lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: XRZMHKTZJWSXPQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.49, ALogP 3.49, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CCN(CC)C(=O)CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: WVNZODFRLMLDAL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 422.55, ALogP 4.27, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): O=C(CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCCCC1
InChIKey: SYDJFDHCVPRQIP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 434.56, ALogP 4.42, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=C(CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCOCC1
InChIKey: LZTBBMYTELVXQM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 436.53, ALogP 3.26, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): Fc1ccc(Cn2c(C3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1
InChIKey: LUFOXAFMTZDQHJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 390.46, ALogP 4.59, HBA 5, HBD 0, PSA 47.09, QED 0.5
Compound (SMILES): OCCN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: DFNGZIPWXHTTPA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 353.44, ALogP 3.4, HBA 4, HBD 1, PSA 41.29, QED 0.76
Compound (SMILES): Fc1ccc(Cn2c([C@@H]3CCCNC3)nc3ccccc32)cc1
InChIKey: VIEHHRQCEMIKCL-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 309.39, ALogP 3.69, HBA 3, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): c1ccc(OCCn2c(C3CCCNC3)nc3ccccc32)cc1
InChIKey: YKMYFJKVCCQVAY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 321.42, ALogP 3.58, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1
InChIKey: ZFUMGFQOKSXSLS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.53, ALogP 3.38, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): c1ccc(OCCn2c(C3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1
InChIKey: YSFFIZSLOXOSOV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 402.5, ALogP 4.48, HBA 6, HBD 0, PSA 56.32, QED 0.46
Compound (SMILES): Cc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1
InChIKey: IGUBZXXWVQQSPY-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 307.4, ALogP 3.05, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1
InChIKey: XFQZALCRWJDNNK-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 311.36, ALogP 2.88, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCO3)nc3ccccc32)cc1C
InChIKey: LXOHJARDVFSOPS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 321.42, ALogP 3.36, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: MCVGJQYUOLRXOM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 323.47, ALogP 3.77, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): COc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWDWBOARDFBZAD-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 339.46, ALogP 3.47, HBA 5, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): COc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: SWDWBOARDFBZAD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 339.46, ALogP 3.47, HBA 5, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@H]2CCCC[C@H]2O1
InChIKey: DJKJVWJQAVGLHJ-WCQYABFASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): CCCCCCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCCN(C)C)o1
InChIKey: ODBTWFVHNVIYTH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsome FAAH assessed as reduction in 4-pyren-1-ylbutanoic acid release after 60 mins by reverse phase HPLC-based fluorescence method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.64, ALogP 4.69, HBA 6, HBD 0, PSA 80.48, QED 0.25
Compound (SMILES): CCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1
InChIKey: MOHIJRVUFNKNRH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsome FAAH assessed as reduction in 4-pyren-1-ylbutanoic acid release after 60 mins by reverse phase HPLC-based fluorescence method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.67, ALogP 5.08, HBA 6, HBD 0, PSA 80.48, QED 0.22
Compound (SMILES): CCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCCN(C)C)o1
InChIKey: IOAQNRRBRVWKGY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsome FAAH assessed as reduction in 4-pyren-1-ylbutanoic acid release after 60 mins by reverse phase HPLC-based fluorescence method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.53, ALogP 3.13, HBA 6, HBD 0, PSA 80.48, QED 0.37
Compound (SMILES): CCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1
InChIKey: RJHFKVDMEFILJJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsome FAAH assessed as reduction in 4-pyren-1-ylbutanoic acid release after 60 mins by reverse phase HPLC-based fluorescence method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 386.56, ALogP 3.52, HBA 6, HBD 0, PSA 80.48, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-]
InChIKey: MKYHPKQYDCBHBD-UHFFFAOYSA-M
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsome FAAH assessed as reduction in 4-pyren-1-ylbutanoic acid release after 60 mins by reverse phase HPLC-based fluorescence method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.67, ALogP 4.83, HBA 5, HBD 0, PSA 77.24, QED 0.18
Compound (SMILES): CCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-]
InChIKey: NGHFWLRDSUSWMI-UHFFFAOYSA-M
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsome FAAH assessed as reduction in 4-pyren-1-ylbutanoic acid release after 60 mins by reverse phase HPLC-based fluorescence method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.7, ALogP 5.22, HBA 5, HBD 0, PSA 77.24, QED 0.16
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(=C/C)CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: RPSZQKFPURNXFI-MTIUZVMISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 464.56, ALogP 4.89, HBA 5, HBD 1, PSA 92.87, QED 0.42
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(C)=C/CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: HYYXCKYRDBFMBH-ICVDDYDLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 464.56, ALogP 4.89, HBA 5, HBD 1, PSA 92.87, QED 0.42
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: AKXRQCXICDJIPB-ZOMMWANESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 464.56, ALogP 4.74, HBA 5, HBD 1, PSA 92.87, QED 0.43
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: SNQXXUFDGAPQMX-WYPHMJFBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 478.59, ALogP 5.13, HBA 5, HBD 1, PSA 92.87, QED 0.42
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: ZWOZNKRLUBGDAD-XHKITAOQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.59, ALogP 5.13, HBA 5, HBD 1, PSA 92.87, QED 0.38
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)(C)CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: PKBVKAPKPOKITO-PRGXZJRWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.35
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CC(C)(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: ZWXKSBKVMQADJG-PWANEJKLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.37
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(CC)CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: ISXUDGNVHDUHHC-AKISVASBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.33
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: FOLFRKHUARXLNX-AFBVSDSISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.33
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)CCC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: WZQRDISARZJDQC-BATCYVKZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 492.62, ALogP 5.52, HBA 5, HBD 1, PSA 92.87, QED 0.33
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(C)=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: KOJPJURNPLRYEH-VCZHXWPOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 506.64, ALogP 5.91, HBA 5, HBD 1, PSA 92.87, QED 0.3
Compound (SMILES): Cc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(C)S(C)(=O)=O)c1
InChIKey: NNVDIXHOVATNMH-UHFFFAOYSA-N
Target: Heat shock protein beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04792
Assay: Inhibition of HSP27 (unknown origin) by insulin aggregation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.56, ALogP 4.26, HBA 6, HBD 1, PSA 94.17, QED 0.54
Compound (SMILES): Cc1cccc2c(N3CCN(C)CC3)nc(N)nc12
InChIKey: PDUQNIYNBWODRK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 257.34, ALogP 1.27, HBA 5, HBD 1, PSA 58.28, QED 0.83
Compound (SMILES): CN1CCN(c2nc(N)nc3c(Br)cccc23)CC1
InChIKey: ZADMGAMTQIMWQB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.21, ALogP 1.73, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): CN1CCN(c2nc(N)nc3c(-c4ccccc4)cccc23)CC1
InChIKey: QHMVVLDLRDAYQR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 319.41, ALogP 2.63, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): Cc1cccc(C)c1-c1cccc2c(N3CCN(C)CC3)nc(N)nc12
InChIKey: XFTTTWALLGOVFT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.47, ALogP 3.25, HBA 5, HBD 1, PSA 58.28, QED 0.77
Compound (SMILES): CN1CCN(c2nc(N)nc3c(-c4ccc(C#N)cc4)cccc23)CC1
InChIKey: PTDJWQPNFNQWFW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 344.42, ALogP 2.5, HBA 6, HBD 1, PSA 82.07, QED 0.77
Compound (SMILES): COc1ccc(-c2cccc3c(N4CCN(C)CC4)nc(N)nc23)cc1
