lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1
InChIKey: IDEUSVQRLWLHPE-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 431.54, ALogP 4.07, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CCc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1
InChIKey: REEVNDMVOWQIPI-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.57, ALogP 4.62, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): CCc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1
InChIKey: QHYFORHRKYKDOW-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.57, ALogP 4.62, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): COc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1OC
InChIKey: CMYMJBBVHUYZQV-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 461.57, ALogP 4.08, HBA 7, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccc5c(c4)OCCO5)n3)C2)cc1
InChIKey: UIISEQIERCJOIL-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.55, ALogP 3.83, HBA 7, HBD 2, PSA 88.61, QED 0.58
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1
InChIKey: QUEDIKQBESDHRT-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 461.57, ALogP 4.08, HBA 7, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)Nc4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: LCVXWQHPHBBICE-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 463.54, ALogP 4.1, HBA 8, HBD 2, PSA 97.84, QED 0.52
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: GZASFQJHPYLYRJ-IBGZPJMESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 477.57, ALogP 3.78, HBA 8, HBD 2, PSA 97.84, QED 0.48
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCCc4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: JWEFMNVXBCOSGY-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 491.59, ALogP 3.82, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCCCc4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: AXGLRXAAGNTSJZ-NRFANRHFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 505.62, ALogP 4.21, HBA 8, HBD 2, PSA 97.84, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCC(=O)c4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: SFVKCBLQHTYAIX-IBGZPJMESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 505.58, ALogP 3.46, HBA 9, HBD 2, PSA 114.91, QED 0.4
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)N[C@@H](C)c4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: QFQACCUHQHRHKF-ICSRJNTNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 491.59, ALogP 4.34, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)N[C@H](C)c4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: QFQACCUHQHRHKF-QUCCMNQESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 491.59, ALogP 4.34, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4C)C3)n2)cc(OC)c1OC
InChIKey: ICIGGGSAKABNEX-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 491.59, ALogP 4.09, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(C)c4)C3)n2)cc(OC)c1OC
InChIKey: OZNRQZFKHOJXCQ-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 491.59, ALogP 4.09, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(OC(F)(F)F)c4)C3)n2)cc(OC)c1OC
InChIKey: LDRVTAIULYJYRP-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 561.56, ALogP 4.68, HBA 9, HBD 2, PSA 107.07, QED 0.37
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O
InChIKey: MEIDFYXKGOBTGS-BRSBDYLESA-N
Target: Acylamino-acid-releasing enzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P19205
Assay: Inhibition of pig APEH using acetyl-Ala-pNA as substrate incubated for 2 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 591.66, ALogP 0.24, HBA 7, HBD 5, PSA 179.38, QED 0.21
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@@H]1CC=C(C)CC1
InChIKey: QZHVNXNQIQXHJI-XITMGRHOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-induced STAT3 activation in human HeLa cells expressing p4xM67-tk-Luc treated 30 mins before TNFalpha challenge measured after 6 hrs
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.51, ALogP 3.08, HBA 5, HBD 3, PSA 79.15, QED 0.63
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIKey: LUWILVRLYFAKPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)Cc1ccccc1NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: BVCIPCDOIQHDME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 450.58, ALogP 4.97, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)c1
InChIKey: AHSRHMMHWWWQOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 450.58, ALogP 4.97, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIKey: VGPHZQSTCRIBBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 3987 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.58, ALogP 4.97, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIKey: AGLJBZAGIPLHTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 450.58, ALogP 4.72, HBA 4, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(O)c1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
InChIKey: FBEFPALAZDNXFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.57, ALogP 4.49, HBA 6, HBD 2, PSA 101.29, QED 0.71
Compound (SMILES): O=C(O)c1cnc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)s1
