lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(/C=N/c2cc(O)nc(S)n2)coc2c1ccc1ccccc12
InChIKey: UAYMKVKOOQOLLF-UFWORHAWSA-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 349.37, ALogP 3.48, HBA 7, HBD 2, PSA 88.58, QED 0.25
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccn1
InChIKey: ZPKIMNZDSKCKBM-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.27, ALogP 1.52, HBA 6, HBD 1, PSA 106.72, QED 0.49
Compound (SMILES): COc1cc(/C=N/NC(=O)Cc2csc(N3CCOCC3)n2)cc(OC)c1O
InChIKey: HJULBRYZYXNOCW-VXLYETTFSA-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 406.46, ALogP 1.4, HBA 9, HBD 2, PSA 105.51, QED 0.53
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/N1CCOCC1
InChIKey: IXVOERMHLPAIBO-MHWRWJLKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 331.33, ALogP 1.46, HBA 8, HBD 1, PSA 106.02, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C#N)cc1)c1ccccc1OC(F)F
InChIKey: LNNCXTVBMKJKAP-WSDLNYQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.33, ALogP 3.08, HBA 5, HBD 1, PSA 83.71, QED 0.61
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2ccc[nH]2)c1
InChIKey: PHLCBBNIZKAAQP-MFOYZWKCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.31, ALogP 1.89, HBA 3, HBD 3, PSA 69.28, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIKey: XEPUYNCNPCIANN-RGVLZGJSSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.34, ALogP 3.05, HBA 4, HBD 2, PSA 75.71, QED 0.57
Compound (SMILES): CCN1CCN(/C=N/c2nc3c(s2)CCCC3)CC1
InChIKey: REKZQHGSLDPAMG-RVDMUPIBSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 278.42, ALogP 2.32, HBA 4, HBD 0, PSA 31.73, QED 0.63
Compound (SMILES): CC/C(=N\NC(=S)Nc1cc(C)ccc1C)c1ccc(OC(F)F)cc1
InChIKey: NNPZJJMJXISPLB-XQNSMLJCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.46, ALogP 5.01, HBA 3, HBD 2, PSA 45.65, QED 0.42
Compound (SMILES): Cc1cs/c(=N/C(=S)Nc2ccccc2)n1C
InChIKey: KOKFXPFIJLSBNY-WYMLVPIESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.39, ALogP 2.69, HBA 3, HBD 1, PSA 29.32, QED 0.8
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2ccc3c(c2)OCO3)nnn1-c1nonc1N
InChIKey: VDWUDELOQGIBNY-NGYBGAFCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.36, ALogP 0.85, HBA 11, HBD 2, PSA 155.57, QED 0.48
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)cc1
InChIKey: VOTSMEYTINJVEA-LSFURLLWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.57, ALogP 2.46, HBA 12, HBD 2, PSA 149.47, QED 0.39
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccc(F)cc2)n1
InChIKey: JIGCQFPXRCVCKA-CXUHLZMHSA-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 257.27, ALogP 2.29, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC(C)C)C1c1ccco1
InChIKey: AEDSOYQNRBGKFU-PTNGSMBKSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  3451 nM (pChEMBL 5.461999893188477)
Descriptors: MW 470.5, ALogP 1.51, HBA 10, HBD 1, PSA 126.9, QED 0.54
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1ccc(Cl)cc1
InChIKey: FZKQUONUTNUPOI-GHRIWEEISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.7, ALogP 3.93, HBA 5, HBD 1, PSA 88.87, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccccc1OCC(=O)N1CCCC1)C(=O)Nc1ccccc1F
InChIKey: XASZQGNYHHWPOW-YDZHTSKRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.42, ALogP 1.92, HBA 5, HBD 2, PSA 100.1, QED 0.43
Compound (SMILES): CCCOc1ccc(/C=N/O)cc1
InChIKey: PGAYBBCKROPVLT-DHZHZOJOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 179.22, ALogP 2.28, HBA 3, HBD 1, PSA 41.82, QED 0.44
Compound (SMILES): O=C(CSCc1ccccc1)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: LRXGDUFDVXJPBK-BUVRLJJBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.55, ALogP 3.46, HBA 5, HBD 1, PSA 71, QED 0.49
Compound (SMILES): CC(/C=N/n1c(S)nnc1C1CCCCC1)=C\c1ccccc1
InChIKey: DYJLDAJLALHJNM-QQWZAAIYSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 326.47, ALogP 4.55, HBA 5, HBD 1, PSA 43.07, QED 0.66
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIKey: JYDBWIDHTFOVFZ-LPYMAVHISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.44, ALogP 2.77, HBA 7, HBD 2, PSA 109.1, QED 0.4
Compound (SMILES): O=C(CSc1ncccn1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: QJNGYQVKFDZIPX-LZYBPNLTSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.33, ALogP 1.63, HBA 7, HBD 1, PSA 110.38, QED 0.28
