lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc2cc(OCCc3ccc(Cl)cc3)ccc2oc1=O
InChIKey: JTMIDHFDFOIFBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.85, HBA 5, HBD 0, PSA 65.74, QED 0.51
Compound (SMILES): Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccc1F
InChIKey: CSGBHDHHPUNOGD-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.47, ALogP 4.77, HBA 6, HBD 1, PSA 100.67, QED 0.38
Compound (SMILES): CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccccn1
InChIKey: XIYFVTRDXPGMEW-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.51, ALogP 4.89, HBA 6, HBD 1, PSA 100.67, QED 0.37
Compound (SMILES): CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1
InChIKey: OWCPJSPQYMOCLB-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.49, ALogP 4.42, HBA 7, HBD 1, PSA 113.56, QED 0.37
Compound (SMILES): Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1
InChIKey: JCBVSCDADXSWFS-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 4.03, HBA 7, HBD 1, PSA 113.56, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
InChIKey: OEXZPKYNJLXYDG-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Replicon Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager). HCV subgenomic replicon containing cells in the control cultures have high luciferase expression in the absence of any inhibitor. The inhibitory activity of the compound was monitored, enabling a dose-response curve for each test compound.
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 712.85, ALogP 5.71, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C
InChIKey: LCHMHYPWGWYXEL-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Replicon Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager). HCV subgenomic replicon containing cells in the control cultures have high luciferase expression in the absence of any inhibitor. The inhibitory activity of the compound was monitored, enabling a dose-response curve for each test compound.
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 762.91, ALogP 6.86, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): CC(=O)Nc1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: KNTYGFGVLHHOQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 343.77, ALogP 3.98, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): COC(=O)c1cc2ccc(OC/C=C(\C)CCC=C(C)C)cc2oc1=O
InChIKey: HMADAONXXOTVPK-XNTDXEJSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 4.65, HBA 5, HBD 0, PSA 65.74, QED 0.41
Compound (SMILES): COC(=O)c1cc2cc(OC/C=C(\C)CCC=C(C)C)ccc2oc1=O
InChIKey: QLALDPLWXIRUTE-XNTDXEJSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 4.65, HBA 5, HBD 0, PSA 65.74, QED 0.41
Compound (SMILES): CCCCCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: QOKVLUFMBVGFPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 304.34, ALogP 3.54, HBA 5, HBD 0, PSA 65.74, QED 0.44
Compound (SMILES): C#CCNCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: KIPYTLOOVYNKFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 301.3, ALogP 1.18, HBA 6, HBD 1, PSA 77.77, QED 0.37
Compound (SMILES): C#CCNCCOc1ccc2ccc(=O)oc2c1
InChIKey: PFYDYKKZITXWEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 243.26, ALogP 1.39, HBA 4, HBD 1, PSA 51.47, QED 0.49
Compound (SMILES): C#CCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: TZGWMEGWELTBLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.23, ALogP 1.59, HBA 5, HBD 0, PSA 65.74, QED 0.47
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO6)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: YMCAVGXTSCNFDE-BBACVFHCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 796.93, ALogP 5.58, HBA 10, HBD 4, PSA 193.1, QED 0.15
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(C)(C)C4)n2)cc(C)c1OCCC(=O)O
InChIKey: ASGACAJDKCOUPX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 468.62, ALogP 6.27, HBA 6, HBD 1, PSA 85.45, QED 0.42
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(C)(C)C4)n2)cc(C)c1OCCNCCC(=O)O
InChIKey: KCXHHSKFPMBLOQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 511.69, ALogP 5.86, HBA 7, HBD 2, PSA 97.48, QED 0.31
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c(CC(C)C)c2C)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: OYISSSFCGPOJML-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 475.65, ALogP 3.84, HBA 6, HBD 3, PSA 95.86, QED 0.41
Compound (SMILES): Cc1cc(CCC(=O)c2ccc(CC(C)C)s2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: BKGDRMGLOODFKZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 447.6, ALogP 3.23, HBA 6, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): Cc1cc(-c2noc(-c3sc(C)c4c3CCC(C)(C)C4)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: JTLDWYUGGKDBBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.63, ALogP 3.75, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CCc1c(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(C)c3)no2)sc(C)c1CC(C)C
InChIKey: KPBIFJBIOKRWRR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 501.65, ALogP 4, HBA 8, HBD 3, PSA 117.71, QED 0.36
Compound (SMILES): Cc1cc(-c2noc(-c3sc(C)c(CC(C)C)c3C)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: AXAPDELCHKZJAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.62, ALogP 3.75, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): Cc1cc(-c2noc(-c3scc(CC(C)C)c3C)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: OVKKFHCTLCSFTN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 473.6, ALogP 3.44, HBA 8, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): Cc1cc(-c2noc(-c3cc(CC(C)C)c(C)s3)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: BVAJHDUZKISYLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 473.6, ALogP 3.44, HBA 8, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): Cc1cc(-c2noc(-c3ccc(CC(C)C)s3)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: ILVRUMFBLNDKTM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 459.57, ALogP 3.13, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CCCCc1ccc(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(C)c3)no2)s1
