lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NCc4ccccc4)cc3)cs2)ccn1
InChIKey: BAQOAQCINMPNGC-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.54, ALogP 6.44, HBA 4, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NCC4CC4)cc3)cs2)ccn1
InChIKey: FMHQDMWHNYEVMV-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 349.5, ALogP 5.65, HBA 4, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NC(C)=O)cc3)cs2)ccn1
InChIKey: LZVRJUVBTQEBPU-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.45, ALogP 4.78, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1
InChIKey: OWAXXHRQPWGNTG-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.5, ALogP 4.2, HBA 5, HBD 1, PSA 71.95, QED 0.7
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)cs2)ccn1
InChIKey: ZCGDBTRLAJNWHJ-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.6, ALogP 5.69, HBA 6, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cs2)ccn1
InChIKey: PSIIDDOTVGEEHU-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.6, ALogP 5.93, HBA 5, HBD 1, PSA 71.95, QED 0.38
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cs2)ccn1
InChIKey: ATBCYIUPIXGWGZ-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.53, ALogP 6.17, HBA 5, HBD 1, PSA 64.11, QED 0.56
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1CN(C)CC(O)COc1ccccc1
InChIKey: WITPFRNFEGTONT-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.5, ALogP 3.42, HBA 5, HBD 1, PSA 50.52, QED 0.62
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccccc1
InChIKey: LPMOTVJHIAHCNT-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 413.95, ALogP 4.07, HBA 5, HBD 1, PSA 50.52, QED 0.57
Compound (SMILES): COCCc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: JSFPIKWBDVQMEC-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 472.03, ALogP 4.26, HBA 6, HBD 1, PSA 59.75, QED 0.43
Compound (SMILES): COc1ccccc1OCC(O)CN(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C
InChIKey: JIVNADXFRMEDNH-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 443.98, ALogP 4.08, HBA 6, HBD 1, PSA 59.75, QED 0.51
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIKey: VYEZMJXAJMMPSX-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 423.56, ALogP 3.82, HBA 6, HBD 1, PSA 59.75, QED 0.51
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1
InChIKey: MPCVRVWGWONZFJ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 437.58, ALogP 4.13, HBA 6, HBD 1, PSA 59.75, QED 0.49
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3OC)c2C)cc1
InChIKey: YANZXFZVFXTTPR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.58, ALogP 3.83, HBA 7, HBD 1, PSA 68.98, QED 0.45
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccc(OC)cc3)c2C)cc1
InChIKey: UYXSAJPOOAJSMZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 453.58, ALogP 3.83, HBA 7, HBD 1, PSA 68.98, QED 0.45
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1
InChIKey: SGRLHBWTCNLAPB-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 441.55, ALogP 3.96, HBA 6, HBD 1, PSA 59.75, QED 0.49
Compound (SMILES): CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: UOKIJOWYTBNPIM-OAQYLSRUSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 458, ALogP 4.47, HBA 6, HBD 1, PSA 59.75, QED 0.46
Compound (SMILES): CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: UOKIJOWYTBNPIM-NRFANRHFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 458, ALogP 4.47, HBA 6, HBD 1, PSA 59.75, QED 0.46
Compound (SMILES): CCOc1ccc(OCC(CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1
InChIKey: XUSHRWKGYJCOBK-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.03, ALogP 5.13, HBA 6, HBD 0, PSA 48.75, QED 0.37
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1
InChIKey: LUVICFGBNADBEB-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 458, ALogP 4.47, HBA 6, HBD 1, PSA 59.75, QED 0.46
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1
InChIKey: BYSUKBWJCOIBPG-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 492.45, ALogP 5.13, HBA 6, HBD 1, PSA 59.75, QED 0.4
Compound (SMILES): C=Cc1ccccc1Cn1nc(C)c(CN(C)CC(O)COc2ccc(OCC)cc2)c1C
