lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)cc3n2)cc1OC
InChIKey: NXEXQKSWXAWYQX-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 470.45, ALogP 4.7, HBA 6, HBD 0, PSA 68.96, QED 0.41
Compound (SMILES): COC(=O)c1cc(C)nc2c(C)cc3[nH]c4ccccc4c3c12
InChIKey: OYZOBBJVKHUJKS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 4.27, HBA 3, HBD 1, PSA 54.98, QED 0.53
Compound (SMILES): Nc1[nH]nc(C2CC2)c1N=Nc1ccc(Cl)cc1
InChIKey: ZBXJKKQONGMFPR-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 261.72, ALogP 3.94, HBA 4, HBD 2, PSA 79.42, QED 0.82
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1
InChIKey: CAUFRMPZPMZEQG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 494.88, ALogP 6.21, HBA 2, HBD 3, PSA 53.49, QED 0.17
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc2c(c1)OCO2
InChIKey: XKBPECMPHQIWDM-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  2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.35, ALogP 1.52, HBA 9, HBD 3, PSA 149.26, QED 0.34
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1/C=C/c1ccccc1
InChIKey: KIVUUBNESBDMRQ-IBLBWARMSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 379.46, ALogP 4.77, HBA 5, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CSc2nnnn2-c2ccccc2)o1
InChIKey: DJQLJGGRVFYZAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.34, ALogP 2.33, HBA 8, HBD 0, PSA 83.04, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1
InChIKey: XKNNMQRTRGIVJH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  1757.47 nM (pChEMBL 5.755000114440918)
Descriptors: MW 422.55, ALogP 5.09, HBA 5, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: UFRWYJPCKJQGLO-IZZDOVSWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.39, ALogP 4.01, HBA 5, HBD 0, PSA 53.99, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2ccc(N3CCOCC3)o2)cc1
InChIKey: OPFHMTJHUZNTPZ-OWBHPGMISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.38, ALogP 2.67, HBA 6, HBD 1, PSA 87.73, QED 0.66
Compound (SMILES): O=C(NCCSc1c[nH]c2ccccc12)c1ccco1
InChIKey: FIQHBKFMBSIODV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.36, ALogP 3.28, HBA 3, HBD 2, PSA 58.03, QED 0.56
Compound (SMILES): Cc1c(OCc2c(F)cccc2Cl)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: MQXBEGVGQLPUGF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.22, ALogP 5.58, HBA 4, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CCOC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1)C(F)(F)F
InChIKey: HNJFNNBIALTGRO-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 509.33, ALogP 4.74, HBA 5, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: BMKMSESLGWFBTE-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 405.33, ALogP 6.22, HBA 4, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): Cc1nn2c(-c3ccccc3)c(-c3ccccc3)nc2nc1O
InChIKey: QQLYLHHIGYCBCA-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2c1
InChIKey: RAZWGNXXWOZOQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.35, ALogP 2.62, HBA 6, HBD 2, PSA 142.84, QED 0.36
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c1
InChIKey: UTMXGFABGZYNKR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.31, ALogP 2.74, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1
InChIKey: KTIPVKUYIZLDGR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 478.5, ALogP 4.95, HBA 6, HBD 0, PSA 93.64, QED 0.22
Compound (SMILES): CCCCC(CC)Cn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21
InChIKey: NKQWDOUKDKCFPN-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 4.73, HBA 6, HBD 1, PSA 80.59, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: FZZJBVASZFYEAJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 491.59, ALogP 4.54, HBA 6, HBD 1, PSA 96.44, QED 0.38
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc2c(c1)CCC2
InChIKey: RHPQXKACBFKHMZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.52, ALogP 4.74, HBA 5, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): O=C(CCc1nc2ccccc2s1)OCc1ccccc1F
InChIKey: WFCNFUBBELDVGC-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 315.37, ALogP 4.11, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(-c3cccs3)o2)c1