InChIKey: VWZRUULACALJDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.57, ALogP 4.49, HBA 6, HBD 2, PSA 101.29, QED 0.71
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
InChIKey: LWHVVWUMGMJTKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 457.6, ALogP 4.42, HBA 6, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): O=C(O)Cc1cnc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)s1
InChIKey: AJQHJXOFVJLPKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 457.6, ALogP 4.42, HBA 6, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): O=C(O)CCc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
InChIKey: SYBONVBDFTYUQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 471.62, ALogP 4.81, HBA 6, HBD 2, PSA 101.29, QED 0.6
Compound (SMILES): O=C(N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)N(C1CCCCC1)C1CC1
InChIKey: IKIIZIZOUKJDOA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.05, ALogP 4.51, HBA 4, HBD 1, PSA 90.03, QED 0.67
Compound (SMILES): CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1
InChIKey: DFUDUOPNHOXDIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.03, ALogP 4.36, HBA 4, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): O=C(N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)N(C1CCCCCC1)C1CC1
InChIKey: JMCMLYHYYSNMMC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 509.07, ALogP 4.9, HBA 4, HBD 1, PSA 90.03, QED 0.59
Compound (SMILES): CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1C2CC3CC(C2)CC1C3
InChIKey: USEVDAWMSYMUKI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.08, ALogP 4.46, HBA 4, HBD 1, PSA 90.03, QED 0.64
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: ZBDBTKZKRVQZDY-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 623.79, ALogP 6.81, HBA 7, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1ccc2ccccc2n1
InChIKey: LEEOZPVMTWBWIV-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 607.73, ALogP 6.09, HBA 7, HBD 2, PSA 97.47, QED 0.29
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1
InChIKey: HLZYEAJTQMVHAH-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.78, ALogP 6.2, HBA 8, HBD 2, PSA 101.13, QED 0.26
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1cnc2ccccc2n1
InChIKey: UTMMTBZSWLINCQ-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 608.71, ALogP 5.49, HBA 8, HBD 2, PSA 110.36, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nccc2ccccc12
InChIKey: NBXOXGABCSYXKL-VFOGWNHCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 623.79, ALogP 6.81, HBA 7, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
InChIKey: HOKGFVXHNFGNSV-ILTCGSTDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 614.74, ALogP 5.79, HBA 9, HBD 2, PSA 114.27, QED 0.27
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: VHDHLKDTQMLQSR-YBWODQSBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 573.73, ALogP 5.65, HBA 7, HBD 2, PSA 88.24, QED 0.38
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ncccn1
InChIKey: MNVJNEXCTBZQER-RQXSESNRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 574.72, ALogP 5.05, HBA 8, HBD 2, PSA 101.13, QED 0.33
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2c(=O)[nH]1
InChIKey: UVYKDWJUINPICB-DQDHEKKZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 640.78, ALogP 5.49, HBA 8, HBD 3, PSA 121.1, QED 0.19
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: QKXVLCDXRQTXMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 358.4, ALogP 4.15, HBA 5, HBD 0, PSA 60.25, QED 0.55
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: IQYZBAXXCRDYQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.46, ALogP 4.93, HBA 5, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): O=C(Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1)N1CCCCC1
InChIKey: OEHWMLFYAYEXSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.47, ALogP 5.07, HBA 5, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): O=C(Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1)N1CCCC1
InChIKey: OJOSPYHWZWYFES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.44, ALogP 4.68, HBA 5, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): O=C(Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1)N1CCOCC1
InChIKey: VLQXGUZUMLSXOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.44, ALogP 3.92, HBA 6, HBD 0, PSA 69.48, QED 0.52
Compound (SMILES): CCNC(=O)Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: YODVJKLIRZEFFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.2, HBA 5, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): c1ccc(-n2cc(-c3ncnc4ccccc34)cn2)cc1
InChIKey: AXUNPUYTLRASPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4[nH]ccc34)cn2)cc1
InChIKey: QOUXMGUQHNIMDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 260.3, ALogP 3.42, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): c1ccc(-n2cc(-c3c[nH]c4ccccc34)cn2)cc1
InChIKey: MWCBDRJRNJHXQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.31, ALogP 4.02, HBA 2, HBD 1, PSA 33.61, QED 0.58
Compound (SMILES): c1ccc(-n2cc(-c3n[nH]c4ccccc34)cn2)cc1
InChIKey: YJMONBKLGBFKEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 260.3, ALogP 3.42, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4c3CCC4)cn2)cc1