InChIKey: QNELBWWOJJNNKD-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 449.6, ALogP 4.46, HBA 6, HBD 1, PSA 59.75, QED 0.44
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3C(F)(F)F)c2C)cc1
InChIKey: SPHSDWQWEHPJGB-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 491.55, ALogP 4.84, HBA 6, HBD 1, PSA 59.75, QED 0.42
Compound (SMILES): C=CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3C=C)c2C)cc1
InChIKey: VYEMMWLYLIPJES-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 461.61, ALogP 4.63, HBA 6, HBD 1, PSA 59.75, QED 0.38
Compound (SMILES): C=CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: CXHYIMIOOYUOLX-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.01, ALogP 4.64, HBA 6, HBD 1, PSA 59.75, QED 0.39
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccc(Cl)cc1
InChIKey: PDFAUYXBJDPBCE-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 448.39, ALogP 4.73, HBA 5, HBD 1, PSA 50.52, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@@H](O)COc1ccc(Cl)cc1
InChIKey: PDFAUYXBJDPBCE-HXUWFJFHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 448.39, ALogP 4.73, HBA 5, HBD 1, PSA 50.52, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@H](O)COc1ccc(Cl)cc1
InChIKey: PDFAUYXBJDPBCE-FQEVSTJZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 448.39, ALogP 4.73, HBA 5, HBD 1, PSA 50.52, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccc(Cl)c(Cl)c1
InChIKey: ZLIBIZHOQBNCBO-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.84, ALogP 5.38, HBA 5, HBD 1, PSA 50.52, QED 0.44
Compound (SMILES): C=Cc1ccccc1Cn1nc(C)c(CN(C)CC(O)COc2ccc(Cl)cc2)c1C
InChIKey: ZZQSFFVARQHGNE-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 439.99, ALogP 4.72, HBA 5, HBD 1, PSA 50.52, QED 0.5
Compound (SMILES): Cc1nn(Cc2ccccc2C(F)(F)F)c(C)c1CN(C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIKey: SBFIOSDRDYETRF-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 515.5, ALogP 5.46, HBA 5, HBD 1, PSA 50.52, QED 0.38
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIKey: VSMUWBQSCQIYHT-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 481.95, ALogP 5.09, HBA 5, HBD 1, PSA 50.52, QED 0.46
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)COc1ccc(C#N)cc1
InChIKey: XYKRRSKYFPOBFH-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 438.96, ALogP 3.95, HBA 6, HBD 1, PSA 74.31, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCNC(=O)CCCC(=O)Nc2ccc(C3=NN=C(c4ccccn4)[C@@H]4CCC[C@@H](OCC[19F])CC[C@@H]34)nc2)NC1=O
InChIKey: IJBAFUUBLIYJHQ-CZFZYNMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125]I-echistatin from alphaVbeta3 integrin expressed in human U87MG cells by competitive binding assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1111.25
Compound (SMILES): CCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1
InChIKey: OPJSKZRTMIEYEO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 327.39, ALogP 3.61, HBA 5, HBD 0, PSA 78.29, QED 0.72
Compound (SMILES): CCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1
InChIKey: RGDKPUSXAQXYAG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 369.47, ALogP 4.78, HBA 5, HBD 0, PSA 78.29, QED 0.54
Compound (SMILES): CCCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1
InChIKey: BZNWWSOUHIXXLQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 383.5, ALogP 5.17, HBA 5, HBD 0, PSA 78.29, QED 0.48
Compound (SMILES): CCCCCCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1
InChIKey: UPVPIMIFHGJYCY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 16020 nM (pChEMBL 4.789999961853027)
Descriptors: MW 425.58, ALogP 6.34, HBA 5, HBD 0, PSA 78.29, QED 0.32
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(C3CCCCC3)nn2)cc1
InChIKey: OYHSMPDYVHVFKI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 367.46, ALogP 4.71, HBA 5, HBD 0, PSA 78.29, QED 0.67
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(-c3ccccc3)nn2)cc1
InChIKey: OBPKMGPMHYWABC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 361.41, ALogP 4.33, HBA 5, HBD 0, PSA 78.29, QED 0.54
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(COc3ccccc3)nn2)cc1
InChIKey: JYXLQQLXVBEXBH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 391.43, ALogP 4.24, HBA 6, HBD 0, PSA 87.52, QED 0.49
