lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ccc(F)cc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BQHFXSXRGZRLBR-HKUMRIAESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 535.2, ALogP 0.1, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2ccc(Cl)cc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UVHRQRUESGAOHK-HKUMRIAESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 551.66, ALogP 0.62, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): N#Cc1ccc2c(=O)n([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)ccc2c1
InChIKey: OZPJLFZMWYRSLN-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 542.22, ALogP -0.16, HBA 12, HBD 6, PSA 255.3, QED 0.24
Compound (SMILES): O=c1c2cc(F)ccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PWMTWCIWTNGYAD-HKUMRIAESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human cloned P2Y1 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.2, ALogP 0.1, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cc(Cl)ccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OIBMBKVCJFCFMA-HKUMRIAESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.66, ALogP 0.62, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): N#Cc1ccc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2c1
InChIKey: ITTQCWBIABCPEL-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.22, ALogP -0.16, HBA 12, HBD 6, PSA 255.3, QED 0.24
Compound (SMILES): COc1ccc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2c1
InChIKey: FUWRAPGYMCKHKL-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 547.24, ALogP -0.03, HBA 12, HBD 6, PSA 240.74, QED 0.23
Compound (SMILES): CSc1ccc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2c1
InChIKey: CBVKDLQCDCGAPA-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 563.31, ALogP 0.69, HBA 12, HBD 6, PSA 231.51, QED 0.18
Compound (SMILES): CCC1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: VQLFBCKOXXZMFC-DJNXLDHESA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.5, ALogP 2.35, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2c1
InChIKey: UTBADNCWEIGWDT-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 595.31, ALogP -0.63, HBA 13, HBD 6, PSA 265.65, QED 0.2
Compound (SMILES): O=c1c2cc(Cl)c(Cl)cc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZTEKQXNMTCIJKH-HKUMRIAESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.1, ALogP 1.27, HBA 11, HBD 6, PSA 231.51, QED 0.24
Compound (SMILES): O=c1c2cc(F)c(F)cc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UVFKSFDIWKHRJL-HKUMRIAESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 553.19, ALogP 0.24, HBA 11, HBD 6, PSA 231.51, QED 0.24
Compound (SMILES): CSc1cc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2cc1F
InChIKey: PIOIJNXBHLURIU-BPGGGUHBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 581.3, ALogP 0.82, HBA 12, HBD 6, PSA 231.51, QED 0.18
Compound (SMILES): CN(C)c1cc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2cc1F
InChIKey: BRROWKLRYCFEHH-IXYNUQLISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 578.27, ALogP 0.17, HBA 12, HBD 6, PSA 234.75, QED 0.22
Compound (SMILES): COc1cc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2cc1F
InChIKey: ZTWLGWQROYMNDZ-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.23, ALogP 0.11, HBA 12, HBD 6, PSA 240.74, QED 0.22
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JPNWHMPVXHYIKN-NCOIDOBVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 710.33, ALogP -4.31, HBA 19, HBD 9, PSA 357.92, QED 0.09
Compound (SMILES): O=S(=O)(NC[C@H](O)CN1CCCC1)c1cccc2ccccc12
InChIKey: WFUWCFSYNNOABU-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.44, ALogP 1.57, HBA 4, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): CC(C)CC1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: OKVHTTCXTTYJSU-GGYWPGCISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.55, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): O=S(=O)(NC[C@H](O)CN1CCCC1C1CCCCC1)c1cccc2ccccc12
InChIKey: ROFWNJGKUBGGMG-AIBWNMTMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.59, ALogP 3.52, HBA 4, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIKey: ZQHMDORXGVCDDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 521.56, ALogP 2.3, HBA 12, HBD 1, PSA 125, QED 0.29
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(OCCO)cc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: MDXHGHFPTDKASR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 489.54, ALogP 1.51, HBA 12, HBD 2, PSA 136, QED 0.33
Compound (SMILES): COC(C)COc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: ZWJJTHCAVQUSER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.59, ALogP 2.55, HBA 12, HBD 1, PSA 125, QED 0.31