InChIKey: OIYPWANIGOZDRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 261.33, ALogP 3.42, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1nccc(-c2cnn(-c3ccccc3)c2)c1C
InChIKey: LRGZPMFVDLUUNW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 249.32, ALogP 3.55, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1cnccc1-c1cnn(-c2ccccc2)c1
InChIKey: DZPYYQRAEYNYEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): c1ccc(-n2cc(-c3ccncc3)cn2)cc1
InChIKey: ZBOOGSGVWAYDMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.26, ALogP 2.93, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(=O)c2ncc(CC(=O)O)c3ccccc23)cc1
InChIKey: WCASLWFECCFROM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.36, ALogP 3.05, HBA 4, HBD 2, PSA 96.36, QED 0.69
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc12
InChIKey: NDBJTRRXZVVGMK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.43, ALogP 4.35, HBA 4, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c2ccccc12
InChIKey: HJZWZCDAIFUSIC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.48, ALogP 4.61, HBA 4, HBD 2, PSA 96.36, QED 0.57
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c2ccccc12
InChIKey: FBTIRMWQWDLWRL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.49, ALogP 5.5, HBA 4, HBD 2, PSA 96.36, QED 0.33
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c2ccccc12
InChIKey: FTOVPRQTSOBIGA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 449.47, ALogP 4.83, HBA 4, HBD 3, PSA 112.15, QED 0.32
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccncc3)cc2)c2ccccc12
InChIKey: XTBQBHZMXVRFPK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 411.42, ALogP 3.74, HBA 5, HBD 2, PSA 109.25, QED 0.47
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ncccn3)cc2)c2ccccc12
InChIKey: HKSWUBIPRJJNHF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.41, ALogP 3.14, HBA 6, HBD 2, PSA 122.14, QED 0.47
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc12
InChIKey: VVNHUYUARNNGGA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 444.87, ALogP 5, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: OZRRPKZOTOFDQC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 444.87, ALogP 5, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccccc12
InChIKey: XROOGLRGUIMBEK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.87, ALogP 5, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12
InChIKey: ZUTNWMJADINNLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 478.43, ALogP 5.36, HBA 4, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIKey: WTEPZSQKRLXTSG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 440.46, ALogP 4.35, HBA 5, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: CSVJLKCBGGRRIQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.32, ALogP 5.65, HBA 4, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: HLUOZNJHQSVRMX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.37, ALogP 5.97, HBA 4, HBD 2, PSA 96.36, QED 0.29
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: NDJTVHYLDHNDKQ-WUXMJOGZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.36, ALogP 6.05, HBA 4, HBD 2, PSA 96.36, QED 0.24
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(C(=O)c2ncc(CC(=O)O)c3ccccc23)cc1
InChIKey: ZMDOKHUBRVKYOC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.35, ALogP 5.68, HBA 4, HBD 1, PSA 87.57, QED 0.35
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: HLFSHZRQBLLSQS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.34, ALogP 6.01, HBA 4, HBD 2, PSA 79.29, QED 0.33
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: YMPXGIZXNHACLP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.37, ALogP 5.2, HBA 5, HBD 2, PSA 113.43, QED 0.33
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: SZZKJURRVAGVCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 466.32, ALogP 5.98, HBA 4, HBD 1, PSA 76.49, QED 0.34
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: BVTIJQWBFZRWMH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.32, ALogP 5.65, HBA 4, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: ZCXGBZBYJLTJPG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 472.93, ALogP 4.72, HBA 4, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): CC(C)(C(=O)O)c1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: GWHLMNZOBUDWTE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.98, ALogP 5.45, HBA 4, HBD 2, PSA 96.36, QED 0.31
Compound (SMILES): O=C(O)COc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: AXMIILQUXGEXAG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.93, ALogP 4.56, HBA 5, HBD 2, PSA 105.59, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(Cl)nc(Cl)n2)cc1
InChIKey: QYHGNJWTEXUEGF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.1, ALogP 3.46, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(N)nc(N)n2)cc1
InChIKey: JVWGRSYEFVJHCX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 1.32, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(NS(C)(=O)=O)nc(N)n2)cc1
InChIKey: JYYWYTNOYCTUIX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.34, ALogP 1.11, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(OC)nc(N)n2)cc1
