lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1
InChIKey: CDLKXXULDMVCFV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 15170 nM (pChEMBL 4.820000171661377)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1
InChIKey: MDAOUOQJNROLRS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 476.63, ALogP 4.77, HBA 7, HBD 1, PSA 88.93, QED 0.57
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: FOPRYLGCFXGOLF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 474.65, ALogP 5.38, HBA 6, HBD 1, PSA 79.7, QED 0.55
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(C(C)C)cc3)c(=O)[nH]c2c1
InChIKey: ABAKIRROXBPLSK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 546.72, ALogP 6.85, HBA 6, HBD 1, PSA 79.7, QED 0.22
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1
InChIKey: AKKYQLPUOITYDP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 559.72, ALogP 5.43, HBA 7, HBD 1, PSA 82.94, QED 0.29
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1C
InChIKey: GTJNTBFHUNTRRR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 573.75, ALogP 5.74, HBA 7, HBD 1, PSA 82.94, QED 0.27
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
InChIKey: DLPQBRGYCBKZND-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 573.75, ALogP 5.74, HBA 7, HBD 1, PSA 82.94, QED 0.27
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c12
InChIKey: HYVWHPZBJZMUCH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 559.72, ALogP 5.43, HBA 7, HBD 1, PSA 82.94, QED 0.29
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1
InChIKey: OBQBIMNTUMZYOU-FRGLQRNOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 470.59, ALogP 4.47, HBA 7, HBD 2, PSA 96.03, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1
InChIKey: OBQBIMNTUMZYOU-FHZYATBESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in mammalian cells by patch clamp method
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.59, ALogP 4.47, HBA 7, HBD 2, PSA 96.03, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FRGLQRNOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in mammalian cells by patch clamp method
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FHZYATBESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4sccc4P(=O)(OC(C)C)OC(C)C)C[C@@H]3C(=O)O)c2c1
InChIKey: DQWDYFAGOBNWAK-ZEZZXZOMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.8, ALogP 6.6, HBA 10, HBD 2, PSA 118.42, QED 0.14
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4sccc4P(=O)(O)O)C[C@@H]3C(=O)O)c2c1
InChIKey: IHOOUUMJNNEBDD-QGCDCVKKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.64, ALogP 3.74, HBA 8, HBD 4, PSA 140.42, QED 0.2
Compound (SMILES): CN[C@H]1CC[C@@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cccc(Cl)c3c2Cl)CC1
InChIKey: OBYJCKCGYTYXFN-SZPZYZBQSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of Shh pathway in mouse Shh-Light II cells assessed as induction of gli1 expression after 48 hrs by renilla luminescence assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 524.52, ALogP 7.44, HBA 4, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cccc(Cl)c3c2Cl)CC1
InChIKey: OBYJCKCGYTYXFN-HZCBDIJESA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of Shh pathway in mouse Shh-Light II cells assessed as induction of gli1 expression after 48 hrs by renilla luminescence assay
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 524.52, ALogP 7.44, HBA 4, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2ccc(-c3ccccc3)o2)CC1
InChIKey: AWYVJCVSAAZSKV-MCZWQBSQSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of Shh pathway in mouse Shh-Light II cells assessed as induction of gli1 expression after 48 hrs by renilla luminescence assay
Measurement: EC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.6, ALogP 6.18, HBA 4, HBD 1, PSA 58.37, QED 0.35
Compound (SMILES): CN[C@H]1CC[C@@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: VFSUUTYAEQOIMW-ZRZAMGCNSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of Shh pathway in mouse Shh-Light II cells assessed as induction of gli1 expression after 48 hrs by renilla luminescence assay
Measurement: EC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 490.07, ALogP 6.79, HBA 4, HBD 1, PSA 45.23, QED 0.32
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2[nH]c3ccccc3c2Cl)CC1
InChIKey: OVPSOIKEDWTBNC-YHBQERECSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of Shh pathway in mouse Shh-Light II cells assessed as induction of gli1 expression after 48 hrs by renilla luminescence assay
