lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BREFCUWAHKPTKC-WQUXFBBMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT]-SS28 from human SST2 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1916.17
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAHWOTXFLJRLJP-AVLPXKROSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT]-SS28 from human SST5 receptor expressed in HEK293 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1900.17
Compound (SMILES): C[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SXNLMYUYELPYJK-MDDAJISYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT]-SS28 from human SST2 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2052.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BAKKGNVIBVRHQE-UOAPYMMUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT]-SS28 from human SST2 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1755.01
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OSIAEQMANOYRHC-NPMQVKKYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT]-SS28 from human SST2 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1854.15
Compound (SMILES): C[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DNESPLSADCEOBA-ZGBYHZLFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT]-SS28 from human SST2 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 2024.31
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: KBNHGKIAHMMUCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 365.86, ALogP 4.66, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): c1ccc([Se][Se]c2ccccc2)cc1
InChIKey: YWWZCHLUQSHMCL-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 312.13
Compound (SMILES): Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: RDLSKDOSNKLEAQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9a (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.71, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: VSEJBALUHIPEBF-PBHICJAKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.47, ALogP 1.71, HBA 6, HBD 2, PSA 123.46, QED 0.62
Compound (SMILES): CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: NCHSTBMDNNMMEJ-BEFAXECRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 1.88, HBA 6, HBD 2, PSA 109.47, QED 0.61
Compound (SMILES): CS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: DAHAQNBXVIITQZ-FOCLMDBBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Competitive inhibition of mouse FAAH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.55, ALogP 5.13, HBA 6, HBD 0, PSA 90.13, QED 0.3
Compound (SMILES): C[S+]([O-])/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: WPXKQCIXDYJFEN-FOCLMDBBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Competitive inhibition of mouse FAAH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 422.55, ALogP 5.46, HBA 5, HBD 0, PSA 79.05, QED 0.23
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1
InChIKey: RMKARPFBBLYTOO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Competitive inhibition of mouse FAAH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.34, ALogP 6.01, HBA 4, HBD 0, PSA 55.99, QED 0.23
Compound (SMILES): N#CCc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: MDHSRBKWWXIDHJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Competitive inhibition of mouse FAAH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 373.46, ALogP 5.18, HBA 5, HBD 0, PSA 79.78, QED 0.36
Compound (SMILES): COC(=N)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: ULSLPKHZPXIVRD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Competitive inhibition of mouse FAAH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 405.5, ALogP 5.28, HBA 6, HBD 1, PSA 89.07, QED 0.2
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: BGEWWNCTSMDCJL-WUKNDPDISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Competitive inhibition of mouse FAAH preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.58, ALogP 5.45, HBA 7, HBD 0, PSA 99.36, QED 0.19
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OZIKWNBSDOTXBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.47, ALogP 1.74, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: FLULBARKMUHPTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.43, ALogP 1.81, HBA 6, HBD 1, PSA 82.97, QED 0.88
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KRJAHQUEHOJBJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.46, ALogP 2.2, HBA 6, HBD 1, PSA 82.97, QED 0.87
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: MIOMMFIKTOATBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.88, ALogP 2.46, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: BBFGUZXGQBPQCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.91, ALogP 2.85, HBA 6, HBD 1, PSA 82.97, QED 0.82
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: CAVORXGEZDVODE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.42, ALogP 1.95, HBA 6, HBD 1, PSA 82.97, QED 0.86
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: HDZUKCNSPUYSLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.45, ALogP 2.34, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: USEWHOVXQILJOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: UNRKTJKQLXZCJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KAKATSTZIXKFNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.36, ALogP 2.96, HBA 6, HBD 1, PSA 82.97, QED 0.75
