lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1
InChIKey: INQIIYZNPFFIAO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: XPQJKJDXIUJKQM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12
InChIKey: XXQDYFIYFPZTLZ-JLQMKUNGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 507.63, ALogP 5.02, HBA 5, HBD 4, PSA 112.68, QED 0.14
Compound (SMILES): CCOC(=O)N1CCC(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1
InChIKey: BPIMWCPHYBQONW-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as decrease in tail current amplitude measured after 5 mins by whole cell patch clamp technique
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.48, ALogP 2.52, HBA 4, HBD 0, PSA 53.09, QED 0.82
Compound (SMILES): CCOC(=O)N1CCC(C)(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1
InChIKey: XYJGESNOBLCYIX-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as decrease in tail current amplitude measured after 5 mins by whole cell patch clamp technique
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 385.51, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(O)(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1
InChIKey: UNDGBOSCPSZNOO-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as decrease in tail current amplitude measured after 5 mins by whole cell patch clamp technique
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 387.48, ALogP 1.63, HBA 5, HBD 1, PSA 73.32, QED 0.85
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@H](N3C(=O)Cc4ccccc43)C1)C2
InChIKey: PNUNTGVSYVVWCT-FFGOWVMKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as decrease in tail current amplitude measured after 5 mins by whole cell patch clamp technique
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.52, ALogP 3.05, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cn1
InChIKey: PAZFHMRKUCGGMT-KBVAKVRCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 477.53, ALogP 5.65, HBA 5, HBD 2, PSA 83.81, QED 0.26
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)s1
InChIKey: SZEYBQSQIVXQHL-MUFRIFMGSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.57, ALogP 6.32, HBA 5, HBD 2, PSA 70.92, QED 0.24
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)o1
InChIKey: IAPYVZIEVKDGRR-MUFRIFMGSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.5, ALogP 5.85, HBA 5, HBD 2, PSA 84.06, QED 0.26
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(F)c1
InChIKey: AQEUVBJFUGACMQ-VTNSRFBWSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 494.53, ALogP 6.4, HBA 4, HBD 2, PSA 70.92, QED 0.17
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Cl)c1
InChIKey: LFRFHNNDPXJMKU-VTNSRFBWSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.98, ALogP 6.91, HBA 4, HBD 2, PSA 70.92, QED 0.21
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Br)c1
InChIKey: MKLBCKJXIOCLSN-VTNSRFBWSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 555.44, ALogP 7.02, HBA 4, HBD 2, PSA 70.92, QED 0.19
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(C)c1
InChIKey: ONJGGOAOIKKBKX-BIZUNTBRSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 490.57, ALogP 6.57, HBA 4, HBD 2, PSA 70.92, QED 0.22
Compound (SMILES): CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O
InChIKey: WKUPACYIFYSYLA-HNSNBQBZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 504.59, ALogP 6.82, HBA 4, HBD 2, PSA 70.92, QED 0.2
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(C2CC2)c1
InChIKey: AMTXHXVQBKEMOV-ALQBTCKLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.6, ALogP 7.14, HBA 4, HBD 2, PSA 70.92, QED 0.19
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(C)c1
InChIKey: GCWXAXRCSPZYSS-BIZUNTBRSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 502.58, ALogP 6.52, HBA 4, HBD 1, PSA 62.13, QED 0.33
Compound (SMILES): CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIKey: KIHYPELVXPAIDH-HNSNBQBZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.6, ALogP 6.77, HBA 4, HBD 1, PSA 62.13, QED 0.3
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: KXDBQQXZJPVUBR-FDAWAROLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.49, ALogP 5.88, HBA 4, HBD 2, PSA 70.92, QED 0.22
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccc(F)cc2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIKey: NQSBLPSEBZEEPP-MTDXEUNCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.48, ALogP 5, HBA 4, HBD 2, PSA 70.92, QED 0.28
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccc(C)cc2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIKey: VEWDGZQLMCPMCZ-VFCFBJKWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.52, ALogP 5.17, HBA 4, HBD 2, PSA 70.92, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(CO/N=C(\C)c3ccc(CNCCC(=O)O)cc3)cc2)cc1
InChIKey: BPZDYSJGIIBABG-TURZUDJPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.52, ALogP 4.87, HBA 5, HBD 2, PSA 80.15, QED 0.26
Compound (SMILES): COc1ccccc1-c1ccc(CO/N=C(\C)c2ccc(CNCCC(=O)O)cc2)cc1
