lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc(=N)n1-c1ccc(Cl)cc1
InChIKey: HOMJCFQTVDTGNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 224.72, ALogP 2.98, HBA 3, HBD 1, PSA 28.78, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2nc3n(c(=O)c2c1)CCCC3
InChIKey: YPMWGVPLNHFHKO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.28, ALogP 4.06, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): Cc1c(O)ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c1O
InChIKey: FGAMUBHORSEGNI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.38, ALogP 4.07, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCC3=O
InChIKey: ZMCWEOAISQPYOU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 185.23, ALogP 2.61, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: QUBKMKRWYTUZRZ-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 413.5, ALogP 3.1, HBA 5, HBD 0, PSA 83.72, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)c2csnn2)cc1
InChIKey: MWGIOCHDRCEZFP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 2.91, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1
InChIKey: RBJPFMLEAKKOLE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.38, ALogP 3.91, HBA 6, HBD 0, PSA 71.94, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)cc1
InChIKey: TUDSBAJYYNBGPR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.49, ALogP 3.66, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3ccc(O)cc3O)nc2c1
InChIKey: GOROKCHTQHLIIO-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 314.37, ALogP 3.26, HBA 5, HBD 3, PSA 86.21, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1
InChIKey: ZXZYRZAWBXUYSH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.45, ALogP 4.44, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: BFNUERCTCSDHAA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.85, ALogP 3.97, HBA 6, HBD 1, PSA 97.19, QED 0.48
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NN=C(S)Nc3ccccc3)c2)n1
InChIKey: HZIHMEUDXCSJHM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  4862 nM (pChEMBL 5.313000202178955)
Descriptors: MW 352.42, ALogP 2.62, HBA 5, HBD 3, PSA 84.2, QED 0.29
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Br)o1
InChIKey: JYIYDBVXMBSUEC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.32, ALogP 4.26, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1cccc2c1OCO2
InChIKey: YQBOYCDUPUQDOY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.77, ALogP 4.21, HBA 6, HBD 1, PSA 80.31, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: XZDCSBQBJZBHKX-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 349.43, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(-c3ccco3)nc(O)c2C#N)cc1
InChIKey: ZYTOQORBYHDIQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.29, ALogP 3.59, HBA 5, HBD 1, PSA 79.28, QED 0.8
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnnn3C)cs2)cc1
InChIKey: HYBPMVMFJHCPNE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.43, ALogP 3.01, HBA 8, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1
InChIKey: KOFFQBIUFZKYGX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.5, ALogP 5, HBA 7, HBD 1, PSA 95.71, QED 0.38
Compound (SMILES): Cc1csc2ncc(C(=O)NCCc3ccccc3)c(=O)n12
InChIKey: XTSLVSIRZNMMGB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.38, ALogP 2.04, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): Cc1nn(CCC#N)c2c1P(=S)(N1CCCC1)OC(c1ccc(F)cc1)=N2
InChIKey: WILYTSZUQRYOIG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.42, ALogP 3.38, HBA 6, HBD 0, PSA 66.44, QED 0.73
Compound (SMILES): CC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N
InChIKey: RMNPBYDOBFXBFH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 247.18, ALogP 0.35, HBA 3, HBD 2, PSA 81.99, QED 0.7
Compound (SMILES): N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1ccccc1F
InChIKey: GFEKLBDHBMNXSW-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 379.46, ALogP 4.04, HBA 4, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIKey: SKJLCBSCUZZXQE-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 380.9, ALogP 3, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)SC1=S
InChIKey: MVYAHKHKRGDCQD-LUAWRHEFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.47, ALogP 3.36, HBA 5, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1OC
InChIKey: YKTSNDNMDWNUOQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.35, ALogP 3.87, HBA 5, HBD 1, PSA 77.77, QED 0.71
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3ccc(Cl)cn3)nc2c1
