lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: BQOUEGKIAFOJQC-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 613.62, ALogP 2.21, HBA 9, HBD 3, PSA 136.79, QED 0.34
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2[C@H](O)C(N)=O)CC1
InChIKey: NODKMARWCGQTPH-JXFKEZNVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 565.51, ALogP 1.55, HBA 9, HBD 4, PSA 167.93, QED 0.37
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: AQQKZOGAQKRTLT-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 566.49, ALogP 1.27, HBA 10, HBD 4, PSA 166.83, QED 0.36
Compound (SMILES): CC[C@H]1CN(c2ncc(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: XKWUNFUNQBEBRO-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 507.43, ALogP 2.06, HBA 8, HBD 2, PSA 134.57, QED 0.59
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC(C)(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: BJYRCSZRYLMYPY-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 563.53, ALogP 3.49, HBA 8, HBD 2, PSA 120.58, QED 0.53
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: XUMIGZOWIJCFGP-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 547.49, ALogP 2.86, HBA 8, HBD 2, PSA 120.58, QED 0.53
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: JXOBHXULBSGIAE-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 549.51, ALogP 3.1, HBA 8, HBD 2, PSA 120.58, QED 0.53
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: IJOAZNLQEABXIN-HNNXBMFYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 551.48, ALogP 1.69, HBA 9, HBD 3, PSA 140.81, QED 0.44
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC[C@@H](C)O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: WZCRIIBEXZDQBB-CVEARBPZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 565.51, ALogP 2.08, HBA 9, HBD 3, PSA 140.81, QED 0.43
Compound (SMILES): CC[C@H]1CN(c2ncc(C(N)=O)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: KGJPFBXODXYPGM-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 540.98, ALogP 2.43, HBA 8, HBD 2, PSA 134.57, QED 0.55
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: VMEJSBYATPPBRJ-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 555.01, ALogP 2.69, HBA 8, HBD 2, PSA 120.58, QED 0.54
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: YMASBDCSTMYTAD-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 581.04, ALogP 3.22, HBA 8, HBD 2, PSA 120.58, QED 0.5
Compound (SMILES): CC[C@H]1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: WUPWWBOWFCZANR-HNNXBMFYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.01, ALogP 1.72, HBA 8, HBD 2, PSA 134.57, QED 0.61
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: NWYHBSMAMGMIGZ-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 501.04, ALogP 1.98, HBA 8, HBD 2, PSA 120.58, QED 0.6
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: YTEAELCTVXTNJX-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 527.07, ALogP 2.51, HBA 8, HBD 2, PSA 120.58, QED 0.55
Compound (SMILES): CC[C@H]1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: IYVRWLFNLXESLI-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.01, ALogP 2.74, HBA 6, HBD 1, PSA 95.66, QED 0.72
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: DTADWPYQDBKQQN-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 485.03, ALogP 3, HBA 6, HBD 1, PSA 81.67, QED 0.7
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(C)n1
InChIKey: JZLGSFATONJCSA-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.06, ALogP 3.39, HBA 6, HBD 1, PSA 81.67, QED 0.66
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: MTQZOCNPQLFHLE-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 511.07, ALogP 3.54, HBA 6, HBD 1, PSA 81.67, QED 0.64
Compound (SMILES): CC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: CZVWXINUAUAKQS-UZLBHIALSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 485.03, ALogP 3.13, HBA 6, HBD 1, PSA 95.66, QED 0.7
Compound (SMILES): CC[C@@H]1CN(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@H](CC)CN1c1ncc(C(N)=O)nc1C
InChIKey: IFACPBJZYFGGTF-LEWJYISDSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 499.06, ALogP 3.52, HBA 6, HBD 1, PSA 95.66, QED 0.65
Compound (SMILES): CC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: CZVWXINUAUAKQS-JXFKEZNVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.03, ALogP 3.13, HBA 6, HBD 1, PSA 95.66, QED 0.7
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: MPPFZRPZWYMCCO-UTKZUKDTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 499.06, ALogP 3.39, HBA 6, HBD 1, PSA 81.67, QED 0.68
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: DZDUGXXLTINBRG-JPYJTQIMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.1, ALogP 3.92, HBA 6, HBD 1, PSA 81.67, QED 0.62