Compound (SMILES): CC(=O)COc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: KKQZXVHOWDIROP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 501.55, ALogP 2.11, HBA 12, HBD 1, PSA 132.84, QED 0.34
Compound (SMILES): C[S+]([O-])COc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: CNARRPQTMNYNBF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 521.61, ALogP 1.85, HBA 12, HBD 1, PSA 138.83, QED 0.3
Compound (SMILES): COCCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: OPCANNJURSZTNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 517.59, ALogP 2.55, HBA 12, HBD 1, PSA 125, QED 0.28
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(OCCOC4CC4)cc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: VCXBXZUMBAYIBB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 529.61, ALogP 2.7, HBA 12, HBD 1, PSA 125, QED 0.27
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc(Sc4ccccc4C(=O)O)c3O)[C@@H](C)CC[C@]12C
InChIKey: PXYOTUPOITWOPU-JWNPUDRZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15110 nM (pChEMBL 4.820000171661377)
Descriptors: MW 466.64, ALogP 7.29, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): CCCN(C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12)C(C)CC
InChIKey: ZTNQARXYUILYHE-DAFXYXGESA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.54, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CCCN(C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12)C(C)(C)C
InChIKey: QEICWEJXHSYJEP-KRWDZBQOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.54, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): O=S(=O)(NC[C@H](O)CN1CCCCC1)c1cccc2ccccc12
InChIKey: HVJAYFJHJZUVBX-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.47, ALogP 1.96, HBA 4, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): CC1CCCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: IFCYHVCTAATODB-LWKPJOBUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 362.5, ALogP 2.35, HBA 4, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): CCC1CCCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: KMHBKDJSYQLVTR-ZVAWYAOSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.52, ALogP 2.74, HBA 4, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): CC[C@H]1CCCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: KMHBKDJSYQLVTR-ROUUACIJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.52, ALogP 2.74, HBA 4, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): CC(C)C1CCCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: LRAZVNRECMJRGW-LROBGIAVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.55, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): CC1CCCN(C[C@@H](O)CNS(=O)(=O)c2cccc3ccccc23)C1
InChIKey: AOHWSQYKOBBNCW-LWKPJOBUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.5, ALogP 2.21, HBA 4, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): CCC1CCC(C)N(C[C@@H](O)CNS(=O)(=O)c2cccc3ccccc23)C1
InChIKey: HFCVJZGCTXOFHH-TVPLGVNVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.55, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): CC1CC(C)N(C[C@@H](O)CNS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: XTEIDNBHYNANFK-JMLCCBQJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.5, ALogP 2.21, HBA 4, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): CC1CC(C)N(C[C@@H](O)CNS(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIKey: OLWHNGIYJGTQGH-MCIGGMRASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.33, ALogP 2.36, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CC1CC(C)N(C[C@@H](O)CNS(=O)(=O)c2cc(Cl)sc2Cl)C1
InChIKey: MPFZBFNQYBYBCS-RTBKNWGFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 387.35, ALogP 2.42, HBA 5, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): Cc1cc(S(=O)(=O)NC[C@H](O)CN2CC(C)CC2C)c(C)cc1Cl
InChIKey: ACZYRGLADZGESO-KWCHVYNWSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 374.93, ALogP 2.33, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): CCc1cc(Br)ccc1S(=O)(=O)NC[C@H](O)CN1CC(C)CC1C
InChIKey: KAXSUUHPVKUEOE-ZUEPYMLJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 419.39, ALogP 2.38, HBA 4, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): CC(CCc1ccccc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: NCOBQWNOGVZBLA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.51, ALogP 5.51, HBA 1, HBD 2, PSA 44.89, QED 0.43
Compound (SMILES): CC(CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: APLJSSOXDWUNGV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.51, ALogP 5.22, HBA 2, HBD 3, PSA 65.12, QED 0.4
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: APLJSSOXDWUNGV-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.51, ALogP 5.22, HBA 2, HBD 3, PSA 65.12, QED 0.4