InChIKey: QTYDPJJNZIIMOY-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 373.87, ALogP 4.33, HBA 5, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O
InChIKey: UFZGKGZGKBXPJC-LICLKQGHSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.49, ALogP 3.56, HBA 6, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1
InChIKey: BAMUIOBFYYNSKF-AMARQBPHSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  10700 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 522.99, ALogP 3.44, HBA 6, HBD 2, PSA 123.32, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(S)NC2CCCCC2)cc1
InChIKey: ZXRDXVAFRQBJQE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.46, ALogP 2.89, HBA 2, HBD 2, PSA 58.53, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21
InChIKey: ZJIPOGYQDTWVOR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 4.08, HBA 6, HBD 2, PSA 85.5, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: NMJGZBDETNIMOZ-ATVHPVEESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.41, ALogP 2.79, HBA 5, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C
InChIKey: LBZBKSKOQQMJKF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.54, ALogP 4.88, HBA 7, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCC(Cc3ccccc3)CC2)cc(Cl)c2cccnc12
InChIKey: OOEAPXRETVROJS-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 443.98, ALogP 6.03, HBA 4, HBD 1, PSA 49.25, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(C(=O)N1CCCCC1)c2NCCO
InChIKey: UTVVIDAQHAPKOL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 2.49, HBA 5, HBD 2, PSA 86.71, QED 0.73
Compound (SMILES): CCCOC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
InChIKey: IGODAMKJNDXLHY-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 366.45, ALogP 3.84, HBA 7, HBD 1, PSA 83.03, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cc(C)cc4s3)cc2)CC1
InChIKey: IMLVCASAGOAUAF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: UGCMUKUXNTUIEQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.8, ALogP 3.68, HBA 5, HBD 2, PSA 116.92, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccco1
InChIKey: CTPZVSOXBBLRFZ-BQYQJAHWSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 214.22, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIKey: OSMRQQWFFUNYPB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.96, ALogP 2.81, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3
InChIKey: BEDRASDCVGOBRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.28, ALogP 2.97, HBA 1, HBD 2, PSA 44.47, QED 0.6
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5cc(C(F)(F)F)ccc5c4O)c3)cc2C(F)(F)F)CC1
InChIKey: WYUZMROWCYDDMT-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 659.63, ALogP 6.93, HBA 6, HBD 3, PSA 97.8, QED 0.19
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C
InChIKey: BBGJEYUHOWOEBI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.23, ALogP 4.16, HBA 2, HBD 2, PSA 61.96, QED 0.82
Compound (SMILES): COc1cccc(OC)c1-c1nnc(-c2cn(C)c3ccccc23)o1
InChIKey: QUOJXZWKBRKFRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 3.91, HBA 6, HBD 0, PSA 62.31, QED 0.57
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1cc2c(s1)CCC2)C1CCS(=O)(=O)C1
InChIKey: RDUQAOLDJRZPCF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 26581 nM (pChEMBL 4.579999923706055)
Descriptors: MW 399.53, ALogP 2.07, HBA 6, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIKey: OVYGUOGQNYMHFO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.51, ALogP 3.02, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): CC1CCc2c(sc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)c2C#N)C1
InChIKey: JSHUSAUTBUYTBE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.5, ALogP 4.87, HBA 5, HBD 1, PSA 70.71, QED 0.7
Compound (SMILES): CCOC(=O)COc1cc(-n2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)c(Cl)cc1Cl
InChIKey: KWISDASFZXTVCV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.35, ALogP 4.31, HBA 8, HBD 1, PSA 91.78, QED 0.39
Compound (SMILES): CC(C)(C)n1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: JRPWIKCYHWOKAZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.54, ALogP 3.34, HBA 6, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c1
InChIKey: HUHZIRSZYVAGQV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.56, ALogP 5.59, HBA 8, HBD 2, PSA 85.37, QED 0.38
Compound (SMILES): CC(=O)c1c(COC(=O)c2ccncc2)nc2ccccc2[n+]1[O-]