InChIKey: IGDDCFDXRSZXCN-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 301.33, ALogP 3.06, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)c(C)c1
InChIKey: NWPIQOOLXJHLKP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.49, ALogP 3.76, HBA 6, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n(C)n1
InChIKey: KYXHAOOESIPCBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.42, ALogP 3.86, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1
InChIKey: BZNANUVIOHHQKB-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 421.31, ALogP 5.08, HBA 4, HBD 2, PSA 81.42, QED 0.6
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccco1
InChIKey: JYORPRDDASQQKL-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 255.23, ALogP 2.64, HBA 4, HBD 1, PSA 72.45, QED 0.71
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)nc2cncnc2n1Cc1ccccc1
InChIKey: GYDIWJKQECNUKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.33, ALogP 3.18, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): Cc1c(-c2ccccn2)c(=O)[nH]n1-c1ccc(F)cc1
InChIKey: QZZHZDLTRHSVBX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.28, ALogP 2.68, HBA 3, HBD 1, PSA 50.68, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: DEURQQYOCUQBJH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.91, ALogP 3.56, HBA 5, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1
InChIKey: YHEYJPWIVLLGPE-KPKJPENVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.53, ALogP 4.76, HBA 6, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): C=CCN(C(=O)CSc1nc2nncc-2c(O)n1-c1ccccc1OC)c1ccccc1
InChIKey: SGWLYODPUAWVJT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.52, ALogP 3.79, HBA 8, HBD 1, PSA 93.37, QED 0.25
Compound (SMILES): O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LKRFPEPOHWCGGW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.59, ALogP 4.15, HBA 3, HBD 2, PSA 82.27, QED 0.61
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc2c(c1)OCCO2
InChIKey: FWXNQAGHESBHDN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.33, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N3CCOCC3)c(F)cc2c1=O
InChIKey: KTNXGEUGDNFEAV-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 348.37, ALogP 2.17, HBA 6, HBD 0, PSA 60.77, QED 0.79
Compound (SMILES): COc1cc(C)ccc1OCCCOc1ccccc1Br
InChIKey: DAEBCZOMBPEOFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.24, ALogP 4.61, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: LGUUCDMAEYIEFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.83, ALogP 4.39, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): Cc1cn(C(=O)c2cccc(Br)c2)c(C)n1
InChIKey: GROGNLLOXGGDRJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.14, ALogP 2.95, HBA 3, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)N1CCCC1
InChIKey: GWNAZDWZWCHGQC-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 350.87, ALogP 4.16, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCCSC1=C(C#N)C(c2ccc(Cl)cc2Cl)CC(=O)N1
InChIKey: FGNQDVZMAXHGAE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.26, ALogP 4.48, HBA 3, HBD 1, PSA 52.89, QED 0.88
Compound (SMILES): O=C(c1n[nH]cc1-c1ccc(Cl)cc1)C1CO1
InChIKey: HBRHHXUHLIMLNW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.67, ALogP 2.31, HBA 3, HBD 1, PSA 58.28, QED 0.67
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)c1ccccc1Cl
InChIKey: FZXGBJCWOYZXFZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.77, ALogP 3.17, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): COc1nnc(-c2ccccc2)s1
InChIKey: OAVVUIBFTBNHOH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.24, ALogP 2.21, HBA 4, HBD 0, PSA 35.01, QED 0.73
Compound (SMILES): Cc1cc(C)nc(N(C#N)Cc2cccc3ccccc23)n1
InChIKey: MBBXVRCTQGCTLI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.35, ALogP 3.73, HBA 4, HBD 0, PSA 52.81, QED 0.54
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(O)c1)N(c1ccccn1)C3=O
InChIKey: CAPFYEJVRDJLQO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.39, ALogP 3.95, HBA 5, HBD 1, PSA 83.64, QED 0.57
Compound (SMILES): CCCc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1