InChIKey: JQGGVDHMJPUDGR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 459.57, ALogP 3.27, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): CCCc1ccc(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(C)c3)no2)s1
InChIKey: QFHYCYXRORRSRK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.54, ALogP 2.88, HBA 8, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): CCc1ccc(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(C)c3)no2)s1
InChIKey: RKBCKRDSEUUCBO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 431.51, ALogP 2.49, HBA 8, HBD 3, PSA 117.71, QED 0.48
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(C)(C)C4)n2)cc(C)c1OC[C@@H](C)CO
InChIKey: YVWLDHVWVZWILJ-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 468.66, ALogP 6.42, HBA 6, HBD 1, PSA 68.38, QED 0.41
Compound (SMILES): CCCc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c2c1CC(C)(C)CC2
InChIKey: BEEPPDARNOSXDP-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.71, ALogP 4.65, HBA 8, HBD 3, PSA 117.71, QED 0.32
Compound (SMILES): CCc1cc(-c2noc(-c3sc(OC)c4c3CCC(C)(C)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: WOOOCCMCMKVQTL-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 529.66, ALogP 3.71, HBA 9, HBD 3, PSA 126.94, QED 0.36
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CCCC2
InChIKey: LPZCEPBYWPEPCI-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.58, ALogP 4.35, HBA 5, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC(C)(C)CC2
InChIKey: BGMDRBZKUOHHHY-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.64, ALogP 4.99, HBA 5, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC(CC)(CC)CC2
InChIKey: HCYALZCSXBDQMK-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 472.69, ALogP 5.77, HBA 5, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC1(CC2)CC1
InChIKey: KWUVQUSVXCJLCZ-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 442.62, ALogP 4.74, HBA 5, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC1(CCCC1)CC2
InChIKey: OHSDLDNBTORZSV-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 470.68, ALogP 5.52, HBA 5, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2c1CC(C)CC2
InChIKey: JSXNFWTXYHSRFK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 430.61, ALogP 4.6, HBA 5, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2c1C[C@@H](O)CC2
InChIKey: CXIRFGJKMZZVKK-ZENAZSQFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.58, ALogP 3.32, HBA 6, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2c1C[C@@](C)(O)CC2
InChIKey: FUKYKRAYQQPHTD-LYIYLXCWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.61, ALogP 3.71, HBA 6, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2c1C[C@@H](N(C)C)CC2
InChIKey: BNAYGRHAZCJGKP-XJDOXCRVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.65, ALogP 3.89, HBA 6, HBD 2, PSA 70, QED 0.53
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCCC4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AHMAZHQESFGFID-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 499.63, ALogP 3.63, HBA 8, HBD 3, PSA 117.71, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(CC)(CC)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: YUHSOKMWCAJTSK-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 555.74, ALogP 5.04, HBA 8, HBD 3, PSA 117.71, QED 0.29
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC3(CC3)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: CFXCKBDYAKGPEE-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525.67, ALogP 4.02, HBA 8, HBD 3, PSA 117.71, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC3(CCCC3)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: XXYNQALLTAYNRF-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 553.73, ALogP 4.8, HBA 8, HBD 3, PSA 117.71, QED 0.33
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: PJLPVBWBZXNRJL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.66, ALogP 3.85, HBA 6, HBD 3, PSA 95.86, QED 0.44
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNCCC(=O)O
InChIKey: CRGMVMWZYJXJFT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.69, ALogP 4.81, HBA 6, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CN1CC(C(=O)O)C1
InChIKey: YRZPYAGPAYPWKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 513.7, ALogP 4.76, HBA 6, HBD 2, PSA 87.07, QED 0.45
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1CCC(=O)O
InChIKey: RCRWPNBOCUJMCZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.6, ALogP 6.02, HBA 3, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): CCc1cc(CCC(=O)c2scc3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: XZYNYUFRYDQRHD-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 487.66, ALogP 3.8, HBA 6, HBD 3, PSA 95.86, QED 0.42
Compound (SMILES): CCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: SUAICGNLJMSPHH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.69, ALogP 4.11, HBA 6, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): CCc1cc(CCC(=O)c2sc(CC)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: SDXLHVQJWQGFII-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 515.72, ALogP 4.36, HBA 6, HBD 3, PSA 95.86, QED 0.37
Compound (SMILES): CCCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c2)c2c1CC(C)(C)CC2
InChIKey: IXTGTMNBGRADKG-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 529.74, ALogP 4.75, HBA 6, HBD 3, PSA 95.86, QED 0.33