InChIKey: KXXUNUSANFYXBB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.31, ALogP 1.82, HBA 6, HBD 0, PSA 96.09, QED 0.31
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5cc[nH]cc-5n4)cc3)CC2)c1
InChIKey: BYZCCTRYGXVFHH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.6, ALogP 4.78, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1CCOCC1
InChIKey: QAXYUSADKGYMNZ-CPNJWEJPSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.41, ALogP 2.73, HBA 5, HBD 1, PSA 99.86, QED 0.6
Compound (SMILES): CSCc1nc(O)c2c(C)c(C(=O)Nc3nc(C)cs3)sc2n1
InChIKey: FACMTRFGUZIYSZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3887.63 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.49, ALogP 3.59, HBA 8, HBD 2, PSA 88, QED 0.73
Compound (SMILES): COc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1OC
InChIKey: BAIRDSZZLQZRND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.41, ALogP 4.04, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)/C=C/c2cccs2)c1
InChIKey: YWMIABYOGPDAMX-PKNBQFBNSA-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 378.52, ALogP 3.74, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIKey: WDJCOQCXMCIUHQ-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 350.4, ALogP 3.21, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)c1
InChIKey: DFINJOFCTCSTNQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.52, ALogP 2.67, HBA 6, HBD 3, PSA 124.62, QED 0.54
Compound (SMILES): CCc1cccc2c(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)c[nH]c12
InChIKey: WHHSQIIMIVBFJT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.43, ALogP 3.28, HBA 7, HBD 1, PSA 94.92, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3C)cs2)cc1
InChIKey: XQOQUQBHKVSYKJ-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 394.53, ALogP 4.68, HBA 8, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): Cc1c(NN=C2C(=O)NC(=S)NC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: BRCQJROTFPKKLY-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 358.38, ALogP -0.22, HBA 8, HBD 3, PSA 109.52, QED 0.52
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: KJSLDZBXIZZBKK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 3.8, HBA 4, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIKey: SXSPVZJAPCNBIB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.38, ALogP 4.19, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1nc(C)n(CC(O)COc2ccc3cc(Br)ccc3c2)n1
InChIKey: BDTADVQLXVDSMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.25, ALogP 3.25, HBA 5, HBD 1, PSA 60.17, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(S)=Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1
InChIKey: RJACVGXYIILRPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.63, ALogP 4.13, HBA 6, HBD 1, PSA 53.43, QED 0.35
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cs2)cc1
InChIKey: RHRXRBHBPMXPKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.59, ALogP 6.27, HBA 8, HBD 1, PSA 68.52, QED 0.28
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4)cs3)cc2)no1
InChIKey: NCNXQGSUYOJLTO-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.5, ALogP 4.36, HBA 8, HBD 3, PSA 117.35, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: SGBBRKAISVWHMV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 2.97, HBA 5, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C1CCCN(C(=O)c2cc3sccc3n2C)C1
InChIKey: RGDVXUUUSIMRPJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.58, ALogP 4.23, HBA 4, HBD 1, PSA 54.34, QED 0.65
Compound (SMILES): CCSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: ZVXDKXMLYYUAIV-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 275.16, ALogP 4.16, HBA 4, HBD 0, PSA 38.92, QED 0.79
Compound (SMILES): COc1cc(C2c3c(O)nc(O)nc3Nc3ccc4ccccc4c32)cc(OC)c1OC
InChIKey: JZLFLEYOGORZJJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.45, ALogP 4.3, HBA 8, HBD 3, PSA 105.96, QED 0.39
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1c[nH]c2ccccc12
InChIKey: CYFHHWFSOJXAJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.47, ALogP 5.12, HBA 5, HBD 1, PSA 67.75, QED 0.23
Compound (SMILES): Cc1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1
InChIKey: GLCNSQWOANYMNW-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 306.02, ALogP 5.77, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)sc2-c2ccccc2)cc1C
InChIKey: LWBBUCGSHRGUKW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.4, ALogP 4.68, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Br)o4)cc3)sc2c1