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: JJEQHQDCYGPKKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.45, ALogP 1.21, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OCROPRWMXRKQMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.48, ALogP 1.6, HBA 6, HBD 1, PSA 88.76, QED 0.86
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)sc2C(N)=O)c2ccccc21
InChIKey: VRFSADMGIMNNAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.48, ALogP 1.77, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(F)cccc21
InChIKey: ZZQQOUGIBVAMRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: LWUXPHDHNVTIOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: PBQDTIVOGGGFGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: XITZHALCAXQXME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Cl)ccc21
InChIKey: BPSYHOZSLBTWCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: ZOMKKEFUAZEJIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: TVZPBIBWLNLUKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta after 15 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.92, ALogP 2.25, HBA 6, HBD 1, PSA 88.76, QED 0.82
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: XAMUUSXIEMJRLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 465.37, ALogP 2.36, HBA 6, HBD 1, PSA 88.76, QED 0.75
Compound (SMILES): CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
InChIKey: KBNODIQMRDIBMX-QHCPKHFHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 502.58, ALogP 4.77, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: AXQMSOFCQLTJGV-ZJTSJXPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 568.56, ALogP 6.52, HBA 4, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HMKAZNCSHAJLSA-HIJQLYNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 580.57, ALogP 6.52, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2ccc([N+](=O)[O-])cc2)no1
InChIKey: GZRUKOMWSDWTFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.36, ALogP 2.59, HBA 7, HBD 0, PSA 123.62, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: MQAZHTHFEBUHCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.22, ALogP -0.08, HBA 4, HBD 1, PSA 91.75, QED 0.78
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@@H]3C[C@@H]3[C@@H]2O)C(=O)C1
InChIKey: MVIDQQZWMHRXFV-IVAHSZNUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 7 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.89, ALogP 2.94, HBA 5, HBD 1, PSA 78.15, QED 0.73
Compound (SMILES): CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: DRLCSJFKKILATL-YWCVFVGNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by by surface plasmon resonace spectroscopy
Measurement: Kd = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 568.56, ALogP 6.38, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CCCCC#Cc1nc(NC2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: FFXLBWBFFVZMAF-NFIDOXACSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from recombinant human adenosine A1 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.45, ALogP 1.85, HBA 7, HBD 3, PSA 96.09, QED 0.55
Compound (SMILES): CCCCC#Cc1nc(NC2CCCC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: AFXYKJQZGOIMFM-VNEALKQTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from recombinant human adenosine A1 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.51, ALogP 2.64, HBA 7, HBD 3, PSA 96.09, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(=O)NCC(C)C)cs4)cnc3[nH]2)cc1
InChIKey: YSDVXKUGVXDCHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 575.74, ALogP 5.25, HBA 8, HBD 4, PSA 133.92, QED 0.17
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(N)=O)cs4)cnc3[nH]2)cc1
InChIKey: DNGHYRYQEMRIDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.63, ALogP 3.96, HBA 8, HBD 4, PSA 147.91, QED 0.23
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(=O)O)cs4)cnc3[nH]2)cc1
InChIKey: LLHGFGUOUWJTLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 520.62, ALogP 4.56, HBA 8, HBD 4, PSA 142.12, QED 0.22
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=S)cnc3[nH]2)cc1
InChIKey: UOFZOMWGIVJIKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 452.58, ALogP 3.38, HBA 6, HBD 4, PSA 117.95, QED 0.29
Compound (SMILES): COc1ccc(-c2nc3c(OCCCNC(=O)C4CCCC4)c(-c4csc(C(=O)O)c4)cnc3[nH]2)cc1
InChIKey: DGFPVDWEMXBLRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 520.61, ALogP 5.14, HBA 7, HBD 3, PSA 126.43, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)(C)C)c4)cnc3[nH]2)cc1
InChIKey: SMAIRFQFHKTXBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.54, ALogP 5.14, HBA 5, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)C)c4)cnc3[nH]2)cc1
InChIKey: KMIUIHAGKAMAMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.51, ALogP 4.75, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCCC(C)C)c4)cnc3[nH]2)cc1
InChIKey: TVWMRPWVPSKLOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.54, ALogP 5.14, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): CCC(C)CNC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(OC)cc4)nc3c2)cs1
InChIKey: WJOZIBBXHBCESC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.54, ALogP 5.14, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)(C)CO)c4)cnc3[nH]2)cc1
InChIKey: SSAAGCQGRIMQSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.54, ALogP 4.11, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COCCNC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(OC)cc4)nc3c2)cs1
InChIKey: MJBVMFNLYNJFSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.48, ALogP 3.74, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(N)=O)c4)cnc3[nH]2)cc1
InChIKey: ULGOPTXVFIQHMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.4, ALogP 3.46, HBA 5, HBD 2, PSA 93.89, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(C)=O)c4)cnc3[nH]2)cc1
InChIKey: GCGZPJLTXHNZIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.42, ALogP 4.56, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12
InChIKey: KBNGOEJXKREKIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) by radiometric assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.61, ALogP 4.39, HBA 9, HBD 2, PSA 92.79, QED 0.4
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
InChIKey: NSBOINOQPZJFJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) by radiometric assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 426.45, ALogP 3.82, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin) compound preincubated for 1 hr in presence of 0.5 uM ATP
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCC1
InChIKey: VVUGQHSQCFTHGT-CZCBIWLKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 547.76, ALogP 4.82, HBA 7, HBD 4, PSA 116.09, QED 0.2
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl)C(C)C
InChIKey: NHBJTTGFHCHQHS-VZTVMPNDSA-N
Target: Neuroendocrine convertase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16519
Assay: Inhibition of recombinant C-terminal truncated human SPC2 expressed in drosophila Schneider 2 cells after 1 hr by spectrofluorometry
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 744.43, ALogP 1.19, HBA 8, HBD 11, PSA 283.29, QED 0.02
Compound (SMILES): CN(C)CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCN(C)C)C5=O
InChIKey: ASCSVRAUWKNNCO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 phosphorylation in human OVCAR3 cells by Western blotting analysis in hypoxia condition
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 560.65, ALogP 4.83, HBA 6, HBD 0, PSA 81.24, QED 0.15
Compound (SMILES): Cc1cc(Nc2cccc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)c2)nc(N)n1
InChIKey: GRGNBXUBKBUEDX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human N-terminal 600 residues-deleted DNMT1 using hemimethylated (GAC)12 as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by liquid scintillation counting analysis in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C3CNCC1C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: QQJQXOIBORDNRE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 631.8, ALogP 3.96, HBA 7, HBD 2, PSA 112.98, QED 0.43
Compound (SMILES): NCCSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UZCXWMDBXCJWSY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 312.26, ALogP 4.77, HBA 2, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): Fc1ccc(C(SCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: IWZNOFWARONDLD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.53, ALogP 6.01, HBA 2, HBD 1, PSA 12.03, QED 0.42
Compound (SMILES): CNC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: JHCKOEJURUJMLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 340.27, ALogP 4.56, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2
InChIKey: ZRJPMGCEOCZSQC-WMURJLHSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 1 hr by luminescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 533.74, ALogP 1.26, HBA 9, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: SSVBJRBZPBDWRB-FTOUIILSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 645.83, ALogP 4.3, HBA 7, HBD 1, PSA 104.19, QED 0.43
Compound (SMILES): CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2
InChIKey: IUJMDPKKCAMEQP-VSBZUFFNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 659.85, ALogP 4.69, HBA 7, HBD 1, PSA 104.19, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C3CC1CN(Cc1ccccc1)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: OWKZVJNUMQYDCJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 721.92, ALogP 5.87, HBA 7, HBD 1, PSA 104.19, QED 0.24
Compound (SMILES): CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIKey: ZPPUMAMZIMPJGP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Biochemical Assay: Materials:    LRRK2 G2019S enzyme    Substrate (LRRKtide)    ATP    TR-FRET dilution buffer    pLRRKtide antibody    384-well assay plate    DMSOEnzyme Reaction Conditions    50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Brij-35, 2 mM DTT    5 nM LRRK2    134 μM ATP    60 minute reaction time    23° C. reaction temperature    10 μL total reaction volumeDetection Reaction Conditions    1× TR-FRET dilution buffer    10 mM EDTA    2 nM antibody    23° C. reaction temperature    10 μL total reaction volumeCompounds were prepared by initially diluting to 1 mM with DMSO. 35 μL of reference compound solution, 35 μL of test compound solution, and 35 μL HPE were successively added to the source plate (384-well assay plate, Labcyte). The plates were centrifuged at 2500 rpm for 1 minute and sealed in foil. POD was used to perform a 3.162 fold serial dilution and 100 nL of reference compound solution, test compound solution, HPE and ZPE were transferred to assay plates. The assay plate was centrifuged at 2500 rpm for 1 minute, and sealed with foil.To perform the enzyme reaction, 5 μL of LRRKtide substrate and kinase mixture in assay buffer was added to all wells of the assay plate. The plate was centrifuged to concentrate the mixture at the bottom of the wells. The assay plate was incubated at 23° C. for 20 minutes. Following incubation, 5 μL of 2× ATP in assay buffer was added to each well, and plates were centrifuged to concentrate the mixture at the bottom of the wells. The plate was incubated at 23° C. for 60 minutes.To perform the detection of the reaction, EDTA completely mixed in TR-FRET dilution buffer was added to antibody reagent. 10 μL of detection reagent was added to all wells of each well of the assay plate and the plate was centrifuged to concentrate the mixture at the bottom of the wells. The plate was then incubated at 23° C. for 60 minutes. Plates were read on Perkin Elmer Envision 2104 instrument in TR-FRET mode using a 340 nm excitation filter, 520 nm fluorescence emission filter, and 490 or 495 nm terbium emission filter.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 339.32, ALogP 3.04, HBA 7, HBD 2, PSA 91.45, QED 0.89