Compound (SMILES): CCN1CCCCC(=N/O)/C(=N/O)CCCC1
InChIKey: RAKNVXNDFBGSEL-HEEUSZRZSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.33, ALogP 2.32, HBA 5, HBD 2, PSA 68.42, QED 0.55
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2c[nH]nc2-c2ccccc2)n1
InChIKey: CSRIBYVDPVHTBM-VCHYOVAHSA-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 292.35, ALogP 2.93, HBA 5, HBD 2, PSA 78.85, QED 0.57
Compound (SMILES): CCC(C)NC(=O)CO/N=C/c1ccc(C(=O)OC)cc1
InChIKey: IJHTTWDBWHRMND-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 1.74, HBA 5, HBD 1, PSA 76.99, QED 0.47
Compound (SMILES): COc1ccc(CNC(=S)N/N=C/c2ccncc2)cc1
InChIKey: NVFQYYMZGDABQG-WOJGMQOQSA-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 300.39, ALogP 2.09, HBA 4, HBD 2, PSA 58.54, QED 0.5
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1
InChIKey: JIBZAANPKCJDFH-CXUHLZMHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.35, ALogP 2.41, HBA 4, HBD 4, PSA 93.95, QED 0.39
Compound (SMILES): NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1cccc(Cl)c1
InChIKey: OCVTZBWTLWSFBB-HEHNFIMWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.75, ALogP 2.43, HBA 4, HBD 2, PSA 97.69, QED 0.72
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C
InChIKey: WCDWVKDIUPIWPS-RELWKKBWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.42, ALogP 1.78, HBA 7, HBD 0, PSA 101.75, QED 0.5
Compound (SMILES): O=C1CS/C(=N\N=C\c2ccccc2Cl)N1CC1CC1
InChIKey: ANDUVYNZVGXDHE-WSVCNVBYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 307.81, ALogP 3.02, HBA 4, HBD 0, PSA 45.03, QED 0.63
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C(\C)c1ccccc1O)S(=O)(=O)c1ccc(C)cc1
InChIKey: TXNAQDMOSHXNBA-XIEYBQDHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.55, ALogP 3.44, HBA 6, HBD 2, PSA 108.3, QED 0.39
Compound (SMILES): COc1cc(/C=N/Nc2n[nH]c3c4ccccc4nc-3n2)ccc1O
InChIKey: YMTMOLJCTPWEQA-GIJQJNRQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.34, ALogP 2.62, HBA 7, HBD 3, PSA 108.31, QED 0.39
Compound (SMILES): NC(=S)N/N=C/c1ccc(/C=N/NC(N)=S)cc1
InChIKey: VTZWNSAFVYMODF-ACFHMISVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.38, ALogP 0.02, HBA 4, HBD 4, PSA 100.82, QED 0.35
Compound (SMILES): CCCNc1c(N)c(=O)oc2ccccc12
InChIKey: NEAMINJJMHOPMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.26, ALogP 2.2, HBA 4, HBD 2, PSA 68.26, QED 0.77
Compound (SMILES): COc1ccc(CCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1OC
InChIKey: IINNUHSWUYWCJS-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 370.36, ALogP 3.37, HBA 7, HBD 1, PSA 103.84, QED 0.39
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccc(N2CCOCC2)o1
InChIKey: SYDOJZXAQGNGEP-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.38, ALogP 1.95, HBA 6, HBD 1, PSA 76.3, QED 0.64
Compound (SMILES): COCCNC(=O)C/C(C)=N/NC(=O)C(=O)NC1CCCCC1
InChIKey: WYNSKWHVSWFFFZ-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 0.08, HBA 5, HBD 3, PSA 108.89, QED 0.27
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccc([N+](=O)[O-])o1
InChIKey: DCCKNHAUKSMADT-KTKRTIGZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.24, ALogP 1.33, HBA 6, HBD 0, PSA 90.64, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1
InChIKey: LQJPHZXMKIKHNK-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.41, ALogP 3.39, HBA 5, HBD 1, PSA 53.41, QED 0.66
Compound (SMILES): CCOC(=O)C(/C=N/c1cccc(N)n1)=C(/O)OCC
InChIKey: BVHLGDCESPCKIA-DUFKSJPMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP 1.74, HBA 7, HBD 2, PSA 107.03, QED 0.36
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIKey: WTRKEGRJMVOHPV-ZBJSNUHESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.48, ALogP 3.75, HBA 6, HBD 1, PSA 71.36, QED 0.6
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: BICVTMMKLQUWNP-ZVHZXABRSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.42, ALogP 4.07, HBA 7, HBD 0, PSA 99.62, QED 0.27
Compound (SMILES): O=C(CC1SC(N/N=C/c2cccnc2)=NC1=O)Nc1ccccc1
InChIKey: ZFKXGXYATMMFQR-YBFXNURJSA-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 353.41, ALogP 2.03, HBA 6, HBD 2, PSA 95.81, QED 0.63
Compound (SMILES): CCCCCCCNC(=O)C1CC(=O)N(C)/C(=N/c2ccc(OC)cc2)S1