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: CIAGCYTVMPWBBD-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.24, ALogP 0.8, HBA 11, HBD 6, PSA 222.4, QED 0.27
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3ccc(Cl)cc3s2)[C@H](O)[C@@H]1O
InChIKey: QYCPVOYPJFZSMP-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.69, ALogP 1.45, HBA 11, HBD 6, PSA 222.4, QED 0.26
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: APLJSSOXDWUNGV-GOSISDBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.51, ALogP 5.22, HBA 2, HBD 3, PSA 65.12, QED 0.4
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3cc(F)ccc3s2)[C@H](O)[C@@H]1O
InChIKey: HUUIYKRAUZLBPZ-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.23, ALogP 0.94, HBA 11, HBD 6, PSA 222.4, QED 0.26
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@@H]1O
InChIKey: NZDFJQYCJSIIQR-FOBYXSAKSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.68, ALogP 1.59, HBA 11, HBD 6, PSA 222.4, QED 0.25
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cccc(OCCN3CCCCC3)c12
InChIKey: RFQUPEWTNAMUKD-XMMPIXPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): COc1ccc2nc([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)sc2c1
InChIKey: SMZVOEBXNPVVPV-HJQYOEGKSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 537.27, ALogP 0.81, HBA 12, HBD 6, PSA 231.63, QED 0.24
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccc(OCCN3CCCCC3)cc12
InChIKey: QCKGPLDJMIKRJD-XMMPIXPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3cc(C(F)(F)F)ccc3s2)[C@H](O)[C@@H]1O
InChIKey: JWOOVSDBHPDOSN-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 575.24, ALogP 1.82, HBA 11, HBD 6, PSA 222.4, QED 0.25
Compound (SMILES): COc1cccc2sc([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)nc12
InChIKey: ZZJPLMUJKOROQY-FAQVLOEFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 537.27, ALogP 0.81, HBA 12, HBD 6, PSA 231.63, QED 0.24
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccc(OCCCN3CCCCC3)cc12
InChIKey: LZNOESOAXCKWKO-RUZDIDTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 539.72, ALogP 6.48, HBA 4, HBD 3, PSA 77.59, QED 0.18
Compound (SMILES): Cc1ccc2oc([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)nc2c1
InChIKey: IBNULJVXKFBDSP-DDHJBXDOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 505.2, ALogP 0.64, HBA 11, HBD 6, PSA 235.54, QED 0.27
Compound (SMILES): Cn1c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)nc2ccccc21
InChIKey: LSDWUCPCIWMCTK-DDHJBXDOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.22, ALogP 0.08, HBA 11, HBD 6, PSA 227.33, QED 0.26
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccc(OCCCCN3CCCCC3)cc12
InChIKey: VFLIQNMALJTWPU-AREMUKBSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 553.75, ALogP 6.87, HBA 4, HBD 3, PSA 77.59, QED 0.16
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccc(OCCCCCN3CCCCC3)cc12
InChIKey: IXHKQKNNYNMMIN-HHHXNRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 567.77, ALogP 7.26, HBA 4, HBD 3, PSA 77.59, QED 0.14
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCN3CCCCC3)ccc12
InChIKey: FACGWONUFWMXPN-XMMPIXPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCCN3CCCCC3)ccc12
InChIKey: XOFSATVVFHWQNG-RUZDIDTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.72, ALogP 6.48, HBA 4, HBD 3, PSA 77.59, QED 0.18
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCCCN3CCCCC3)ccc12
InChIKey: QJGKUEMYSWNJBT-AREMUKBSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 553.75, ALogP 6.87, HBA 4, HBD 3, PSA 77.59, QED 0.16
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCN3CCCC3)ccc12
InChIKey: PACSUZYMICPEQW-HSZRJFAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 511.67, ALogP 5.7, HBA 4, HBD 3, PSA 77.59, QED 0.24
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCCN3CCCC3)ccc12
InChIKey: NANWLMQFBRPPCQ-XMMPIXPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.2
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c(OCCN3CCCCC3)cccc12
InChIKey: KQDKIAODLBHRJT-XMMPIXPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c(OCCCN3CCCCC3)cccc12
InChIKey: RCNYNSOKMPDQDD-RUZDIDTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 539.72, ALogP 6.48, HBA 4, HBD 3, PSA 77.59, QED 0.18
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c(OCCCCN3CCCCC3)cccc12
InChIKey: ZQPYFQRYEPGWRH-AREMUKBSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 553.75, ALogP 6.87, HBA 4, HBD 3, PSA 77.59, QED 0.16
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c(OCCCCCN3CCCCC3)cccc12
InChIKey: MLYRZMZPCCPFGX-HHHXNRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.77, ALogP 7.26, HBA 4, HBD 3, PSA 77.59, QED 0.14
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccccc12