InChIKey: DJEDPWCCVQXUOM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.74, HBA 5, HBD 1, PSA 70.26, QED 0.87
Compound (SMILES): COc1ccc(-c2ccnc(N)n2)cc1
InChIKey: GHSMJZASRNAUBJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.23, ALogP 1.73, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: DWZCDSLYZDTWQH-JCUPRAGWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: Kd < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 1301.6
Compound (SMILES): S=C([S-])NCCCn1ccnc1.[K+]
InChIKey: PQWQFUWCRPRVAB-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 201.32, ALogP 1.08, HBA 3, HBD 2, PSA 29.85, QED 0.43
Compound (SMILES): S=C([S-])N1CCCC1.[Na+]
InChIKey: KAPVVZCIKRASLC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): CC(C)CN(CC(C)C)C(=S)[S-].[Na+]
InChIKey: IUAIJFLWVIJYQA-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 205.39, ALogP 2.82, HBA 1, HBD 1, PSA 3.24, QED 0.56
Compound (SMILES): CCCN(CCC)C(=S)[S-].[Na+]
InChIKey: ILNWEIMZWZNAKF-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 177.34, ALogP 2.32, HBA 1, HBD 1, PSA 3.24, QED 0.52
Compound (SMILES): CCCCN(CCCC)C(=S)[S-].[Na+]
InChIKey: HUMLQUKVJARKRN-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 205.39, ALogP 3.1, HBA 1, HBD 1, PSA 3.24, QED 0.52
Compound (SMILES): CCCCCCN(CCCCCC)C(=S)[S-].[Na+]
InChIKey: QEXSIPMRPUULGY-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 261.5, ALogP 4.66, HBA 1, HBD 1, PSA 3.24, QED 0.35
Compound (SMILES): CCCCN(CC)C(=S)[S-].[Na+]
InChIKey: NHBMSIXRMVWGJD-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 177.34, ALogP 2.32, HBA 1, HBD 1, PSA 3.24, QED 0.52
Compound (SMILES): OCCN(CCO)C(=S)[S-].[Na+]
InChIKey: QUYHMLCZZRISNN-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 181.28, ALogP -0.51, HBA 3, HBD 3, PSA 43.7, QED 0.4
Compound (SMILES): CN(C(=S)[S-])c1ccccc1.[Na+]
InChIKey: PZFBFVVXYPHDJH-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 183.3, ALogP 2.34, HBA 1, HBD 1, PSA 3.24, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)C(=S)[S-].[Na+]
InChIKey: VGUOGNQJDGNDNV-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 197.33, ALogP 2.33, HBA 1, HBD 1, PSA 3.24, QED 0.57
Compound (SMILES): S=C([S-])N1CCOCC1.[Na+]
InChIKey: DVHOMPKWTYENNE-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 163.27, ALogP 0.53, HBA 2, HBD 1, PSA 12.47, QED 0.41
Compound (SMILES): S=C([S-])N1CCN(C(=S)[S-])CC1.[Na+].[Na+]
InChIKey: ZCVJLQSBJNPBQE-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 238.43, ALogP 1.03, HBA 2, HBD 2, PSA 6.48, QED 0.48
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=S)[S-])CC1.[Na+]
InChIKey: BCTVXHYBAVKERE-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 262.4, ALogP 2.76, HBA 2, HBD 1, PSA 27.03, QED 0.62
Compound (SMILES): O=C([O-])[C@@H]1CCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: LWJMQLBZXUPZNC-FHNDMYTFSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 191.28, ALogP 0.75, HBA 2, HBD 2, PSA 40.54, QED 0.47
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCCN)nc4ccccc4n3c2=O)cc1
InChIKey: KRXPIEDESSWDHS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs
Measurement: Kd = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 537.58, ALogP 0.87, HBA 11, HBD 3, PSA 164.1, QED 0.2
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCCCCCCCN)nc4ccccc4n3c2=O)cc1
InChIKey: DLZJVASQJDLGMG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs
Measurement: Kd = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 533.63, ALogP 3.18, HBA 9, HBD 3, PSA 145.64, QED 0.21
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CN)nc4ccccc4n3c2=O)cc1
InChIKey: FBVZEEMDUJPBCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs
Measurement: Kd = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 364.37, ALogP 0.94, HBA 8, HBD 2, PSA 116.54, QED 0.56
Compound (SMILES): C[N@+]1(CC2CC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: XKRKFRNMCTYSTF-GLDYSVIMSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 385.58, ALogP 5.68, HBA 1, HBD 0, PSA 23.79, QED 0.59
Compound (SMILES): C[N@+]1(CC2CC2)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: AINYDMAWYSRABK-SKOPMZHTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.58, ALogP 5.68, HBA 1, HBD 0, PSA 23.79, QED 0.59
Compound (SMILES): C=CCCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: CCXOXKSAHHQWSK-IWFPPBCPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 413.63, ALogP 6.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): C=CCCCC[N@+]1(C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: CCXOXKSAHHQWSK-LBHWNIOJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.63, ALogP 6.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): C=CCCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: RUFDCRHFGITFQH-APKPJTILSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 413.63, ALogP 6.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): C[N@+]1(CCOCc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[I-]
InChIKey: LLAKUMMDYFQHBD-WYHMBPENSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 465.66, ALogP 6.49, HBA 2, HBD 0, PSA 33.02, QED 0.27