InChIKey: SVHSILINUUEVLV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 349.44, ALogP 2.64, HBA 6, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): CC(=O)c1cccc(-c2cccc3c(N4CCN(C)CC4)nc(N)nc23)c1
InChIKey: DSTNEAOJRGCBHS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.45, ALogP 2.83, HBA 6, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): CN1CCN(c2nc(N)nc3c(-c4ccoc4)cccc23)CC1
InChIKey: YESBIPSCLZSAKX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): Cc1ccc2nc(N)nc(N3CCN(C)CC3)c2c1
InChIKey: HMXNGCFQXNDZFX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 257.34, ALogP 1.27, HBA 5, HBD 1, PSA 58.28, QED 0.83
Compound (SMILES): Cc1ccc2c(N3CCN(C)CC3)nc(N)nc2c1
InChIKey: LCMDZHCZYJSYHC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 257.34, ALogP 1.27, HBA 5, HBD 1, PSA 58.28, QED 0.83
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(Br)ccc23)CC1
InChIKey: KFXFTLIETQDBCL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 322.21, ALogP 1.73, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccccc4)ccc23)CC1
InChIKey: NGNHOAAALNOASV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.41, ALogP 2.63, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(N3CCN(C)CC3)nc(N)nc2c1
InChIKey: JYNVTOGGFAIUOG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.47, ALogP 3.25, HBA 5, HBD 1, PSA 58.28, QED 0.77
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccc(C#N)cc4)ccc23)CC1
InChIKey: SAWMJDZZDANVFD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.42, ALogP 2.5, HBA 6, HBD 1, PSA 82.07, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCN(C)CC4)nc(N)nc3c2)cc1
InChIKey: CPQXBQUJESTPCP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 349.44, ALogP 2.64, HBA 6, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(N4CCN(C)CC4)nc(N)nc3c2)c1
InChIKey: HBESLNGLGWHLLL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.45, ALogP 2.83, HBA 6, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccoc4)ccc23)CC1
InChIKey: ZULPGIJFVSVHRG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccsc4)ccc23)CC1
InChIKey: PRWLDKKWXOINJS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 325.44, ALogP 2.69, HBA 6, HBD 1, PSA 58.28, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccco4)ccc23)CC1
InChIKey: ICIGFIHEQAKGAX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(-c3ccco3)cc2n1
InChIKey: UBEJREHBDACTGD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 295.35, ALogP 1.88, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccccc3)ccc21.Cl
InChIKey: BWGPOCIWSVIFSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.51, ALogP 4.43, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(F)cc3)ccc21.Cl
InChIKey: ULBKPJHJSKIGKA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 409.5, ALogP 4.57, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3cccc(F)c3)ccc21.Cl
InChIKey: IUWOMPIRUPFCCS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.5, ALogP 4.57, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccccc3F)ccc21.Cl
InChIKey: IZIVCNHGDOYWII-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 409.5, ALogP 4.57, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCC(C)c3ccccc3)ccc21.Cl
InChIKey: ANQVIQIGHGBHKO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 405.54, ALogP 5, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCC(C)Cc3ccccc3)ccc21.Cl
InChIKey: KCQZZCFFTWZPLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 405.54, ALogP 4.68, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC(C)CCc3ccccc3)ccc21.Cl
InChIKey: ZTWHTIRSHUKUQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.54, ALogP 4.82, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCC(C)(C)Cc3ccccc3)ccc21.Cl
InChIKey: BNBZZHKUIQPCCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.57, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@H](C)Cc3ccc(F)cc3)ccc21.Cl
InChIKey: WGYXMUWTWHPDGB-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 423.53, ALogP 4.82, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@@H](C)Cc3ccc(F)cc3)ccc21.Cl
InChIKey: WGYXMUWTWHPDGB-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 423.53, ALogP 4.82, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): CC[C@H](COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C)Cc1ccc(F)cc1.Cl
InChIKey: KDLCKIGJCVOEQE-FYZYNONXSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.56, ALogP 5.21, HBA 3, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@H](Cc3ccc(F)cc3)C(C)C)ccc21.Cl