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: KSAFNYJPIDGLBS-FXQIFTODSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA using N-[4-(phenylazo)-benzoyl]-glutamyl-gamma-glutamic acid as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.3, ALogP -2.23, HBA 8, HBD 8, PSA 262.88, QED 0.12
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)[O-])c1)C(=O)O)C(=O)O)C(=O)O.[K+]
InChIKey: OPNBSEDPYKSFBK-NYTZCTPBSA-M
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA using N-[4-(phenylazo)-benzoyl]-glutamyl-gamma-glutamic acid as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 801.61, ALogP 1.53, HBA 12, HBD 10, PSA 353.7, QED 0.05
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O
InChIKey: LRCJBPMQILICBJ-AWCRTANDSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA using N-[4-(phenylazo)-benzoyl]-glutamyl-gamma-glutamic acid as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 914.77, ALogP 2.2, HBA 13, HBD 11, PSA 382.8, QED 0.03
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O
InChIKey: RCHSVKHUPQVLAX-BJKOEGOMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA using N-[4-(phenylazo)-benzoyl]-glutamyl-gamma-glutamic acid as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1225.11
Compound (SMILES): Cc1ccc(C)c(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)c1
InChIKey: ITHVQBNIKOJAOL-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 373.5, ALogP 5.57, HBA 5, HBD 2, PSA 53.08, QED 0.61
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1
InChIKey: RGGCDAXYEAZAQG-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 375.48, ALogP 4.96, HBA 6, HBD 2, PSA 62.31, QED 0.63
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)c1
InChIKey: PFEUJKNVCZJMTB-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 34860 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.45, ALogP 5.85, HBA 6, HBD 2, PSA 62.31, QED 0.51
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: FNYFFCOCVNTJCD-NNMXADRKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 465.63, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: DYNJLEKGXRTDOQ-NNMXADRKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 < 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 482.09, ALogP 5.44, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: HUYMQVAQICPEIT-XRFQPOIASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 < 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 488.12, ALogP 5.5, HBA 4, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Br)c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: ZHBJNOSRXDDRLF-NNMXADRKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 526.54, ALogP 5.55, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccc(Cl)s3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: KYZXOVOTLUIFDM-IPGWDNQVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 488.12, ALogP 5.5, HBA 4, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)s1
InChIKey: DMTORAWXSSNLOO-TWWVWNITSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 < 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 467.7, ALogP 5.15, HBA 4, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccc4ccccc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: VLWKCPPUBKYCEF-BQTUONFDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.7, ALogP 5.94, HBA 3, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: ZZAVQSJREUCADH-XUGYUHTKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 448.63, ALogP 4.18, HBA 4, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCC3=CC4CCOC4C=C3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: AIMRQTXCPBQWFD-FYQWWBFWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 491.7, ALogP 4.83, HBA 4, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: IINAHPOQUFMJIU-PMTRCUQQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 487.66, ALogP 5.53, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3c[nH]c4ccccc34)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: WGOSBZASWNBYTQ-UCMBYLDGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 486.68, ALogP 5.26, HBA 3, HBD 1, PSA 45.33, QED 0.37
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCC3CCCCC3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: RKSCZVHQYFYRQE-FXIXRJGSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.72, ALogP 5.57, HBA 4, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: ZDMIIYGPOIOKNJ-NNRFIJQCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 < 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 467.7, ALogP 5.23, HBA 4, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: OZXJKDPJLLASGG-GFDKVKMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 < 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 461.67, ALogP 5.17, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: NZBUIVFAQJILBU-NGWQEONKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 462.66, ALogP 4.57, HBA 4, HBD 0, PSA 42.43, QED 0.43