Measurement: EC50 = 117.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 473.02, ALogP 6.06, HBA 3, HBD 2, PSA 61.02, QED 0.36
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIKey: TUNKKTFGWJKZQN-YHBQERECSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of Shh pathway in mouse Shh-Light II cells assessed as induction of gli1 expression after 48 hrs by renilla luminescence assay
Measurement: EC50 = 175.6 nM (pChEMBL 6.75)
Descriptors: MW 508.06, ALogP 6.93, HBA 4, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): N#Cc1cnn(CC(=O)N2c3ccccc3Sc3ccccc32)c1N
InChIKey: SCUVYIKGCWNXAY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansyl-GCVLS as substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 347.4, ALogP 3.17, HBA 6, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)CCO1
InChIKey: BSQHKYLMKDAHEX-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo expressed in CHO cells assessed as inhibition of BODIPY-cyclopamine binding after 4 hrs by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497, ALogP 6.31, HBA 6, HBD 2, PSA 78.96, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)C[C@H](C)O1
InChIKey: RJYGMRSLXRNCGZ-KDURUIRLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.03, ALogP 6.7, HBA 6, HBD 2, PSA 78.96, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2cnc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)cccc3n2)C[C@H](C)O1
InChIKey: MEHXIYFEOYPTCR-KDURUIRLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 511.03, ALogP 6.7, HBA 6, HBD 2, PSA 78.96, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)cccc3n2)C[C@H](C)O1
InChIKey: KUPFPZOAOUKIHE-BGYRXZFFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.04, ALogP 7.3, HBA 5, HBD 2, PSA 66.07, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)ccnc3c2)C[C@H](C)O1
InChIKey: ISCMIYUTBPBNHO-BGYRXZFFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.04, ALogP 7.3, HBA 5, HBD 2, PSA 66.07, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)C[C@H](C)O1
InChIKey: IQBYYYDDWFBIMZ-BGYRXZFFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.04, ALogP 7.3, HBA 5, HBD 2, PSA 66.07, QED 0.26
Compound (SMILES): O=S1(=O)CCN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)CC1
InChIKey: UOIMGERGVYFCHZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 530.05, ALogP 5.92, HBA 6, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)CCO1
InChIKey: PCWHFHNXRARXTJ-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.01, ALogP 6.91, HBA 5, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): Clc1ccc(Nc2nccc3ccccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIKey: USCUNZFONNHOGC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.88, ALogP 6.69, HBA 3, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): Clc1ccc(Nc2nccc3cc(N4CCCCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIKey: LEZARDOZJPVBRW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.02, ALogP 7.68, HBA 4, HBD 2, PSA 56.84, QED 0.27
Compound (SMILES): Clc1ccc(Nc2nccc3cc(N4CCOCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIKey: JSYOFULTRNYMKK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 481.99, ALogP 6.53, HBA 5, HBD 2, PSA 66.07, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1-c1ncc(-c2ccccc2)[nH]1
InChIKey: KYWZXFGBEZZQSA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 438.53, ALogP 5.14, HBA 4, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(C)c(-c3ncc(-c4ccccc4)[nH]3)c2)c1
InChIKey: UAPTZRKLJGVDTE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.48, ALogP 5.32, HBA 4, HBD 2, PSA 76.24, QED 0.45
Compound (SMILES): COCc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: MQNDNJDYZVJFQY-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.49, ALogP 4.52, HBA 3, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1CCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: YYQTWWJPPNVDHY-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.52, ALogP 4.3, HBA 3, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1OCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: SURDXQHAGDOKKM-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor in human eosinophils assessed as inhibition of CCL11-induced degranulation after 4 hrs by ELISA
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 423.49, ALogP 3.75, HBA 4, HBD 3, PSA 73.83, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1OCCOCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: PSDYBCJONFQUBE-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.54, ALogP 3.76, HBA 5, HBD 3, PSA 83.06, QED 0.4