InChIKey: LSSRUNFRSANWCV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.43, ALogP 3.28, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): COc1ccc(C(=O)c2ccc(OC)c3cccc(O)c23)cc1OC
InChIKey: OIGUFIZIMWCLAK-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 338.36, ALogP 3.8, HBA 5, HBD 1, PSA 64.99, QED 0.72
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc2c(c1)OCO2
InChIKey: JBFDAURFPMYUQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.94, ALogP 3.7, HBA 6, HBD 2, PSA 102.96, QED 0.64
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccccn2)CC1)c1ccco1
InChIKey: XUSVAKXALRJSBQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 316.39, ALogP 1.51, HBA 5, HBD 1, PSA 61.61, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: GHTQHSSDKODALT-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 474.97, ALogP 3.88, HBA 6, HBD 0, PSA 80.06, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1
InChIKey: KJXNOHLXULKUIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.68, ALogP 3.79, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): COC(=O)c1cnn(C(=O)c2cc(OC)ccc2Br)c1N
InChIKey: DTKQJXWLIUBVTC-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.16, ALogP 1.71, HBA 7, HBD 1, PSA 96.44, QED 0.84
Compound (SMILES): CCc1cccc2c(C(=O)C(NC(C)CC)c3ccccc3)c[nH]c12
InChIKey: WHKXEEKQWUZWAX-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 9245 nM (pChEMBL 5.03000020980835)
Descriptors: MW 334.46, ALogP 5.04, HBA 2, HBD 2, PSA 44.89, QED 0.59
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIKey: WGSNYRFRQPLLKN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.87, ALogP 4.78, HBA 5, HBD 0, PSA 79.83, QED 0.44
Compound (SMILES): COc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: KVIYGPDOJYMQLE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.3, ALogP 3.29, HBA 5, HBD 3, PSA 87.6, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: NJELFFLROCNKMT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.31, ALogP 3.28, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: XNFWPMDZZXHZFQ-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 323.79, ALogP 3.33, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCc3ccccc3)CC2)cc1
InChIKey: RSYKGTVBQDQOPN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.59, ALogP 2.01, HBA 9, HBD 0, PSA 77.53, QED 0.4
Compound (SMILES): CCCCc1ccc(CC(=O)O)cc1
InChIKey: ROVMLIKBAVUPPB-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 192.26, ALogP 2.66, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2-c2ccccc2)c1
InChIKey: GSSQGUTXSGYECD-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 317.39, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O[C@@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIKey: YSXKPIUOCJLQIE-ZSXPUABSSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COc1ccc(C(=O)O)nc1C
InChIKey: MMFVHMJEJJIGNU-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 167.16, ALogP 1.1, HBA 3, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(C(=O)OC(C)(C)C)cc3)c12
InChIKey: LHGZZJUBWUMICP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.53, ALogP 3.99, HBA 10, HBD 0, PSA 95.68, QED 0.36
Compound (SMILES): CCN1CCc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2C1
InChIKey: WUCKZOSKFXRLQN-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.53, ALogP 3.46, HBA 5, HBD 1, PSA 62.46, QED 0.73
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)N2CCCCC2C)cc1
InChIKey: NEILHLGNPDRCIF-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.57, ALogP 5.02, HBA 4, HBD 0, PSA 46.09, QED 0.56
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1
InChIKey: JLEQORXXZYRQSC-HOEVIXKPSA-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 428.54, ALogP 2.52, HBA 9, HBD 1, PSA 97.89, QED 0.53
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2)CC1
InChIKey: YAJPGTFQZOVDPT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.38, ALogP 2.6, HBA 5, HBD 1, PSA 78.72, QED 0.68
Compound (SMILES): Nc1[nH]nc(C2CC2)c1N=Nc1ccc(Cl)c(Cl)c1
InChIKey: XRDJBWCKWYAEOK-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 = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 296.16, ALogP 4.59, HBA 4, HBD 2, PSA 79.42, QED 0.81
