C)c(Cl)c1=O
InChIKey: KDKYCEBEROHJGC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.77, ALogP 2.37, HBA 8, HBD 0, PSA 119.64, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1
InChIKey: PAJWTFQORIDJTL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.65, ALogP 4.9, HBA 7, HBD 0, PSA 72.2, QED 0.42
Compound (SMILES): O=C(CCSc1ccc(Br)cc1)Nc1cccnc1
InChIKey: NHBRTTJBRPHBBI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.24, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)s1
InChIKey: IEJPJGMQUSAAPD-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 411.51, ALogP 4.51, HBA 7, HBD 1, PSA 83.39, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OC(C(=O)c1ccccc1)c1ccccc1
InChIKey: VEGQCBGCQFPFBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.41, ALogP 3.58, HBA 4, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)s1
InChIKey: DZENZNGVWLYFSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.57, ALogP 2.92, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccco2)c1
InChIKey: RIYQRHVCFJFCHC-VMPITWQZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.85, ALogP 2.38, HBA 6, HBD 1, PSA 105.92, QED 0.55
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: QSGAKOHQUJAAKW-FQEVSTJZSA-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 517.39, ALogP 3.25, HBA 7, HBD 2, PSA 120.03, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1
InChIKey: JYFLBWGIMUCQDM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.87, ALogP 5.19, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4c[nH]cn4)CC3)sc2c1
InChIKey: FXALFUQAVQPEPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.51, ALogP 2.37, HBA 6, HBD 2, PSA 108.05, QED 0.69
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccco1
InChIKey: XXQVUMWPUKFKPD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.49, ALogP 2.03, HBA 8, HBD 1, PSA 104.71, QED 0.57
Compound (SMILES): C=CCOc1ccc(CNn2c(C)nnc2S)cc1OC
InChIKey: CUMZSOKWISZHGO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.39, ALogP 2.19, HBA 7, HBD 2, PSA 61.2, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1Cl
InChIKey: ZEFZERICKDKHMU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.75, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): NNC(=O)CCc1nc2cc(O)ccc2[nH]1
InChIKey: OFCWVQUTSQDGNJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3816 nM (pChEMBL 5.420000076293945)
Descriptors: MW 220.23, ALogP 0.19, HBA 4, HBD 4, PSA 104.03, QED 0.34
Compound (SMILES): Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c(O)n1
InChIKey: UUCBYIAWDQWSDK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 407.4, ALogP 2.01, HBA 8, HBD 1, PSA 139.94, QED 0.45
Compound (SMILES): COC(/C=C/Nc1ccc(Br)cc1)=C(C#N)C#N
InChIKey: KTFFWACZUBIJBT-VOTSOKGWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.15, ALogP 3.32, HBA 4, HBD 1, PSA 68.84, QED 0.53
Compound (SMILES): O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)OC1CCCCC1
InChIKey: VIORFJIOTWYBAS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.37, ALogP 1.99, HBA 8, HBD 0, PSA 91.9, QED 0.65
Compound (SMILES): Cc1cccc(C)c1N=C1N=C(S)N(c2ccc(N(C)C)cc2)C1(C)C
InChIKey: HHXVMVHSOQNTJU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.53, ALogP 4.98, HBA 3, HBD 1, PSA 31.2, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Cl)s1
InChIKey: GUPQZTILNQCEQJ-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 386.86, ALogP 4.18, HBA 6, HBD 1, PSA 85.34, QED 0.8
Compound (SMILES): CC(NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1
InChIKey: IVWSKJSGLUWAKD-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 443.49, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): Cn1ccnc1C(=O)c1cc(=O)c2ccccc2o1
InChIKey: QUKBAQGESHQUMF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.25, ALogP 1.76, HBA 5, HBD 0, PSA 65.1, QED 0.65
Compound (SMILES): CC(C)c1ccc(NCCC(=O)c2cccs2)cc1
InChIKey: OBARIISCDAUKKL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.4, ALogP 4.56, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cn1
InChIKey: KGLZEUKAYSFECV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.73, ALogP 2.5, HBA 7, HBD 1, PSA 111.43, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: OVTYVAITORPHKQ-XSDIEEQYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.43, ALogP 2.21, HBA 7, HBD 0, PSA 96.35, QED 0.32
Compound (SMILES): CCCCSCCCNC(=O)Nc1cccc(OC)c1
InChIKey: VZPJFWLUGBLHEH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.44, ALogP 3.74, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c(C)c1
InChIKey: USFCSYPBMSSFEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.54, ALogP 2.88, HBA 5, HBD 2, PSA 104.7, QED 0.77
Compound (SMILES): SC1=NC[C@H](CC2CCCCC2)N1CC1CCCCC1
InChIKey: MKPLPAVHCPIJHN-INIZCTEOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.51, ALogP 4.51, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NCC3CCCO3)c(C)o2)c1
InChIKey: HYHJNUHKIVRWHY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 376.48, ALogP 2.5, HBA 5, HBD 1, PSA 87.42, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)N1CCOCC1
InChIKey: LGKJRPMHRIXXNL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.37, ALogP 2.29, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1
InChIKey: VFUNFWPHNHBBEE-KAMYIIQDSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67471 nM (pChEMBL 4.171000003814697)
Descriptors: MW 388.26, ALogP 3.75, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): O=C1CC(N(O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: CXUMIBXWRDNFEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.19, ALogP 3.52, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: CBQGPXLCRKCKJO-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 449.26, ALogP 1.36, HBA 7, HBD 1, PSA 110.08, QED 0.56
Compound (SMILES): Nc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: OAVULPOOAHQYDZ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 211.68, ALogP 2.44, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(C)=O)c3)n2)s1
InChIKey: VXGDOHNGBOYCDR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 372.48, ALogP 4.48, HBA 7, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O
InChIKey: ZDMRRPMWCXDNJE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.48, ALogP 2.86, HBA 5, HBD 2, PSA 108.72, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)CSCc2ccccc2)no1
InChIKey: VUZNKRFSMDYGKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.33, ALogP 2.85, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1nc2sc(C#N)c(N)c2c2c1CCCC2
InChIKey: YIQFKXXUIGWLPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.33, ALogP 2.94, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: PPARLLQGRDACAM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.5, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1
InChIKey: RAHITDISHTVNAA-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 284.34, ALogP 3.96, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(NC(=O)N2CCCc3ccccc32)c(C)nc1C
InChIKey: LXSDCEMBKVPWAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.42, ALogP 3.86, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): COc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1
InChIKey: VRESTROMRYKCCC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 2.83, HBA 6, HBD 1, PSA 66.28, QED 0.95
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CCCO
InChIKey: SKYBQLOFXJZRTN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP 1.09, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: QAJGZBLGLSUJGX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 264.31, ALogP 2.43, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccsc3c(=O)s2)CC1
InChIKey: SCFMQKOEAPCEON-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.42, ALogP 2.27, HBA 7, HBD 0, PSA 66.65, QED 0.71
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: YTCWZYBBDZOIDX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.72, ALogP 4.57, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
InChIKey: KQIUYIMGPZMKKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.57, ALogP 3.71, HBA 6, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIKey: RZMXDEOGIGKOAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 2.14, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): CC(=O)O.O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: UQWADKVHAAQCPU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.38, ALogP 5.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(C)n2)n1
InChIKey: YVORCDPOPJSRJC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 242.28, ALogP 2.74, HBA 3, HBD 2, PSA 66.91, QED 0.85