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(COc3ccc(Cl)cc3)nn2)cc1
InChIKey: QANRBAAREANPGF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 16110 nM (pChEMBL 4.789999961853027)
Descriptors: MW 425.88, ALogP 4.89, HBA 6, HBD 0, PSA 87.52, QED 0.44
Compound (SMILES): N#Cc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1
InChIKey: UQMNIJSPGQKMFC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 416.44, ALogP 4.11, HBA 7, HBD 0, PSA 111.31, QED 0.47
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(COc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIKey: QORDRHNJCSQSOE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436.43, ALogP 4.15, HBA 8, HBD 0, PSA 130.66, QED 0.31
Compound (SMILES): Cc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1
InChIKey: RJDYVHKSHJZVQL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.46, ALogP 4.55, HBA 6, HBD 0, PSA 87.52, QED 0.47
Compound (SMILES): COc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1
InChIKey: MZVZGSPQLMPIOV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 421.46, ALogP 4.25, HBA 7, HBD 0, PSA 96.75, QED 0.44
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1
InChIKey: PWQFLHADXMGNKF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 13350 nM (pChEMBL 4.880000114440918)
Descriptors: MW 467.53, ALogP 5.91, HBA 6, HBD 0, PSA 87.52, QED 0.3
Compound (SMILES): c1ccc(C(c2ccccc2)n2ccnn2)cc1
InChIKey: FNOTUCMOXQMXKW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 235.29, ALogP 2.92, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCCc1cn(C(c2ccccc2)c2ccccc2)nn1
InChIKey: MOAJJCGGULGOHY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 277.37, ALogP 3.87, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCCCCCc1cn(C(c2ccccc2)c2ccccc2)nn1
InChIKey: ADNPVQOMHZLIIA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 319.45, ALogP 5.04, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): CCCCCCCc1cn(C(c2ccccc2)c2ccccc2)nn1
InChIKey: KLDLFURGRBGNLM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 19360 nM (pChEMBL 4.710000038146973)
Descriptors: MW 333.48, ALogP 5.43, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): CCCCCCCCCCc1cn(C(c2ccccc2)c2ccccc2)nn1
InChIKey: GHOUMMLDQPBOPJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 13540 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.56, ALogP 6.6, HBA 3, HBD 0, PSA 30.71, QED 0.33
Compound (SMILES): c1ccc(C(c2ccccc2)n2cc(C3CCCCC3)nn2)cc1
InChIKey: CRBCJGDMFIERAV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 317.44, ALogP 4.96, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): c1ccc(-c2cn(C(c3ccccc3)c3ccccc3)nn2)cc1
InChIKey: YRFDSWLKCNPKCM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 311.39, ALogP 4.58, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc(OCc2cn(C(c3ccccc3)c3ccccc3)nn2)cc1
InChIKey: RCQKVWZPYJFDMK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 31260 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 4.49, HBA 4, HBD 0, PSA 39.94, QED 0.52
Compound (SMILES): Clc1ccc(OCc2cn(C(c3ccccc3)c3ccccc3)nn2)cc1
InChIKey: PORIXJSPMFVGTO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.86, ALogP 5.15, HBA 4, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): N#Cc1ccc(OCc2cn(C(c3ccccc3)c3ccccc3)nn2)cc1
InChIKey: JZSQIVPIZMDSSG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 16410 nM (pChEMBL 4.789999961853027)
Descriptors: MW 366.42, ALogP 4.37, HBA 5, HBD 0, PSA 63.73, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2cn(C(c3ccccc3)c3ccccc3)nn2)cc1
InChIKey: OUZAGQBSCFPGDN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 11610 nM (pChEMBL 4.929999828338623)
Descriptors: MW 386.41, ALogP 4.4, HBA 6, HBD 0, PSA 83.08, QED 0.35
Compound (SMILES): Cc1ccc(OCc2cn(C(c3ccccc3)c3ccccc3)nn2)cc1
InChIKey: SDBRJYKIAZXQCG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 26770 nM (pChEMBL 4.570000171661377)
Descriptors: MW 355.44, ALogP 4.8, HBA 4, HBD 0, PSA 39.94, QED 0.5
Compound (SMILES): COc1ccc(OCc2cn(C(c3ccccc3)c3ccccc3)nn2)cc1
InChIKey: CVZKHZXMWCAXFD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.44, ALogP 4.5, HBA 5, HBD 0, PSA 49.17, QED 0.48