InChIKey: SIDACDQRTCKJHH-TURZUDJPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.52, ALogP 4.87, HBA 5, HBD 2, PSA 80.15, QED 0.26
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIKey: CKDFQKSIBXIBKX-FDAWAROLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.49, ALogP 5.88, HBA 4, HBD 2, PSA 70.92, QED 0.22
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccccc2C(F)(F)F)cc1)c1ccc(CNCCC(=O)O)cc1
InChIKey: COCBNIDSQFTWFQ-FDAWAROLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.49, ALogP 5.88, HBA 4, HBD 2, PSA 70.92, QED 0.22
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccccc2F)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: VMAXWKXWJMMZHO-VTNSRFBWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.48, ALogP 6.02, HBA 4, HBD 2, PSA 70.92, QED 0.16
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccc(F)cc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: WHVIRHWAJRUOKN-VTNSRFBWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.48, ALogP 6.02, HBA 4, HBD 2, PSA 70.92, QED 0.16
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccc(C)cc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: WKAJFWLOWYVVFK-BIZUNTBRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 484.52, ALogP 6.19, HBA 4, HBD 2, PSA 70.92, QED 0.2
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccc(F)c(F)c2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: XDFHQZVNMYEPEY-MHDJOFBISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.47, ALogP 6.16, HBA 4, HBD 2, PSA 70.92, QED 0.15
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccco2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: MUZJVQKCBXZBJA-MUFRIFMGSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.45, ALogP 5.47, HBA 5, HBD 2, PSA 84.06, QED 0.24
Compound (SMILES): C/C(=N\OCc1ccc(-c2cccs2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: WPZOGBHZDWXKSH-MUFRIFMGSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 476.52, ALogP 5.94, HBA 5, HBD 2, PSA 70.92, QED 0.22
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: PFGNHNIYZIZTRN-OCSSWDANSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.51, ALogP 5.87, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: UDAOYEIPVWIQOP-FDAWAROLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.54, ALogP 6.26, HBA 4, HBD 2, PSA 70.92, QED 0.24
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)nc1
InChIKey: UNMOQFONKPAXTM-KBVAKVRCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 477.53, ALogP 5.65, HBA 5, HBD 2, PSA 83.81, QED 0.26
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccccc2)cc1F)c1ccc(CNCCC(=O)O)cc1
InChIKey: IOGFZDMRKKVGJF-MTDXEUNCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.48, ALogP 5, HBA 4, HBD 2, PSA 70.92, QED 0.28
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccccc2)c(F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: MOUNBUWZTSSCCM-MTDXEUNCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.48, ALogP 5, HBA 4, HBD 2, PSA 70.92, QED 0.28
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccccc2)cc1C(F)(F)F)c1ccc(CNCCC(=O)O)cc1
InChIKey: NQTFBXHYBFVOML-FDAWAROLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.49, ALogP 5.88, HBA 4, HBD 2, PSA 70.92, QED 0.22
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIKey: PWPIIHLTBNNXGM-ZXVVBBHZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.49, ALogP 4.86, HBA 4, HBD 2, PSA 70.92, QED 0.29
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1cn(C(=O)/C=C/c2ccccc2)c2ccccc12
InChIKey: BTRVMIXZXDIWEE-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.42, ALogP 3.04, HBA 5, HBD 0, PSA 68.61, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C(=O)N1CCCC1)cn2C(=O)/C=C/c1ccccc1
InChIKey: MRQGKUXOKWWPDC-FMIVXFBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 3.81, HBA 5, HBD 0, PSA 68.61, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C(=O)N1CCOCC1)cn2OS(=O)(=O)c1ccc(C)cc1
InChIKey: HBMCLCJPQKFMSQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.49, ALogP 1.82, HBA 8, HBD 0, PSA 104.14, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N3CCCC3)c3ccccc32)cc1
InChIKey: CYZXKUBMNCJQGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.47, ALogP 2.99, HBA 5, HBD 0, PSA 76.45, QED 0.5
Compound (SMILES): O=C(C(=O)N1CCCC1)c1cn(C(=O)c2ccccc2)c2ccccc12
InChIKey: ULSBJTMBGRQYBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 3.13, HBA 4, HBD 0, PSA 59.38, QED 0.54
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2F)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: AIXYWFIHNYBJKB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 4.42, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: OLDJOUOYWYORKE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.91, ALogP 4.94, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: RXQVFMACXHFEKT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 410.91, ALogP 4.94, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: NWLPWXWFLGAKIV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(F)c2F)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: ZJRNPKXWYGUCBR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 412.44, ALogP 4.56, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: CIOWDFAFTWBSLR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cc(Cl)ccc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: BXFQASYRUBERCT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1ccc(Oc2c(C(=O)N3CCCCC3c3cccnc3)c(C)nn2C)c(Cl)c1