InChIKey: QXVNYGOVPQWLGF-XDOYNYLZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.54, ALogP 3.73, HBA 5, HBD 1, PSA 71, QED 0.65
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(-n2cnnn2)cc1
InChIKey: QXZACYRFEJAGJY-QGMBQPNBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.19, ALogP 2.73, HBA 6, HBD 1, PSA 85.06, QED 0.57
Compound (SMILES): Fc1ccccc1/C=N/n1cnnc1
InChIKey: DACQSBICSOCPMJ-WLRTZDKTSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 190.18, ALogP 1.3, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): COc1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)c(OC)c1
InChIKey: QQSLNVHVHGNFIY-KEBDBYFISA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 340.38, ALogP 2.23, HBA 5, HBD 0, PSA 68.2, QED 0.48
Compound (SMILES): Oc1ccc(/C=N/N2CCN(c3ccc(F)cc3)CC2)c(O)c1
InChIKey: BFAABKVFIIAOOJ-XDHOZWIPSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.35, ALogP 2.39, HBA 5, HBD 2, PSA 59.3, QED 0.85
Compound (SMILES): Oc1ccc(/C=N/N2CCC(c3ccccc3)CC2)c(O)c1
InChIKey: NWSFUOLAJZBQND-CPNJWEJPSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.31, HBA 4, HBD 2, PSA 56.06, QED 0.85
Compound (SMILES): Cc1ncc(CCP(=O)(O)O)c(C=O)c1O
InChIKey: LTUHULTYAHVJIP-UHFFFAOYSA-N
Target: Chronophin (SINGLE PROTEIN), Mus musculus
UniProt: P60487
Assay: Inhibition of recombinant mouse brain PDXP expressed in Escherichia coli BL21 (DE3) cells assessed as pyridoxal 5' phosphate dephosphorylation preincubated for 4 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.17, ALogP 0.63, HBA 4, HBD 3, PSA 107.72, QED 0.53
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: YGKGINZAHYHTNB-JLHYYAGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 398.41, ALogP 4.85, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): Cc1cccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)c1
InChIKey: KLBZFFBZZNRWHN-FMIVXFBMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.44, ALogP 5.16, HBA 4, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): COc1cccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)c1
InChIKey: YSRBGDXECCKJDL-FMIVXFBMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.44, ALogP 4.86, HBA 5, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3cccc(OC(F)(F)F)c3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: FILAHCUVFQHVJP-DHZHZOJOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 482.41, ALogP 5.75, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: FTPRLOVFDBHEGL-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.4, ALogP 4.99, HBA 4, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(Cl)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: IDOHOCLPXMRCKY-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 432.86, ALogP 5.51, HBA 4, HBD 2, PSA 87.74, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(C(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: GVVFYPITZWHERL-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 466.41, ALogP 5.87, HBA 4, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): COc1ccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIKey: QHSSXUGHNFMAEJ-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 428.44, ALogP 4.86, HBA 5, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: HUSDEJUFHSWBRQ-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 482.41, ALogP 5.75, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(F)cc3F)c(=O)oc3cc(O)ccc23)cc1
InChIKey: NINKWPYOVNOUIV-BJMVGYQFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.39, ALogP 5.13, HBA 4, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(F)cc3Cl)c(=O)oc3cc(O)ccc23)cc1
InChIKey: PKTMZEWRRKDVGK-BJMVGYQFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 450.85, ALogP 5.65, HBA 4, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): COc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: NPWWPKYLUJXSNI-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.43, ALogP 5, HBA 5, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: OESYVSZPQCBFQS-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 430.43, ALogP 5.3, HBA 4, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: FNYKNJYIVCTUSQ-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 446.89, ALogP 5.82, HBA 4, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: ONTJNLUYMAATNS-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.44, ALogP 6.06, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): Cc1cc(F)ccc1-c1c(-c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: QVBLSFKMAWYOJB-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 416.4, ALogP 5.38, HBA 4, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: OIMRVAOKBZRYOZ-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 432.4, ALogP 5.5, HBA 5, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: SGOPFRYXITYBBT-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 498.41, ALogP 6.26, HBA 6, HBD 2, PSA 106.2, QED 0.24
Compound (SMILES): Cc1cc(F)ccc1-c1c(Nc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: PYINLMHQIXQJAU-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.42, ALogP 5.45, HBA 5, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): Cc1cc(F)ccc1-c1c(N(C)c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: MXKFWFABWNUKCB-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 445.45, ALogP 5.48, HBA 5, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2c(F)cc(O)cc2oc1=O
InChIKey: GEMJCFOWLWNFJD-RMKNXTFCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.42, ALogP 5.44, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2cc(F)c(O)cc2oc1=O
InChIKey: GQAGDVMQHARMBK-RUDMXATFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.39, ALogP 5.64, HBA 5, HBD 2, PSA 96.97, QED 0.3
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)c(F)c2oc1=O
InChIKey: XPSHNFWXFJXFDK-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 450.39, ALogP 5.64, HBA 5, HBD 2, PSA 96.97, QED 0.3
Compound (SMILES): Cc1cc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1O
InChIKey: KCFNISAIRYHDET-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.44, ALogP 6.06, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): Cc1c(O)ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12
InChIKey: SAHJLVJUVDVFLR-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 496.44, ALogP 6.06, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3ccccc23)cc1
InChIKey: CPPVQJPXBMAERF-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.41, ALogP 6.05, HBA 4, HBD 1, PSA 76.74, QED 0.28
Compound (SMILES): Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(CO)cc2oc1=O
InChIKey: PZZCFMSSLOYEMJ-YRNVUSSQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.46, ALogP 5.09, HBA 4, HBD 2, PSA 87.74, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(C(F)F)cc2oc1=O
InChIKey: WZPKCSRWKGDRJH-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 464.44, ALogP 6.53, HBA 3, HBD 1, PSA 67.51, QED 0.26
Compound (SMILES): COc1ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1
InChIKey: DROWJRJEDYDBRS-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.44, ALogP 6.06, HBA 5, HBD 1, PSA 85.97, QED 0.25
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(F)ccc23)cc1
InChIKey: QVVVXUIKYFXLSM-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.4, ALogP 6.19, HBA 4, HBD 1, PSA 76.74, QED 0.2
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
InChIKey: GUTYUCQVLRHHTF-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 416.4, ALogP 5.8, HBA 4, HBD 1, PSA 76.74, QED 0.33
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
InChIKey: BWUMNOKLUCGAHO-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.41, ALogP 6.56, HBA 5, HBD 1, PSA 85.97, QED 0.25
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: VLKFDSJKJBZOFE-GUBZILKMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 471.36, ALogP -1.45, HBA 8, HBD 8, PSA 262.88, QED 0.09
Compound (SMILES): NCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: OZFJRKAKSNINHF-KKUMJFAQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 584.52, ALogP -0.77, HBA 9, HBD 9, PSA 291.98, QED 0.05
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChIKey: RHOKGKWGPOEIFI-JYJNAYRXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 593.45, ALogP 0.16, HBA 8, HBD 8, PSA 265.96, QED 0.08
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChIKey: IZLOSIXADNUSCM-ACRUOGEOSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 706.61, ALogP 0.84, HBA 9, HBD 9, PSA 295.06, QED 0.05