InChIKey: FYLJMGYCCMWDHT-BQAIUKQQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 451.58, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@@H](C)Cc3ccc(Cl)cc3)ccc21.Cl
InChIKey: QUXDNGDMLJMCTF-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 439.98, ALogP 5.33, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2oc3c(c2c1)CCNC3
InChIKey: ILUMPMYJXUWNQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 313.38, ALogP 2.91, HBA 4, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CNCC3
InChIKey: HKCRMSMUMPAIPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 313.38, ALogP 2.91, HBA 4, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)CNCC3
InChIKey: WDRSQVMCYDMWAP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch express assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.37, ALogP 3.05, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc2c3c(oc2c1)CNCC3
InChIKey: LUVAFCKEZBXAFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 331.37, ALogP 3.05, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)CNCC4)c1
InChIKey: YEBRPZZKXXABFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.4, ALogP 2.92, HBA 5, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: UJGWKHGEWIJNQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 341.43, ALogP 3.65, HBA 4, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: RNCHJFORGOZCAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch express assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.42, ALogP 3.79, HBA 4, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)C(C)(C)NCC4)c1
InChIKey: LGIMMMWXZRZDHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 371.46, ALogP 3.66, HBA 5, HBD 1, PSA 68.54, QED 0.76
Compound (SMILES): CC1(C(F)(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: MXILMRCUZDBQJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch express assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.39, ALogP 4.33, HBA 4, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): CC1(C(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: KJOGLIKJNJFQMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch express assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.4, ALogP 4.03, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COCC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: DTFIZXBTCSCPFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 389.45, ALogP 3.41, HBA 5, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3
InChIKey: MWYHJSSIWDLJIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch express assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOC1)NCC3
InChIKey: BWJSQXMXWCOSKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 387.43, ALogP 3.17, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3
InChIKey: OVDCCBDDPCBOAW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch express assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(CCCCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: KHBDVZXSYMIABG-UYDPPMCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 494.63, ALogP 5.44, HBA 5, HBD 1, PSA 92.87, QED 0.24
Compound (SMILES): CC(C)(C)N.CC(C)=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: HVDWSUSFZJNVOI-WIWNYAJDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 506.64, ALogP 5.91, HBA 5, HBD 1, PSA 92.87, QED 0.3
Compound (SMILES): C/C=C/C=C(\C)C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: SMGLSILFHMHBNX-PFJIZMFQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 506.64, ALogP 5.91, HBA 5, HBD 1, PSA 92.87, QED 0.3
Compound (SMILES): CC(C)(C)N.CCC/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: RSZFTQBBORCWJA-GTLPDFJVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 494.63, ALogP 5.75, HBA 5, HBD 1, PSA 92.87, QED 0.38
Compound (SMILES): CC(C)(C)N.CCCCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: PRMPLPUTGBCNSL-ZOPWRRQWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 496.65, ALogP 5.97, HBA 5, HBD 1, PSA 92.87, QED 0.34
Compound (SMILES): C=CCCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: RRVTXWCVZWVWJK-ZOPWRRQWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 494.63, ALogP 5.75, HBA 5, HBD 1, PSA 92.87, QED 0.28
Compound (SMILES): C=CCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: ONNKUHCVHJWEJA-HHGXBXNCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 480.61, ALogP 5.36, HBA 5, HBD 1, PSA 92.87, QED 0.41
Compound (SMILES): CC(C)(C)N.Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/C1CC1)[C@H](C(=O)O)C2
InChIKey: SYGFAYUPSRRFQD-NYEZBPTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 492.62, ALogP 5.36, HBA 5, HBD 1, PSA 92.87, QED 0.42