InChIKey: FEUSUMOGHXMVBM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.33, ALogP 5.42, HBA 6, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): SC1=NC(c2cccs2)=CC(c2ccc(Br)cc2)N1
InChIKey: QGFRSHALIWYLOH-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 351.29, ALogP 4.48, HBA 3, HBD 2, PSA 24.39, QED 0.77
Compound (SMILES): COC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccccc1F
InChIKey: GBJODYXLOLVZBD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.55, ALogP 3.11, HBA 9, HBD 1, PSA 125.26, QED 0.5
Compound (SMILES): Cc1cccc(NC(S)=NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)c1
InChIKey: HBPUWLQFICXANP-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 409.54, ALogP 4.53, HBA 2, HBD 2, PSA 70.89, QED 0.38
Compound (SMILES): CCOC(=O)c1c(N)sc(N)c1C(=O)OCC
InChIKey: UCZCHDINMZWYIQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 258.3, ALogP 1.27, HBA 7, HBD 2, PSA 104.64, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIKey: MYWRFFKONORMFJ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.41, ALogP 2.54, HBA 7, HBD 2, PSA 124.82, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1N
InChIKey: JWQRMNHUGKWBQW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.3, ALogP 2.16, HBA 6, HBD 1, PSA 82.51, QED 0.74
Compound (SMILES): COC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC)c3c2)c(C)o1
InChIKey: RKEHNDHIIBVEJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.35, ALogP 3.79, HBA 7, HBD 0, PSA 88.11, QED 0.64
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2ccccc2n1
InChIKey: WBPMVMZIBDGXGE-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 409.51, ALogP 4.05, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2
InChIKey: OUHUESWMOHSZIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.47, ALogP 2.75, HBA 7, HBD 1, PSA 83.6, QED 0.68
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccc(Cl)cc1
InChIKey: ZKGVQHCNBPZYLC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 313.74, ALogP 3.99, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): CCNc1sc(C(=O)c2cccs2)c(N)c1-c1nc2ccccc2s1
InChIKey: YARWAOOHYQHUQY-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 385.54, ALogP 5.33, HBA 7, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): C=CCSc1nc(NC)c2sccc2n1
InChIKey: CNEBHCWOAZWJMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.35, ALogP 3.01, HBA 5, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): CN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)CC1COCCO1
InChIKey: NJPYPBRTHCCIND-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.46, ALogP 3.1, HBA 6, HBD 0, PSA 60.62, QED 0.63
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccccc3Br)o1)n2CC
InChIKey: ZTDQLHZPCSQBJA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.33, ALogP 4.4, HBA 6, HBD 1, PSA 85.82, QED 0.47
Compound (SMILES): Cc1ccsc1C(=O)OCc1csc(-c2ccccc2)n1
InChIKey: LZOCRTGDFVXVLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.42, ALogP 4.54, HBA 5, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccccc3)c2cc1OC
InChIKey: OGBSYIBKUOKZLS-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 413.45, ALogP 5.41, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3ccccc3)nn2c1=O
InChIKey: BBQBGDFXAHCMMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.46, ALogP 2.82, HBA 8, HBD 0, PSA 77.22, QED 0.53
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1O
InChIKey: BHSDAEPNILGNLG-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 412.43, ALogP 2.01, HBA 7, HBD 5, PSA 136.72, QED 0.33
Compound (SMILES): O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O
InChIKey: SEIFYKVCGHTWKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.45, ALogP 3.66, HBA 8, HBD 2, PSA 144.43, QED 0.23
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1OC
InChIKey: ZILGSWPMQHJJLH-QNGOZBTKSA-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 493.54, ALogP 3.02, HBA 7, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): Cl.O=C(CN1CCN(c2ncccn2)CC1)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: IVGMNWHBGKPRLF-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 405.48, ALogP 2.97, HBA 5, HBD 0, PSA 52.57, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(F)c2)n1
InChIKey: ZHFZNSQNUXYTGP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.5, ALogP 5.71, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIKey: UQXFDVVRRYFPGI-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 409.83, ALogP 3.1, HBA 6, HBD 1, PSA 86.24, QED 0.55