InChIKey: HPHQFQWTWYYJPY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.93, ALogP 5.25, HBA 5, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2C(F)(F)F)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: DQWNTGMOUIJOAL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 444.46, ALogP 5.3, HBA 5, HBD 0, PSA 60.25, QED 0.55
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2C#N)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: PQAGJHIMXNSATK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.15, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): COc1cccc(Oc2c(C(=O)N3CCCCC3c3cccnc3)c(C)nn2C)c1
InChIKey: RQKKCIFUDOPIAK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 4.29, HBA 6, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): Cc1nn(C)c(Oc2ccc(C(N)=O)cc2)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: QEQOBJFXAMFYQH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 3.38, HBA 6, HBD 1, PSA 103.34, QED 0.68
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: JPMIRJARZDDPJF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 4.28, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1nn(C)c(Oc2cccnc2)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: CXGKUNMNNORRAM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 3.68, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@@H]1c1cccnc1
InChIKey: NWLPWXWFLGAKIV-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@H]1c1cccnc1
InChIKey: NWLPWXWFLGAKIV-KRWDZBQOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1ccccn1
InChIKey: DLOKLLBFOFNGSM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1ccncc1
InChIKey: YGJNWOKWELXZAV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1ccccc1C1CCCCN1C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
InChIKey: KNGJGFOPUCUOSP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.39, ALogP 6.5, HBA 4, HBD 0, PSA 47.36, QED 0.45
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1
InChIKey: ULAOIKVMGZONFX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.32, ALogP 5.2, HBA 5, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1nccn1C
InChIKey: MPFLJARLVCMCTE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.35, ALogP 4.93, HBA 6, HBD 0, PSA 65.18, QED 0.57
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1Cc2cccnc2C1
InChIKey: FZMPFJLBIUVLCZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.27, ALogP 4.38, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCn2cncc2C1
InChIKey: LBFNEEFRYLCLDA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.27, ALogP 3.68, HBA 6, HBD 0, PSA 65.18, QED 0.67
Compound (SMILES): CCN(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
InChIKey: UWMUPHRMONIRRW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 419.31, ALogP 4.88, HBA 5, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C(C)C
InChIKey: XIJDQANFFYYQGL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.34, ALogP 5.27, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cncs1)C(C)C
InChIKey: YLRYILRDWQYCMM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.37, ALogP 5.33, HBA 6, HBD 0, PSA 60.25, QED 0.52
Compound (SMILES): Cc1ccc(CN(C(=O)c2c(C)nn(C)c2Oc2cccc(Cl)c2Cl)C(C)C)cn1
InChIKey: WSWKJTKHXAZGNB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.37, ALogP 5.58, HBA 5, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): CCC(C)N(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
InChIKey: QRKDKZKWZYMXRV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.37, ALogP 5.66, HBA 5, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(C)Cc1cccnc1
InChIKey: JAWZUNMVMJCVAE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.29, ALogP 4.49, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C1CC1
InChIKey: GHZKNMHXHTVRRM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 431.32, ALogP 5.03, HBA 5, HBD 0, PSA 60.25, QED 0.55
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C1CCOC1
InChIKey: LSHNDUJGDHXRIW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 461.35, ALogP 4.65, HBA 6, HBD 0, PSA 69.48, QED 0.53
Compound (SMILES): COc1cccc(-n2nnc(C3CC3)c2C(=O)N(C)c2ccc(C#N)cc2)c1
InChIKey: OCPRKHMINMQDBA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 373.42, ALogP 3.3, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2F)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: FOEJMROPHNSOJI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.9, ALogP 5.08, HBA 5, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): Cc1sc(-c2nsc(=O)o2)cc1[N+](=O)[O-]