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: KBNHGKIAHMMUCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.86, ALogP 4.66, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): c1ccc([Se][Se]c2ccccc2)cc1
InChIKey: YWWZCHLUQSHMCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.13
Compound (SMILES): Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: RDLSKDOSNKLEAQ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8b (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.71, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: VSEJBALUHIPEBF-PBHICJAKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.47, ALogP 1.71, HBA 6, HBD 2, PSA 123.46, QED 0.62
Compound (SMILES): CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: NCHSTBMDNNMMEJ-BEFAXECRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 1.88, HBA 6, HBD 2, PSA 109.47, QED 0.61
Compound (SMILES): CS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: DAHAQNBXVIITQZ-FOCLMDBBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 438.55, ALogP 5.13, HBA 6, HBD 0, PSA 90.13, QED 0.3
Compound (SMILES): C[S+]([O-])/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: WPXKQCIXDYJFEN-FOCLMDBBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 422.55, ALogP 5.46, HBA 5, HBD 0, PSA 79.05, QED 0.23
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1
InChIKey: RMKARPFBBLYTOO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 427.34, ALogP 6.01, HBA 4, HBD 0, PSA 55.99, QED 0.23
Compound (SMILES): N#CCc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: MDHSRBKWWXIDHJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 373.46, ALogP 5.18, HBA 5, HBD 0, PSA 79.78, QED 0.36
Compound (SMILES): COC(=N)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: ULSLPKHZPXIVRD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 405.5, ALogP 5.28, HBA 6, HBD 1, PSA 89.07, QED 0.2
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: BGEWWNCTSMDCJL-WUKNDPDISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 468.58, ALogP 5.45, HBA 7, HBD 0, PSA 99.36, QED 0.19
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OZIKWNBSDOTXBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 1.74, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: MIOMMFIKTOATBG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.88, ALogP 2.46, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: BBFGUZXGQBPQCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.91, ALogP 2.85, HBA 6, HBD 1, PSA 82.97, QED 0.82
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: CAVORXGEZDVODE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.42, ALogP 1.95, HBA 6, HBD 1, PSA 82.97, QED 0.86
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: HDZUKCNSPUYSLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.45, ALogP 2.34, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: UNRKTJKQLXZCJK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KAKATSTZIXKFNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 466.36, ALogP 2.96, HBA 6, HBD 1, PSA 82.97, QED 0.75
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: JJEQHQDCYGPKKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.45, ALogP 1.21, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: LWUXPHDHNVTIOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: PBQDTIVOGGGFGU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: XITZHALCAXQXME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: TVZPBIBWLNLUKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.92, ALogP 2.25, HBA 6, HBD 1, PSA 88.76, QED 0.82
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: XAMUUSXIEMJRLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.37, ALogP 2.36, HBA 6, HBD 1, PSA 88.76, QED 0.75
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2ccc([N+](=O)[O-])cc2)no1
InChIKey: GZRUKOMWSDWTFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.36, ALogP 2.59, HBA 7, HBD 0, PSA 123.62, QED 0.5
Compound (SMILES): CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: DRLCSJFKKILATL-YWCVFVGNSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.56, ALogP 6.38, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) compound preincubated for 1 hr in presence of 5 uM ATP
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCC1
InChIKey: VVUGQHSQCFTHGT-CZCBIWLKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.76, ALogP 4.82, HBA 7, HBD 4, PSA 116.09, QED 0.2
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl)C(C)C
InChIKey: NHBJTTGFHCHQHS-VZTVMPNDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant C-terminal truncated human SPC1 expressed in drosophila Schneider 2 cells after 1 hr by spectrofluorometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 744.43, ALogP 1.19, HBA 8, HBD 11, PSA 283.29, QED 0.02