Compound (SMILES): c1ccc(-c2ccc(OCc3cn(C(c4ccccc4)c4ccccc4)nn3)cc2)cc1
InChIKey: UKJDPTCXLZLGJB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 15480 nM (pChEMBL 4.809999942779541)
Descriptors: MW 417.51, ALogP 6.16, HBA 4, HBD 0, PSA 39.94, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2ccnn2)cc1
InChIKey: XPHNLXFWMCRONM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 184.2, ALogP 1.2, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCc1ccccc1.Cl
InChIKey: KWMOLLVQGMXNTM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 247.3, ALogP 0.8, HBA 6, HBD 2, PSA 89.23, QED 0.83
Compound (SMILES): CCC1(C)N=C(N)N=C(N)N1OCc1ccccc1.Cl
InChIKey: ZQROTSOCGWYBGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 261.33, ALogP 1.19, HBA 6, HBD 2, PSA 89.23, QED 0.85
Compound (SMILES): Cl.NC1=NC(C2CC2)N(OCc2ccccc2)C(N)=N1
InChIKey: NVAAWBKNNVCSHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 259.31, ALogP 0.8, HBA 6, HBD 2, PSA 89.23, QED 0.84
Compound (SMILES): Cl.NC1=NC2(CCC2)N(OCc2ccccc2)C(N)=N1
InChIKey: GSNBRMVBQQXZNQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 259.31, ALogP 0.94, HBA 6, HBD 2, PSA 89.23, QED 0.85
Compound (SMILES): NC1=NC2(CCCC2)N(OCc2ccccc2)C(N)=N1
InChIKey: JYXLSACFXGTFBB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 273.34, ALogP 1.33, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): NC1=NC2(CCCCC2)N(OCc2ccccc2)C(N)=N1
InChIKey: MISVUIHZGPYQIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 287.37, ALogP 1.72, HBA 6, HBD 2, PSA 89.23, QED 0.89
Compound (SMILES): Cl.NC1=NC2(CCCCCC2)N(OCc2ccccc2)C(N)=N1
InChIKey: LWEKCHJCNYQVBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 301.39, ALogP 2.11, HBA 6, HBD 2, PSA 89.23, QED 0.89
Compound (SMILES): Cl.OC12CC3CC(CC(C3)N1Cc1ccccc1)C2
InChIKey: ZHHLHBNBIKLLJG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 243.35, ALogP 2.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cl.OC12CC3CC(CC(C3)N1Cc1cccc(F)c1)C2
InChIKey: LPAMOYXJLQSGRI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 261.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cl.OC12CC3CC(CC(C3)N1Cc1ccc(F)cc1)C2
InChIKey: KGQRAIJDHLVFJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 261.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1cccc(CN2C3CC4CC(C3)CC2(O)C4)c1.Cl
InChIKey: DKQBUOWDDCGCON-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 273.38, ALogP 2.78, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CN2C3CC4CC(C3)CC2(O)C4)cc1.Cl
InChIKey: HZJGKMYTZUTROM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 273.38, ALogP 2.78, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cl.OC12CC3CC(CC(C3)N1CCc1cccc(F)c1)C2
InChIKey: HBUPFOMCVLUXRV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 275.37, ALogP 2.95, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cl.OC12CC3CC(CC(C3)N1CCc1ccc(F)cc1)C2
InChIKey: YZAHDPNWMVPCFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 275.37, ALogP 2.95, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cl.c1ccc(CN2C3CC4CC(C3)CC2C4)cc1
InChIKey: HXOMGUPFBWZKBK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 227.35, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cl.Fc1cccc(CN2C3CC4CC(C3)CC2C4)c1
InChIKey: ZILQWXOKQUVSTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 245.34, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cl.Fc1ccc(CN2C3CC4CC(C3)CC2C4)cc1
InChIKey: DGFZDOQKQJDGSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 245.34, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1cccc(CN2C3CC4CC(C3)CC2C4)c1.Cl
InChIKey: CIKINHGPTNRFGL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 257.38, ALogP 3.46, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1ccc(CN2C3CC4CC(C3)CC2C4)cc1.Cl
InChIKey: UEBPEGFJRQQIKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 257.38, ALogP 3.46, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cl.Fc1cccc(CCN2C3CC4CC(C3)CC2C4)c1
InChIKey: MHCCJSGASQACQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 259.37, ALogP 3.63, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): Cl.Fc1ccc(CCN2C3CC4CC(C3)CC2C4)cc1