Compound (SMILES): CC(C)(C)N.Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/C=C/CO)[C@H](C(=O)O)C2
InChIKey: OLWVWETYKSNMOU-SRTNTRBNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 508.62, ALogP 4.5, HBA 6, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): CC(C)(C)N.CCC(O)/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: GWPMPUWFOPLRNZ-QBGHIRLNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 510.63, ALogP 4.72, HBA 6, HBD 2, PSA 113.1, QED 0.4
Compound (SMILES): CC(C)(C)N.CCOC/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: IBZRXJZNXBDOQB-JXGOORMQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 510.63, ALogP 4.98, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CC(C)(C)N.CCO/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: FHJPLURJYMYFTI-ANELPYDYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 496.6, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CC(C)(C)N.CCOCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: FCWWUILRFLZFNJ-HETYFVRYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 498.62, ALogP 4.82, HBA 6, HBD 1, PSA 102.1, QED 0.4
Compound (SMILES): CC(C)(C)N.Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/c1ccco1)[C@H](C(=O)O)C2
InChIKey: HDUWLWGHVLFJRV-DTOOJYAISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 518.61, ALogP 5.7, HBA 6, HBD 1, PSA 106.01, QED 0.32
Compound (SMILES): CC(C)(C)N.Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/c1cccs1)[C@H](C(=O)O)C2
InChIKey: OANQFNXPYLKBLD-DTOOJYAISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 534.68, ALogP 6.17, HBA 6, HBD 1, PSA 92.87, QED 0.3
Compound (SMILES): NC(=O)C1(CCc2ccc(OCc3ccccc3Cl)cc2)COC(=O)N1
InChIKey: VIXIHNMGNDQBFH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.82, ALogP 2.82, HBA 4, HBD 2, PSA 90.65, QED 0.78
Compound (SMILES): CCCCCCCCOc1ccc(CCC2(C(N)=O)COC(=O)N2)cc1
InChIKey: JUKNHKHVZNDRMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.47, ALogP 3.32, HBA 4, HBD 2, PSA 90.65, QED 0.56
Compound (SMILES): NC(=O)C1(CCc2ccc(OCc3ccc(Cl)cc3)cc2)COC(=O)N1
InChIKey: GTCOPJFZVPGUCA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.82, ALogP 2.82, HBA 4, HBD 2, PSA 90.65, QED 0.78
Compound (SMILES): NC(=O)C1(CCc2ccc(OCCCc3ccccc3)cc2)COC(=O)N1
InChIKey: KKUSDYHGFGILBP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 368.43, ALogP 2.59, HBA 4, HBD 2, PSA 90.65, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(CCC3(C(N)=O)COC(=O)N3)cc2)cc1
InChIKey: ZMSSVBZIPRFESG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.49, ALogP 3.46, HBA 4, HBD 2, PSA 90.65, QED 0.75
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Br)c([N+](=O)[O-])n1
InChIKey: KSIZQEOUGHRXAO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.62, ALogP 4.17, HBA 5, HBD 0, PSA 74.49, QED 0.42
Compound (SMILES): Cc1ccc(OCCOc2ccc(Br)cc2Cl)c([N+](=O)[O-])n1
InChIKey: BBFSWXUPRHQKDN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.62, ALogP 4.17, HBA 5, HBD 0, PSA 74.49, QED 0.42
Compound (SMILES): COc1cc(Cl)ccc1OCCOc1ccc(C)nc1[N+](=O)[O-]
InChIKey: SSEVJABLEYFMJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 338.75, ALogP 3.42, HBA 6, HBD 0, PSA 83.72, QED 0.44
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2F)c([N+](=O)[O-])n1
InChIKey: ZKMQBMWJOJMQPQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 326.71, ALogP 3.55, HBA 5, HBD 0, PSA 74.49, QED 0.46
Compound (SMILES): Cc1ccc(OCCOc2ccc(F)cc2Cl)c([N+](=O)[O-])n1
InChIKey: MMLNTTNDNUPCTK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.71, ALogP 3.55, HBA 5, HBD 0, PSA 74.49, QED 0.46
Compound (SMILES): Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2F)c([N+](=O)[O-])n1
InChIKey: MNHWDMBZDKIBTA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.26, ALogP 2.8, HBA 7, HBD 0, PSA 117.63, QED 0.43
Compound (SMILES): Cc1ccc(OCCOc2cc(Cl)cc([N+](=O)[O-])c2)c([N+](=O)[O-])n1
InChIKey: UWDQHKIIIVATOT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.72, ALogP 3.32, HBA 7, HBD 0, PSA 117.63, QED 0.43
Compound (SMILES): Cc1ccc(OCCOc2ccc(Br)cc2C(F)(F)F)c([N+](=O)[O-])n1
InChIKey: JERCGDSEVKGARJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 421.17, ALogP 4.54, HBA 5, HBD 0, PSA 74.49, QED 0.39
Compound (SMILES): Cc1ccc(OCCCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: VCVIFVBGBHTVOV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.19, ALogP 4.62, HBA 4, HBD 0, PSA 65.26, QED 0.44
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIKey: AJEOGSBQKWOWOV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.18, ALogP 4.67, HBA 4, HBD 0, PSA 61.6, QED 0.43