Compound (SMILES): COCCOc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: KEWOMAXHGIMGIW-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 437.52, ALogP 4.4, HBA 4, HBD 2, PSA 62.83, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1COCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: QBTMCFACBFWXTL-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.52, ALogP 3.88, HBA 4, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1OCCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: YYHNQEPJISUEBC-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.52, ALogP 4.14, HBA 4, HBD 3, PSA 73.83, QED 0.46
Compound (SMILES): O=C(Nc1cccc(OCCO)c1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: WLOACWIOQWNDSJ-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.49, ALogP 3.75, HBA 4, HBD 3, PSA 73.83, QED 0.54
Compound (SMILES): CN(C)CCOc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: RPBFMJYGFVCQFP-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 450.56, ALogP 4.32, HBA 4, HBD 2, PSA 56.84, QED 0.54
Compound (SMILES): NC(=O)COc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: VMSJYRKDXBWCBY-HXUWFJFHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 436.49, ALogP 3.24, HBA 4, HBD 3, PSA 96.69, QED 0.53
Compound (SMILES): O=C1N(CCc2ccccc2)CCC12CCN(Cc1ccc3cc(F)ccc3c1)CC2
InChIKey: XVMZVYIOOMUWAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.54, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C1OC2(CCN(Cc3ccc4cc(F)ccc4c3)CC2)c2ccccc2N1Cc1ccccc1
InChIKey: UGCGHTJRJKIYED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.56, ALogP 6.63, HBA 3, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: RCRNSMOEIUFERY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 474.62, ALogP 4.86, HBA 3, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: PVEVSTBCEFCESD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.66, ALogP 3.76, HBA 5, HBD 2, PSA 93.19, QED 0.51
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: KOJJXOLRRLWLNJ-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 526.63, ALogP 3.41, HBA 5, HBD 3, PSA 101.98, QED 0.46
Compound (SMILES): CC(=O)N[C@H]1/C(=N\OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PBLNJFVQMUMOJY-JIJAQUFFSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human OGA using 4-MU-GlcNAc as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 353.33, ALogP -0.83, HBA 8, HBD 5, PSA 149.71, QED 0.35
Compound (SMILES): Cc1cccc(C2CC(c3ccc(C)c(C)c3)=NN2C2=NC(=O)CS2)c1
InChIKey: DINGLXQCPYVJND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.49, ALogP 4.39, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3Cl)C2)cc1C
InChIKey: JMNWKILWCRGRGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 383.9, ALogP 4.74, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3C)C2)cc1C
InChIKey: USKWMNFMQYXZEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 363.49, ALogP 4.39, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccccc2)=N1
InChIKey: AKJVOVLHKQMZDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 390.3, ALogP 4.77, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccc(F)cc2)=N1
InChIKey: PDAGKAXYOMNUPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 408.29, ALogP 4.91, HBA 4, HBD 0, PSA 45.03, QED 0.71
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccc(Cl)cc2)=N1
InChIKey: RHSAKZRCPXWFSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 424.74, ALogP 5.43, HBA 4, HBD 0, PSA 45.03, QED 0.65
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccc(Br)cc2)=N1
InChIKey: SAFOMRPGBRDSOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 469.19, ALogP 5.54, HBA 4, HBD 0, PSA 45.03, QED 0.58
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C2=NC(=O)CS2)cc1
InChIKey: TZFWDZAJJMUALL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.32, ALogP 5.08, HBA 4, HBD 0, PSA 45.03, QED 0.7
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C2=NC(=O)CS2)cc1
InChIKey: FYNBUNKTYJXSPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.32, ALogP 4.78, HBA 5, HBD 0, PSA 54.26, QED 0.72
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2cccc(Cl)c2)=N1
InChIKey: XZMUAWZFCCLAKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.74, ALogP 5.43, HBA 4, HBD 0, PSA 45.03, QED 0.65
Compound (SMILES): Cc1cccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C2=NC(=O)CS2)c1
InChIKey: XRTKTEGOHGAJBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.32, ALogP 5.08, HBA 4, HBD 0, PSA 45.03, QED 0.7
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccccc2Cl)=N1
InChIKey: WBXTYTPVMJUOSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.74, ALogP 5.43, HBA 4, HBD 0, PSA 45.03, QED 0.65
Compound (SMILES): Cc1ccccc1C1CC(c2ccc(Cl)c(Cl)c2)=NN1C1=NC(=O)CS1
InChIKey: HSQNMFWBBWIOJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 404.32, ALogP 5.08, HBA 4, HBD 0, PSA 45.03, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(Cl)cc(COC)cc3OC)c(C)cc12
InChIKey: HDXQYYYZPINBML-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.96, ALogP 5.87, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(C#N)cc3OC)c(C)cc12
InChIKey: FJJSMVINHZXIPQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.5, ALogP 4.95, HBA 6, HBD 0, PSA 67.61, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(C)cc3OC)c(C)cc12
InChIKey: AWUIPMWQBCSXND-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 394.52, ALogP 5.39, HBA 5, HBD 0, PSA 43.82, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(F)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: BSRPRQHQDCAIGE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.51, ALogP 5.36, HBA 5, HBD 0, PSA 43.82, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(Cl)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: KNQTZIXQAVZZSA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.96, ALogP 5.87, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(C(F)F)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: VYTSMECWAVKJFB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.52, ALogP 6.16, HBA 5, HBD 0, PSA 43.82, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(C(F)(F)F)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: UPPJBWWRTVBCTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 462.51, ALogP 6.24, HBA 5, HBD 0, PSA 43.82, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(C#N)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: YJUKMZOXZHNYIB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.53, ALogP 5.09, HBA 6, HBD 0, PSA 67.61, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(COC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: IUEFHKRYAQAOIK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.57, ALogP 5.37, HBA 6, HBD 0, PSA 53.05, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: GDEWNDAIPHGUIE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 424.54, ALogP 5.23, HBA 6, HBD 0, PSA 53.05, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)ccc12
InChIKey: SOWLCZJJFBRZFB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.51, ALogP 4.92, HBA 6, HBD 0, PSA 53.05, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(F)cc12
InChIKey: RATJKEGVDDQIEC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 428.5, ALogP 5.06, HBA 6, HBD 0, PSA 53.05, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(Cl)cc12
InChIKey: GBSCOSJWUVKUFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.96, ALogP 5.57, HBA 6, HBD 0, PSA 53.05, QED 0.43
Compound (SMILES): CCc1cc2c(N(CC)CC)ccc(OC)c2nc1-c1c(OC)cc(COC)cc1OC
InChIKey: YUVOHIRVPNRLGG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.57, ALogP 5.48, HBA 6, HBD 0, PSA 53.05, QED 0.42
Compound (SMILES): CCCN(CCC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: OFPOQPUJMANECF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 452.6, ALogP 6.01, HBA 6, HBD 0, PSA 53.05, QED 0.36
Compound (SMILES): CCN(CCOC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: SXJRHNDYINFHEQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 454.57, ALogP 4.86, HBA 7, HBD 0, PSA 62.28, QED 0.41
Compound (SMILES): COCCN(CC(C)C)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: HAWIDCANNJBIHK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-induced intracellular cAMP production preincubated for 30 mins before CRF addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.62, ALogP 5.49, HBA 7, HBD 0, PSA 62.28, QED 0.34
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1O
InChIKey: YVHDFGWGGAZRJG-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 75900 nM (pChEMBL 4.119999885559082)
Descriptors: MW 394.42, ALogP 0.01, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): COc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: MFOUREDFPMXDNY-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.45, ALogP 0.31, HBA 8, HBD 5, PSA 137.29, QED 0.44
Compound (SMILES): CCc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: UJEUKGAIKCEPII-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.48, ALogP 0.86, HBA 7, HBD 5, PSA 128.06, QED 0.46