InChIKey: BKDXUZURPBSRFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 90 mins by scintillation counting
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 259.37, ALogP 3.63, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: XQGKAKKXKDUYJS-NRFANRHFSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Non-Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 535.98, ALogP 5.14, HBA 8, HBD 2, PSA 146.1, QED 0.13
Compound (SMILES): CC[C@H](CO)NCc1ccc([N+](=O)[O-])cc1
InChIKey: ULCNJCXXUJYDEK-SNVBAGLBSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte Glutathione reductase
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 224.26, ALogP 1.46, HBA 4, HBD 2, PSA 75.4, QED 0.57
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: NOJZBJAFCSWMKC-VIFPVBQESA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte Glutathione reductase
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 296.24, ALogP 0.64, HBA 5, HBD 3, PSA 146.84, QED 0.49
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: FXYZNCYWWDUYNO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 16770 nM (pChEMBL 4.78000020980835)
Descriptors: MW 443.52, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: HCYBRYXTKVUFGW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 15080 nM (pChEMBL 4.820000171661377)
Descriptors: MW 443.52, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1ccccc1-c1ccccc1
InChIKey: MMNBAYQBBKCDAC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 42720 nM (pChEMBL 4.369999885559082)
Descriptors: MW 443.52, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: ABSPEMRTNYZFSL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.51, ALogP 5.19, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GRPKKWXLEXGBOB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.97, ALogP 5.7, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: ZVVISUNOBAGDQV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: GZMLBOHZIQRJIR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 28030 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.5, ALogP 5.26, HBA 4, HBD 1, PSA 72.47, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SKZDXGMLXRGGKY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 33520 nM (pChEMBL 4.46999979019165)
Descriptors: MW 447.49, ALogP 5.4, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: BVQMEXXFCOKXLM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 49510 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: RLLAFSQEXHJADT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: KIKVWWKTNCCDOR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 511.52, ALogP 6.07, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: YCTDNHFBCABZPQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: JLDFZMSMBZVCGO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2ccc(Cl)cc2Cl)c1
InChIKey: VJMRBEHYCINNTC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: RPAYARIVNJYNQY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: SXIFDEXFCZFTRN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 28520 nM (pChEMBL 4.539999961853027)
Descriptors: MW 429.5, ALogP 5.26, HBA 4, HBD 1, PSA 72.47, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: KOMQOQKOXNQJNJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)nc1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: VESPBVVTZDIXOH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 499.38, ALogP 5.97, HBA 5, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2cccc(Cl)c2Cl)c1
InChIKey: IRLWWQDJMPTPPU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccc(Cl)cc2Cl)c1
InChIKey: ZMNRUDCIWIFPNS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: KLSIUDYUPSNDMC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): COc1ccc(-c2cccc(C(=O)NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)cc1OC
InChIKey: BWEYTPJLMQMUCJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 42590 nM (pChEMBL 4.369999885559082)
Descriptors: MW 489.55, ALogP 5.28, HBA 6, HBD 1, PSA 90.93, QED 0.36
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: LXPIPPCFTAAUOA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 456.35, ALogP 5.93, HBA 3, HBD 1, PSA 63.24, QED 0.41