InChIKey: TYMRGXPQAWWLJN-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.82, ALogP 7.61, HBA 5, HBD 2, PSA 66.73, QED 0.14
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(C(=O)c2ccc(OCCN3CCCCC3)cc2)c2ccccc12
InChIKey: OSAJOJOSELCPNF-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 629.8, ALogP 7.25, HBA 6, HBD 2, PSA 83.8, QED 0.15
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCCN3CCCCC3)cc2)c2ccccc12
InChIKey: DMVLBCHMRVTYOT-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 629.84, ALogP 8, HBA 5, HBD 2, PSA 66.73, QED 0.12
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCCCN3CCCCC3)cc2)c2ccccc12
InChIKey: ISGIZFSPEHYUGG-JGCGQSQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 643.87, ALogP 8.39, HBA 5, HBD 2, PSA 66.73, QED 0.11
Compound (SMILES): Cc1c([C@H](C)NC(=O)Cc2c(-c3ccccc3)[nH]c3ccccc23)n(Cc2ccc(OCCN3CC[C@H](C)C3)cc2)c2ccc(O)cc12
InChIKey: KDVOMBYVUBSMGG-YTMVLYRLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 640.83, ALogP 7.99, HBA 5, HBD 3, PSA 82.52, QED 0.13
Compound (SMILES): Cc1c([C@H](C)NC(=O)Cc2c(-c3ccccc3)[nH]c3ccccc23)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
InChIKey: GEKOXTKXWRGFMQ-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 640.83, ALogP 8.14, HBA 5, HBD 3, PSA 82.52, QED 0.13
Compound (SMILES): COc1ccc2nccc(C3CN(CCCNCc4cc5ccccc5[nH]4)C(=O)O3)c2c1
InChIKey: AQOIKSICNYLNIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.51, ALogP 4.4, HBA 5, HBD 2, PSA 79.48, QED 0.41
Compound (SMILES): COc1ccc2nccc(C3CN(CCCN(C)Cc4cc5ccccc5[nH]4)C(=O)O3)c2c1
InChIKey: AEAOMQAWGDKZCV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.54, ALogP 4.74, HBA 5, HBD 1, PSA 70.69, QED 0.43
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
InChIKey: CUWYXEKZVGDQDJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.55, ALogP 4.88, HBA 5, HBD 1, PSA 70.69, QED 0.46
Compound (SMILES): COc1ccc2nccc(C3CN(CC4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
InChIKey: RRMYHKYZMNDGOW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.57, ALogP 5.13, HBA 5, HBD 1, PSA 70.69, QED 0.42
Compound (SMILES): COc1ccc2nccc(C3CN(CC4CCCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1
InChIKey: OBRNQODSNCZSMH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.57, ALogP 5.13, HBA 5, HBD 1, PSA 70.69, QED 0.42
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1
InChIKey: INUSZQXXBJRUKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.52, ALogP 4.49, HBA 5, HBD 1, PSA 70.69, QED 0.49
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCCCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1
InChIKey: ICBYBDKMACZOTP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.57, ALogP 5.27, HBA 5, HBD 1, PSA 70.69, QED 0.43
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2n1
InChIKey: SRUSMBPQXNKIIG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 457.53, ALogP 4.28, HBA 6, HBD 1, PSA 83.58, QED 0.48
Compound (SMILES): O=C1OC(c2ccnc3ccccc23)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: CPIBHOSTAJXYKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 4.87, HBA 4, HBD 1, PSA 61.46, QED 0.51
Compound (SMILES): O=C1OC(c2cccc3ccccc23)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: XIUZRJJVOTWZOZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.53, ALogP 5.48, HBA 3, HBD 1, PSA 48.57, QED 0.47
Compound (SMILES): O=C1OC(c2cnc3ccccc3c2)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: RAAHUCDJWKLDQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.52, ALogP 4.87, HBA 4, HBD 1, PSA 61.46, QED 0.51
Compound (SMILES): O=C1OC(c2ccc3ccccc3n2)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: QWIGSVRSLFXCCC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.52, ALogP 4.87, HBA 4, HBD 1, PSA 61.46, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(OC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: UYCZXPMYHAMWAE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.41, ALogP 2.63, HBA 6, HBD 2, PSA 106.62, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(CC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VBTNLWRDXMHBRC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.44, ALogP 3.04, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc(CCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VMUBMVHUKIYEEN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 417.47, ALogP 3.43, HBA 5, HBD 2, PSA 97.39, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(CCCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: LCCNKKCDBVJHEV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.49, ALogP 3.82, HBA 5, HBD 2, PSA 97.39, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(/C=C/CC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MHMXZGVHZDNEMP-AATRIKPKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.48, ALogP 3.9, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(C(=O)CCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZUXNMEBHGOPNIP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.48, ALogP 3.46, HBA 6, HBD 2, PSA 114.46, QED 0.43