Compound (SMILES): CCc1cc(CCC(=O)c2sc(C(F)(F)F)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: XIXKUPRCFBWXSD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 555.66, ALogP 4.82, HBA 6, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): CCc1cc(CCC(=O)c2sc(OC)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: YLJFDDRJFPPSLG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 517.69, ALogP 3.81, HBA 7, HBD 3, PSA 105.09, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3scc4c3CCC(C)(C)C4)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: VVJISDGXXLNRLA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 499.63, ALogP 3.7, HBA 8, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): CCc1cc(-c2noc(-c3sc(C)c4c3CCC(C)(C)C4)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: NQFHQWJVXNDTJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 513.66, ALogP 4.01, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(C)(C)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: TVOYOGHTHJJTRD-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 527.69, ALogP 4.26, HBA 8, HBD 3, PSA 117.71, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1O
InChIKey: DNOUMIIJEFXPEV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.53, ALogP 5.71, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCO
InChIKey: XMGHFPNAYBGQQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.58, ALogP 5.37, HBA 4, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCCO
InChIKey: NDEKKHJRNCEJJH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.61, ALogP 5.76, HBA 4, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CO
InChIKey: MUJDBLGXPNLFCY-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 430.61, ALogP 4.74, HBA 5, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@H](O)CO
InChIKey: MUJDBLGXPNLFCY-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 430.61, ALogP 4.74, HBA 5, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCN
InChIKey: BMKLTSUONMBGPY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 399.6, ALogP 5.34, HBA 4, HBD 1, PSA 52.32, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCNCCO
InChIKey: IIXKDUHXTJKALH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.65, ALogP 4.96, HBA 5, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCCNCCO
InChIKey: IRSNCURNEFLCLM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 457.68, ALogP 5.35, HBA 5, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CN
InChIKey: CGCHAJLAELEKCS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.63, ALogP 4.7, HBA 5, HBD 2, PSA 72.55, QED 0.6
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNCCO
InChIKey: BJXYKQSYVBGLCS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.68, ALogP 4.33, HBA 6, HBD 3, PSA 78.79, QED 0.33
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[K+]
InChIKey: BAYJYBALPIYBQQ-NBTZWHCOSA-M
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) in DMPC liposomes by surface plasmon resonance analysis
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: ZKQIRZBNHQBAND-YYADALCUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 530.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 639.68, ALogP 5.93, HBA 9, HBD 2, PSA 122.33, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
InChIKey: PKRFQEZVEWMYDS-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/Hong Kong/68(H3N2) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 325.41, ALogP 1.43, HBA 4, HBD 4, PSA 111.51, QED 0.42
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): CC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1
InChIKey: PHIKAOOZNGLKDI-QQTULTPQSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 435.55, ALogP 5.33, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CC/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIKey: UFZZMZCIWOEUKP-HIXSDJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells
Measurement: Ki = 9.74 nM (pChEMBL 8.010000228881836)
Descriptors: MW 405.52, ALogP 5.32, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): C/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIKey: LGTLOCBNEXITRB-XQNSMLJCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells
Measurement: Ki = 5.98 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.49, ALogP 4.93, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIKey: WLMLZKXAEFRSCP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 375.49, ALogP 4.75, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)cc2)[nH]1)C(C)C
InChIKey: JQAPVYUJGNPKDM-OXTACIITSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 823.03, ALogP 7.93, HBA 9, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C(=O)OC(C)(C)C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: VIEYATVGDANFPT-GRZCADDISA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 21.09 nM (pChEMBL 7.679999828338623)
Descriptors: MW 975.22, ALogP 6.6, HBA 12, HBD 3, PSA 211.87, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCNCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: QJPGPWKEDSKYEI-HEHSXRTMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 875.1, ALogP 4.95, HBA 11, HBD 4, PSA 194.36, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HOJVSBFCOGVKKL-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 903.16, ALogP 5.69, HBA 11, HBD 3, PSA 185.57, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC3CC3)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LXLBEFCZPYQOGT-JKHTYAJZSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 929.19, ALogP 6.08, HBA 11, HBD 3, PSA 185.57, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCOC)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: JSDRGYGJHPXCRG-PRCZGDHOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCOC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: RHOINRMKFHAUBR-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 987.15, ALogP 6.2, HBA 12, HBD 3, PSA 194.8, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCS(C)(=O)=O)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HNPVDMKKTBSQIX-PRCZGDHOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 981.25, ALogP 4.71, HBA 13, HBD 3, PSA 219.71, QED 0.25