Compound (SMILES): N[C@@H](CCC(=O)N1C[C@H](OP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C[C@H]1C(=O)O)C(=O)O
InChIKey: LAHCVWPGHBQVRJ-KATARQTJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 469.34, ALogP -1.74, HBA 8, HBD 7, PSA 254.09, QED 0.15
Compound (SMILES): NCCCCCC(=O)N[C@@H](CCC(=O)N1C[C@H](OP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C[C@H]1C(=O)O)C(=O)O
InChIKey: SACRZILNWJGLCX-QPSCCSFWSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 582.5, ALogP -1.07, HBA 9, HBD 8, PSA 283.19, QED 0.07
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)c2ccc(F)cc2)C(=O)O)C1)C(=O)O
InChIKey: VSPWKHJHHYARFJ-UGUYLWEFSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 591.44, ALogP -0.13, HBA 8, HBD 7, PSA 257.17, QED 0.13
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)O[C@H]1C[C@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)c2ccc(F)cc2)C(=O)O)C1)C(=O)O
InChIKey: VSPWKHJHHYARFJ-YHUYYLMFSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 591.44, ALogP -0.13, HBA 8, HBD 7, PSA 257.17, QED 0.13
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)CCCCCNC(=O)c2ccc(F)cc2)C(=O)O)C1)C(=O)O
InChIKey: GCXKKHJZRJYMFZ-ANULTFPQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 704.6, ALogP 0.54, HBA 9, HBD 8, PSA 286.27, QED 0.06
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)O[C@H]1C[C@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)CCCCCNC(=O)c2ccc(F)cc2)C(=O)O)C1)C(=O)O
InChIKey: GCXKKHJZRJYMFZ-XSDIEEQYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) incubated for 15 mins using PABGgG substrate by HPLC method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 704.6, ALogP 0.54, HBA 9, HBD 8, PSA 286.27, QED 0.06
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC(C)C)n2)cc1OC
InChIKey: YYUJICZJVAKSLQ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 458.56, ALogP 2.43, HBA 8, HBD 1, PSA 111.47, QED 0.61
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC(C)(C)C)n2)cc1OC
InChIKey: OXAPSFOXACAZDS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 472.59, ALogP 2.82, HBA 8, HBD 1, PSA 111.47, QED 0.63
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)N3CCCCC3)n2)cc1OC
InChIKey: SYTJJVMVGIZWPS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.6, ALogP 2.92, HBA 8, HBD 0, PSA 102.68, QED 0.57
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCCC3)n2)cc1OC
InChIKey: CNOYCIWQIHMDEN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.63, ALogP 3.36, HBA 8, HBD 1, PSA 111.47, QED 0.56
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CC3)n2)cc1OC
InChIKey: WDRJZVAORNSMHB-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.55, ALogP 2.19, HBA 8, HBD 1, PSA 111.47, QED 0.62
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)N(C)C3CCCC3)n2)cc1OC
InChIKey: MPEYFDCSLDLQIK-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.63, ALogP 3.31, HBA 8, HBD 0, PSA 102.68, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)co2)cc1OC
InChIKey: XJAGIPUOPSDVMZ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.61, ALogP 4.51, HBA 6, HBD 1, PSA 93.9, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)no2)cc1OC
InChIKey: KQCRREKVRMXPJP-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.61, ALogP 4.51, HBA 6, HBD 1, PSA 93.9, QED 0.56
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cc1ccccc1)C1CCCCC1
InChIKey: GLXXESPASNDZPB-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 356.51, ALogP 3.84, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): COc1ccc(-c2nc(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)cs2)cc1OC
InChIKey: OJUHJIJXTYONBF-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 499.68, ALogP 4.98, HBA 6, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)n2)c1
InChIKey: IIYFFGLJPPHUAX-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.58, ALogP 2.96, HBA 7, HBD 1, PSA 102.24, QED 0.66
Compound (SMILES): COc1ccccc1-c1nnn(CC(=O)N(C2CCCCC2)C(C)C(=O)NC2CCCC2)n1
InChIKey: ZJIZWTADKHNLKP-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.58, ALogP 2.96, HBA 7, HBD 1, PSA 102.24, QED 0.66
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccccc2Cl)n1)C1CCCCC1
InChIKey: SMBXTNLZRHYFQI-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 458.99, ALogP 3.6, HBA 6, HBD 1, PSA 93.01, QED 0.68