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RYFSQVRNVFCETF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.46, ALogP 2.22, HBA 6, HBD 3, PSA 126.49, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VXTCOPDBGATGEE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 432.44, ALogP 1.98, HBA 6, HBD 3, PSA 126.49, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(CC(=O)NCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: UWMXPCNJHOQMSH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.49, ALogP 2.15, HBA 6, HBD 3, PSA 126.49, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MGBNOWDPMVHDEX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.46, ALogP 2.82, HBA 6, HBD 3, PSA 126.49, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(c3ccncc3)C3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: AUPZVXOMWPYUHR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 523.55, ALogP 3.36, HBA 7, HBD 3, PSA 139.38, QED 0.32
Compound (SMILES): CCC1(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NC(=O)NC1=O
InChIKey: OTYPWJTWIVTSCQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.49, ALogP 2.61, HBA 6, HBD 3, PSA 126.49, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(Cc4ccccc4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZVQXOBXYAOIXSK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 522.56, ALogP 3.45, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NRIFANAMCHKQRL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.52, ALogP 2.86, HBA 6, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(NC(=O)OC(C)(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CLZKGFRECSRANT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.57, ALogP 2.48, HBA 8, HBD 4, PSA 164.82, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCNCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NOXUFSHDRYQLKO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.57, ALogP 2.2, HBA 7, HBD 4, PSA 138.52, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WUUXXJBNJKDVJH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 529.6, ALogP 2.55, HBA 7, HBD 3, PSA 129.73, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FLELGRFHQSJQFR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 557.65, ALogP 3.32, HBA 7, HBD 3, PSA 129.73, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C5CCOCC5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: JAJGEGVZSPWXRV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 599.69, ALogP 3.1, HBA 8, HBD 3, PSA 138.96, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZRAQZYQKZITEAG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 593.66, ALogP 1.88, HBA 8, HBD 3, PSA 163.87, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WFZMQTYFKFRTGC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 599.69, ALogP 3.49, HBA 7, HBD 3, PSA 146.8, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RKUJFFMHPNCFGS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 615.69, ALogP 3.85, HBA 8, HBD 3, PSA 156.03, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QQRACKPWBYRJJI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 530.59, ALogP 1.2, HBA 8, HBD 3, PSA 132.97, QED 0.39
Compound (SMILES): C#CCN1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: MCRBDLJEZXPESB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 554.61, ALogP 1.21, HBA 8, HBD 3, PSA 132.97, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MXSTVAAIMVPNIF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 606.68, ALogP 2.77, HBA 8, HBD 3, PSA 132.97, QED 0.25
Compound (SMILES): Cc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: LCSZAZVGIKVASD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [35S]GTPgammaS from human S1P1 receptor expressed in CHO cells
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 448.44, ALogP 5.78, HBA 5, HBD 1, PSA 85.45, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NIJRSBKAMIDLFF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.64, ALogP 1.98, HBA 8, HBD 3, PSA 132.97, QED 0.36
Compound (SMILES): Cc1cc(C(C)CC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: NPYHQSNOTFSWLT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [35S]GTPgammaS from human S1P1 receptor expressed in CHO cells
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 448.44, ALogP 6.1, HBA 5, HBD 1, PSA 85.45, QED 0.47