InChIKey: ILBBOKHACYTXRK-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate preincubated for 15 mins prior to substrate challenge measured for 120 mins by fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 244.25, ALogP 2.04, HBA 7, HBD 0, PSA 86.24, QED 0.6
Compound (SMILES): CCCN1CCC(c2ccccc2OC)CC1
InChIKey: RELHZEKCQXCNLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from rat MAO-A receptor expressed in HEK293 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN1CCN(c2ccccc2S(C)(=O)=O)CC1
InChIKey: KLTMOUQCSMUREL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 282.41, ALogP 1.62, HBA 4, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCCN1CCC(c2cccc(OC)c2)CC1
InChIKey: GLXQTIXWCYOZOQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from rat MAO-A receptor expressed in HEK293 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WTJJXQCQGLLXNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 271.33, ALogP 4.29, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc(S(=O)(=O)C3CCCC3)c2)CC1
InChIKey: YICMRDZOCUCKAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.51, ALogP 3.99, HBA 3, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: JOJGUPXVZUGZQN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 611.67, ALogP 7.55, HBA 7, HBD 3, PSA 98.15, QED 0.15
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: ANHVITAFMZYAJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 595.67, ALogP 7.67, HBA 6, HBD 3, PSA 88.92, QED 0.16
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCCCNC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c(NC3CCCCC3)n2c1
InChIKey: KJMDNHZVPHKCMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 565.64, ALogP 7.66, HBA 5, HBD 3, PSA 79.69, QED 0.18
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCCCNC(=O)Nc4ccc(C(F)(F)F)cc4)c(Cl)c3)c(NC3CCCCC3)n2c1
InChIKey: GVIBHEMBVKBBBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 600.09, ALogP 8.32, HBA 5, HBD 3, PSA 79.69, QED 0.17
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NFSRNRJGVTYUJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 585.79, ALogP 7.1, HBA 6, HBD 3, PSA 88.92, QED 0.22
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)NC1CCCCC1
InChIKey: HTIDKVUWWFFRRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 533.72, ALogP 6.46, HBA 6, HBD 3, PSA 88.92, QED 0.26
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(Cl)cc1
InChIKey: IDDJPXYCZPKFEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 562.11, ALogP 7.31, HBA 6, HBD 3, PSA 88.92, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: KZKXNMSTYPBCPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 595.67, ALogP 7.67, HBA 6, HBD 3, PSA 88.92, QED 0.16
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZKDPLGCYQFJQOI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 611.67, ALogP 7.55, HBA 7, HBD 3, PSA 98.15, QED 0.15
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: UHNUFPLLWSSNDX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 632.08, ALogP 7.9, HBA 7, HBD 3, PSA 98.15, QED 0.15
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UFTRELGKIMDDOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 616.08, ALogP 8.02, HBA 6, HBD 3, PSA 88.92, QED 0.16
Compound (SMILES): COc1cc(-c2nc3ccc(F)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZFNDORCOBKPABK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 615.63, ALogP 7.38, HBA 7, HBD 3, PSA 98.15, QED 0.12
Compound (SMILES): COc1cc(-c2nc3ccc(F)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: WVXQNRBKMRKASO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 599.63, ALogP 7.5, HBA 6, HBD 3, PSA 88.92, QED 0.13
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: UWQSTMMMGWPUKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 597.64, ALogP 7.16, HBA 7, HBD 3, PSA 98.15, QED 0.16
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: RKPVMOHMGFALAI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 581.64, ALogP 7.28, HBA 6, HBD 3, PSA 88.92, QED 0.17
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: PZIUGDXJYBYDIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 571.6, ALogP 6.63, HBA 7, HBD 3, PSA 98.15, QED 0.17
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: IGFFMDNYUBMBLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 555.6, ALogP 6.75, HBA 6, HBD 3, PSA 88.92, QED 0.19
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: WCOXXRLXLYBGFA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 602.06, ALogP 7.63, HBA 6, HBD 3, PSA 88.92, QED 0.16
Compound (SMILES): COc1cc(-c2nc3ccc(F)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VSVDMORZXLFJNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 585.6, ALogP 7.11, HBA 6, HBD 3, PSA 88.92, QED 0.14
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: MDYFKHRXLNMCBC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 576.02, ALogP 7.09, HBA 6, HBD 3, PSA 88.92, QED 0.18