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1C(F)(F)F
InChIKey: VESIRPJRGWDPGB-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 446.42, ALogP 1.32, HBA 7, HBD 5, PSA 128.06, QED 0.45
Compound (SMILES): Cc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: RHAGWKHKKVKMBF-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 392.45, ALogP 0.61, HBA 7, HBD 5, PSA 128.06, QED 0.49
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1F
InChIKey: MKQAPRBRDXMSGL-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 396.42, ALogP 0.44, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1
InChIKey: KOUKLJGYBYZYJQ-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.43, ALogP 0.3, HBA 7, HBD 5, PSA 128.06, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1cccc(-c2cccnc2)c1
InChIKey: CHEGQSMAFNABCA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse Shh-Light 2 cells assessed as inhibition of Shh-induced Gli1-reporter activity after 2 days by dual-luciferase reporter gene method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 651.82, ALogP 6, HBA 7, HBD 2, PSA 103.35, QED 0.2
Compound (SMILES): CN(CCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIKey: HAQVBTLDCOHCPC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.53, ALogP 6.78, HBA 3, HBD 0, PSA 25.61, QED 0.27
Compound (SMILES): CN(CCCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIKey: XJDLLFSQHKHBTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 441.62, ALogP 7.95, HBA 3, HBD 0, PSA 25.61, QED 0.2
Compound (SMILES): CN(CCCCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIKey: QXYCOIOLVQHBGR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 455.64, ALogP 8.34, HBA 3, HBD 0, PSA 25.61, QED 0.18
Compound (SMILES): CN(CCCCCCCOc1cccc(-c2cc3ccccc3o2)c1)Cc1ccccc1
InChIKey: KZCBXFYBDMOIIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.59, ALogP 7.56, HBA 3, HBD 0, PSA 25.61, QED 0.22
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2cccc3ccccc23)cc1)Cc1ccccc1
InChIKey: NYQBQOPAOPOYLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: YSMXCVGNCVNXGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIKey: OLFQQYIGGPZATM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 607.79, ALogP 10.46, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2c3ccccc3cc3ccccc23)cc1)Cc1ccccc1
InChIKey: YWVLMTJDVUKFGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631.82, ALogP 11.1, HBA 4, HBD 0, PSA 42.68, QED 0.07
Compound (SMILES): CCN(CC)Cc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: SEZGYMIBCAGZIQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: NXNBTJXXHOISND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)CCOc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: VKYASPBNOSOSCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: IVJZUABZNFOIQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1)Cc1ccccc1
InChIKey: KNDNTYBIRAVLQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 660.85, ALogP 8.5, HBA 7, HBD 0, PSA 64.38, QED 0.07
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3oc4ccccc4c3C(=O)c3ccc(C)cc3)cc2)c1
InChIKey: AQUBWCPEKBRMKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 618.77, ALogP 8.82, HBA 6, HBD 1, PSA 81.01, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1cccc(-c2oc3ccccc3c2C(=O)c2ccccc2)c1)Cc1ccccc1
InChIKey: RLVQAAQOGNZVOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.7, ALogP 8.79, HBA 4, HBD 0, PSA 42.68, QED 0.11
Compound (SMILES): Cc1cccc(C(=O)c2c(-c3cccc(OCCCCCCCN(C)Cc4ccccc4)c3)oc3ccccc23)c1
InChIKey: SZKDUJMZXBJYTO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.72, ALogP 9.1, HBA 4, HBD 0, PSA 42.68, QED 0.1
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3cccc(OCCCCCCCN(C)Cc4ccccc4)c3)oc3ccccc23)cc1
InChIKey: NUGRWCOCRSLONK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 545.72, ALogP 9.1, HBA 4, HBD 0, PSA 42.68, QED 0.1
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2)cc1
InChIKey: XIIDDEGLOFHNMW-HLSVHVALSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human LMW-PTPase isoform 1
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 564.62, ALogP 6.47, HBA 6, HBD 2, PSA 116.5, QED 0.22
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)n1.O=C(O)C(F)(F)F
InChIKey: AYFFPEOVSJSGAT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 375.48, ALogP 3.96, HBA 4, HBD 3, PSA 93.6, QED 0.75
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)n1
InChIKey: DJXBOGHWDLVTJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 5.27, HBA 5, HBD 2, PSA 97.7, QED 0.55