lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(S)=Nc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: UWDZNHHBBMYPBH-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.8, ALogP 2.41, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(C)=O)cn2)c1
InChIKey: BUMJNOWXCISGPA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.3, ALogP 2.3, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3)c2n1
InChIKey: IXWWCFNPCYOVOT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 25587 nM (pChEMBL 4.590000152587891)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O
InChIKey: WFPANMVZXCWYIG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.24, ALogP 2.57, HBA 4, HBD 0, PSA 64.35, QED 0.63
Compound (SMILES): COc1ccc(C2C(Oc3ccccc3)C(=O)N2c2cc(C)ccc2C)cc1OC
InChIKey: FJBMCTBJPTYACH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.48, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCc3cccc(Br)c3)CC1)CCO2
InChIKey: QFKAUMAGTLZATG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.38, ALogP 4.1, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCc2ccccc21
InChIKey: UKPVUEYVYRDZKH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.48, ALogP 4.39, HBA 4, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): CCOC(=O)CNC(=O)c1cnn2cccnc12
InChIKey: SNIXCRFYDUITDL-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 248.24, ALogP 0.02, HBA 6, HBD 1, PSA 85.59, QED 0.77
Compound (SMILES): COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1Br
InChIKey: BMPCFTVFJUUIBJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.23, ALogP 3.45, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(-c2cccs2)on1
InChIKey: QQWUTNDGCXATDW-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 316.41, ALogP 4.38, HBA 5, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CC1CC(C)CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1
InChIKey: VFIFRHCLZDRSDO-BQYQJAHWSA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 288.35, ALogP 3.11, HBA 3, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): COc1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: ZSELRZSGXAOTPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc2C1
InChIKey: UZGAVBDGDBDWMU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.44, ALogP 2.34, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)n2N)cc1
InChIKey: QMWUXYXJVOCIGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.56, ALogP 1.35, HBA 8, HBD 2, PSA 119.97, QED 0.55
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O
InChIKey: CWFNMDSZRBSJPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.55, ALogP 0.9, HBA 8, HBD 2, PSA 108.9, QED 0.47
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: HMCAXPDVRANCOL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.34, ALogP 3.78, HBA 6, HBD 3, PSA 109.1, QED 0.2
Compound (SMILES): CC1(C)CC2=C(CO1)C(S)=NC(c1ccccc1)N2CC1CCCO1
InChIKey: PYWQZNPFVSSDSM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 358.51, ALogP 3.96, HBA 4, HBD 1, PSA 34.06, QED 0.83
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)Nc2cccc(F)c2)o1
InChIKey: DITPTOSPMIZMEI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.31, ALogP 4.65, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: AVEUZYHDYBJRPU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC1CCCC1
InChIKey: RVTQLMQWRGQKAH-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 220.27, ALogP 3.26, HBA 3, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): COc1ccc(OC(C)C(=O)N2CC(C)OC(C)C2)cc1
InChIKey: UQFNUHNTTMFPRU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 293.36, ALogP 2.1, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): COc1cccc(-c2cncnc2NCCN2CCOCC2)c1
InChIKey: OJNFWNPUIYWORJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.39, ALogP 1.9, HBA 6, HBD 1, PSA 59.51, QED 0.88
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12
InChIKey: JDZDAICZQBFFBZ-LLBDPZTRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.45, ALogP 2.01, HBA 6, HBD 2, PSA 99.43, QED 0.31
Compound (SMILES): CCn1c(O)c(N=NC2=NC(=O)CS2)c2cc(C)ccc21
InChIKey: WKUSKMFVHNZINY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.36, ALogP 3.39, HBA 6, HBD 1, PSA 79.31, QED 0.86
Compound (SMILES): Nc1nc(CSC(=S)N2CCCCC2)nc(Nc2ccccc2)n1
InChIKey: RNOFGJQAYGXWSW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.51, ALogP 3.2, HBA 7, HBD 2, PSA 79.96, QED 0.8
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(Cl)cc3)on2)nc(NC2CCCC2)n1
InChIKey: CHEJMDUPMYUUIW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.84, ALogP 5.11, HBA 5, HBD 1, PSA 63.84, QED 0.7
Compound (SMILES): CCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1.Cl
InChIKey: FOSOEANWABQAQG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.52, ALogP 3.26, HBA 6, HBD 0, PSA 50.08, QED 0.76
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCCOC(C)C
InChIKey: BYSCLHCVWOKDBV-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 = 315.5 nM (pChEMBL 6.5)
Descriptors: MW 403.52, ALogP 3.87, HBA 6, HBD 0, PSA 72.91, QED 0.31
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccs3)n2C)c1
InChIKey: FGNFUURDHGABHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.48, ALogP 3.54, HBA 8, HBD 0, PSA 66.24, QED 0.46
Compound (SMILES): CNc1ccccc1C(=O)OCC(=O)c1ccccc1
InChIKey: HHVOQLJCZOXOHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ZPSAXOLPNUDKFO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.44, ALogP 3.65, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): Cl.O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DVJWUPUZTJVCRV-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 501.61, ALogP 1.71, HBA 7, HBD 0, PSA 88.62, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(CCC#N)c2=O)cc1
InChIKey: NGDZJXLIOJNNRM-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.45, ALogP 3.53, HBA 9, HBD 1, PSA 114.95, QED 0.48
Compound (SMILES): OC/C=C/c1ccc(O)c(O)c1
InChIKey: ZCKDCRKBURQZPT-OWOJBTEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 166.18, ALogP 1.1, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: RUAWVULWPTYWLK-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.36, ALogP 4.07, HBA 4, HBD 1, PSA 71.82, QED 0.45
Compound (SMILES): CN1C/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1
InChIKey: SGPJTOYFOKYTEH-SIHVKLMXSA-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 459.59, ALogP 3.34, HBA 6, HBD 0, PSA 45.25, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2cn3cccnc3n2)c1
InChIKey: FSVIUTVROGEWCC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.41, ALogP 2.43, HBA 5, HBD 0, PSA 67.57, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(S)=NN)c1
InChIKey: LIJSSOPDWGXWLO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.29, ALogP 1.87, HBA 2, HBD 3, PSA 50.41, QED 0.21
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1
InChIKey: YPYZBYKHCPJLFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 1.52, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: GLJNWWCECIWWFR-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.54, ALogP 2.75, HBA 6, HBD 0, PSA 92.83, QED 0.6
Compound (SMILES): CCCCOC(=O)Nc1cccc(C(C)=O)c1
InChIKey: PXQOJTKHDSSYQL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.28, ALogP 3.24, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): OC(COc1ccc2cc(Br)ccc2c1)Cn1ccnc1
InChIKey: JTJFAAGBOQEMPU-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  94103 nM (pChEMBL 4.026000022888184)
Descriptors: MW 347.21, ALogP 3.24, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C)c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c2-n2cccc2)cc1
InChIKey: IHRXGKZQYQTNPS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 517.08, ALogP 4.88, HBA 6, HBD 1, PSA 58.33, QED 0.34
Compound (SMILES): CCOC(=O)CN(C)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1
InChIKey: XVQXIPWCVWNUHW-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 = 5967.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 465.47, ALogP 3.4, HBA 7, HBD 0, PSA 89.98, QED 0.58
Compound (SMILES): OCC1OC(/C=C\c2ccccc2)C=CC1Oc1ccc2c(c1)OCO2
InChIKey: XABUZAPEWOEFMZ-SREVYHEPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 3.19, HBA 5, HBD 1, PSA 57.15, QED 0.84
Compound (SMILES): Cc1cc2c(=O)c(C(=O)c3ccncc3)cn(CC(=O)Nc3cccc(C)c3C)c2cc1C
InChIKey: ZIFRYVNATWVEKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.52, ALogP 4.5, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): Cc1cc(C)nc(N(C#N)CC(=O)c2ccccc2)n1
InChIKey: LRSRFHONBBKZEL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 2.26, HBA 5, HBD 0, PSA 69.88, QED 0.48
Compound (SMILES): CCCCNC(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O
InChIKey: SUOQLKMIGCWRBO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.43, ALogP 1.86, HBA 7, HBD 1, PSA 90.29, QED 0.61
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: XXXAYHZQJXGIKW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.48, ALogP 2.58, HBA 7, HBD 2, PSA 113.34, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
InChIKey: CTNYCEMIFCJNPC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.5, ALogP 3.21, HBA 7, HBD 1, PSA 86.11, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VXPGZFFYIXDRSQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.46, ALogP 4.45, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): COc1ccc(Cn2c(S)nnc2-c2ccc(OC)cc2)cc1
InChIKey: FSRRARMKISZPRA-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 327.41, ALogP 3.3, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: WGZQZVLEHMVVJR-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 466.56, ALogP 4.67, HBA 7, HBD 1, PSA 103.18, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(CN2CCOCC2)cc1
InChIKey: PUOGDXPWFUYYGN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.38, ALogP 2.5, HBA 5, HBD 1, PSA 60.03, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C)c3)C(C)C)CC2)cc1
InChIKey: FWGMMDVANSABET-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 458.62, ALogP 3.77, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccccc4F)nc4ccncc43)c(C)o2)cc1OC
InChIKey: NNRFOBBNLXNIKK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 490.56, ALogP 5.89, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): CC1(C)CC(C)(c2ccc(O)cc2O)N(c2cccc(Cl)c2)C(S)=N1
InChIKey: CDQHRZRAMWXLIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.91, ALogP 4.94, HBA 4, HBD 3, PSA 56.06, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: VUJKZSAGNSGRFG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 5.31, HBA 4, HBD 1, PSA 62.55, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: VYXVGTQYKCHJDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.55, ALogP 3.06, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QQNMHBOUINCTIU-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 317.37, ALogP 1.68, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: RRNHSCGHVCZZII-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.83, ALogP 5.05, HBA 5, HBD 1, PSA 85.13, QED 0.49
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: QPLWWBOTMCFUGS-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 374.74, ALogP 2.92, HBA 6, HBD 2, PSA 127.22, QED 0.4
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: LAQLWNURBVQLLN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.24, ALogP 3.32, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1
InChIKey: CDTFDGJVVJAFQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.21, ALogP 3.64, HBA 5, HBD 1, PSA 43.85, QED 0.74
Compound (SMILES): CCCc1ccc(C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIKey: VZKAIMHIEHYSMG-KWYVSSJISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.57, ALogP 5.34, HBA 4, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): Fc1ccc(CN2C=Nc3cccc4cccc2c34)cc1
InChIKey: HKQMAJNJVGOURA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.31, ALogP 4.66, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HBWZDUDIAVOLHM-OKZBNKHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.39, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CC1CCCCC1NC(=O)CN1C(=O)c2cccc(N)c2C1=O
InChIKey: OOGAHNNWQMSGNQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 35450 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.37, ALogP 1.56, HBA 4, HBD 2, PSA 92.5, QED 0.65
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3F)cc2O)cc1OC
InChIKey: XOHAQDFCNKFVHL-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 420.44, ALogP 5.18, HBA 5, HBD 2, PSA 76.6, QED 0.43
Compound (SMILES): S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(N=C=S)c2)c1
InChIKey: QOHNRGHTJPFMSL-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 472.69, ALogP 5.21, HBA 6, HBD 4, PSA 72.84, QED 0.23
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: SHUWDTVLRJIUBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 277.71, ALogP 3.26, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1ccccc1
InChIKey: GVGRXBYJSUMCDX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.39, ALogP 3.56, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1OC
InChIKey: CAGQRSAJAAOZOS-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 385.45, ALogP 3.16, HBA 7, HBD 1, PSA 86.48, QED 0.6
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)NCc1cccc(Cl)c1
InChIKey: VYPAJNRQTBPMMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.83, ALogP 4.7, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCN(CCNCC(O)COc1ccccc1C(C)C)c1cccc(C)c1.O=C(O)C(=O)O
InChIKey: FDAXQQQXNZKPNP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.54, ALogP 3.97, HBA 4, HBD 2, PSA 44.73, QED 0.59
Compound (SMILES): CCCCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: KFMXXPMIMXBBFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.43, ALogP 3.39, HBA 4, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): O=C(N1CCCC1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIKey: XCMGVBQMYKSDJL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 428.95, ALogP 3.74, HBA 6, HBD 0, PSA 65.46, QED 0.62
Compound (SMILES): O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCc2ccccc21
InChIKey: MVNXSCYTPLFIMJ-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 396.45, ALogP 3.48, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1
InChIKey: XZGNQPWVGNHGDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.55, ALogP 4.83, HBA 7, HBD 1, PSA 82.18, QED 0.37
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCCCCC3)c(=O)c2cc1OCC
InChIKey: ZFQDTKHRVRYUEW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.53, ALogP 3.06, HBA 6, HBD 1, PSA 93.63, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1cccc(OCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: OWDUQZMSGHLPBZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5300 nM (pChEMBL 5.276000022888184)
Descriptors: MW 340.42, ALogP 3.93, HBA 4, HBD 0, PSA 55.61, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2
InChIKey: AVLHWHZPFYAHTA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.42, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(CSc3ccccc3)cc21
InChIKey: FJCXJDYIKMDJRN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.45, ALogP 5.59, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCN(c3ccccn3)CC2)o1
InChIKey: RSDFQPCWQVIUES-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 417.49, ALogP 4.3, HBA 6, HBD 0, PSA 50.33, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: GMRFPMLJHOFDDW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.43, ALogP 2.65, HBA 6, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1
InChIKey: UNOMFBSHXIYLIY-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 384.44, ALogP 5.29, HBA 6, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccncc1
InChIKey: NZBUSROUFZQJKV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.35, ALogP 0.76, HBA 4, HBD 3, PSA 83.12, QED 0.52