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cc(C)ccc3C)C(=N)N2O1
InChIKey: LEPBMXMHASVGSJ-FQGQUVFJSA-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 390.44, ALogP 3.63, HBA 5, HBD 1, PSA 79.91, QED 0.79
Compound (SMILES): CCCCOc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1
InChIKey: YRIFGRYVUOXXLF-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 286.33, ALogP 3.33, HBA 4, HBD 1, PSA 72.31, QED 0.82
Compound (SMILES): Clc1ccsc1-c1csc(-c2cccnc2)n1
InChIKey: KIHWNFXLKWHVRY-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 278.79, ALogP 4.59, HBA 4, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AISUMVRDEXUUBA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.31, ALogP 1.76, HBA 7, HBD 1, PSA 121.12, QED 0.58
Compound (SMILES): O=C1CC(N2CCCN(C3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: UEMSFHCSFQKZKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.49, ALogP 1.94, HBA 6, HBD 0, PSA 81.24, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2c1
InChIKey: XGLBVLDNUWALFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 418.49, ALogP 5.63, HBA 4, HBD 2, PSA 96.19, QED 0.41
Compound (SMILES): CN1CSC(=S)N(C)C1
InChIKey: QAYICIQNSGETAS-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 162.28, ALogP 0.8, HBA 3, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1Cc1ccco1
InChIKey: PTRVOUDFKYEIBH-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 302.33, ALogP 3.7, HBA 4, HBD 0, PSA 48.03, QED 0.58
Compound (SMILES): Cc1cccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIKey: SOZGPDRWBRELHC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.49, ALogP 5.14, HBA 3, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)O)cc1
InChIKey: LQXXAYVTSBKCEQ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9797 nM (pChEMBL 5.010000228881836)
Descriptors: MW 381.41, ALogP 2.6, HBA 6, HBD 2, PSA 111.16, QED 0.72
Compound (SMILES): CCOc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3ccccc3)c2n1
InChIKey: MMKCJCTXBHWGHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.39, ALogP 2.69, HBA 7, HBD 2, PSA 116.15, QED 0.55
Compound (SMILES): CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: BQLSMVLABMAFQB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.78, ALogP 3.42, HBA 5, HBD 0, PSA 94.35, QED 0.47
Compound (SMILES): COc1cc(C)cc(CN2CC=C(c3ccccc3)CC2)c1O
InChIKey: FUDLNKZLVWDZKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.41, ALogP 4, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1
InChIKey: OYHQGXSCGIXDJD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.3, ALogP 3.26, HBA 5, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): CCCCCn1c(SCc2ccncc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIKey: QDAIWGONXDMSNO-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 462.58, ALogP 4.8, HBA 7, HBD 1, PSA 90.02, QED 0.21
Compound (SMILES): Cc1ccccc1NC(=O)c1cc2ccccc2o1
InChIKey: JJLVCNPBCABAPO-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 251.29, ALogP 3.99, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2
InChIKey: OHXALKVNKANGKL-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 446.46, ALogP 3.26, HBA 9, HBD 1, PSA 110.72, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: VJUCWKIVLUGIJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.37, ALogP 2.39, HBA 5, HBD 0, PSA 54.68, QED 0.75
Compound (SMILES): Cc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1
InChIKey: NXJCNRBMBWLIRW-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 328.42, ALogP 5.25, HBA 3, HBD 1, PSA 45.05, QED 0.67
Compound (SMILES): CC(C)COC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: QORIMLQEPSTVOT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.44, ALogP 2.41, HBA 7, HBD 0, PSA 98.82, QED 0.81
Compound (SMILES): Cc1ccc(NC(S)=NNc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: QOIKANQFACDYHM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.79, ALogP 4.79, HBA 3, HBD 3, PSA 49.31, QED 0.32
Compound (SMILES): CNc1nnc(-c2ccncc2)s1
InChIKey: WGYVCDAYEBIDET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 192.25, ALogP 1.64, HBA 5, HBD 1, PSA 50.7, QED 0.79