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: LDMUCNIFYVJOTG-YPAULADPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 468.69, ALogP 4.63, HBA 5, HBD 0, PSA 42.43, QED 0.42
Compound (SMILES): Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)ccn1
InChIKey: DYBHRYASVPRHCT-KIKKPEDASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 476.69, ALogP 4.88, HBA 4, HBD 0, PSA 42.43, QED 0.4
Compound (SMILES): Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)cc(C)n1
InChIKey: OSCMWRVJRBRUDD-ZMJBPPSBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.71, ALogP 5.18, HBA 4, HBD 0, PSA 42.43, QED 0.38
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: FKZXUTFIOSGCHU-NGWQEONKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 462.66, ALogP 4.57, HBA 4, HBD 0, PSA 42.43, QED 0.43
Compound (SMILES): Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)cn1
InChIKey: DCTDMLRUYBFRCL-KIKKPEDASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 476.69, ALogP 4.88, HBA 4, HBD 0, PSA 42.43, QED 0.4
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: JHOZGFQMXDYMCZ-TZVITEJDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 463.65, ALogP 3.96, HBA 5, HBD 0, PSA 55.32, QED 0.44
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: QUYWVXBALJRRMH-YAFCZHNFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 502.68, ALogP 5.31, HBA 5, HBD 0, PSA 55.57, QED 0.31
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: YXJHGLMJLQLKDJ-WVOWOTBHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 517.76, ALogP 6.39, HBA 4, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: VQHLGGYSUFMZNH-DWTCRTLWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.75, ALogP 5.78, HBA 5, HBD 0, PSA 42.43, QED 0.28
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: JKZTXAFKMWAXLC-QKZQWPARSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 475.7, ALogP 5.56, HBA 3, HBD 0, PSA 29.54, QED 0.27
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: ABIVXWKXMJCZMZ-LQXXZEARSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 481.73, ALogP 5.62, HBA 4, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: OBJDKIORAOGSLE-NAZCUKFVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 463.64, ALogP 4.62, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: NOIIZVLZESZXLC-BNAAVTMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 481.63, ALogP 4.76, HBA 4, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: MKXOEYWYQYOBEQ-BNAAVTMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 498.09, ALogP 5.27, HBA 4, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): Cc1ccc(OCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)cc1
InChIKey: KTGKJEWKNRXADV-SHZVQYQYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 477.67, ALogP 4.93, HBA 4, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): Cc1cccc(OCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)c1
InChIKey: QHUHABYGKGPQMQ-SHZVQYQYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.67, ALogP 4.93, HBA 4, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccncc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: FJOACQNMBCLIDI-PCUONRJLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.63, ALogP 4.01, HBA 5, HBD 0, PSA 51.66, QED 0.44
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: YHGPEGHFOGAKHM-JRZMRVHDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 483.7, ALogP 5.07, HBA 5, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: MOQMSSOYEONBHV-SXBWKGCASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 495.66, ALogP 5.15, HBA 4, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: SBXBQRYZOXPPSA-ATAXOEMKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 501.69, ALogP 5.21, HBA 5, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCOCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: DVXMXOBIXWVEAN-GFDKVKMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.67, ALogP 4.76, HBA 4, HBD 0, PSA 38.77, QED 0.3
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCOCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: RUOCWECVFHBXNS-QKZQWPARSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 491.7, ALogP 4.8, HBA 4, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(N)=O)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: DYNQEVUMIFLEOX-WFMIRFNLSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 400.54, ALogP 2.03, HBA 4, HBD 1, PSA 72.63, QED 0.59
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(N)=O)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: WKMMKXONQAAZDT-JZXTWQBISA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 406.57, ALogP 2.09, HBA 5, HBD 1, PSA 72.63, QED 0.58
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: FPVBKJOAXYOMGD-VWTNIKFJSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 476.64, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: VAEJXCRKXKTGOE-JREOFSSMSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 482.67, ALogP 4.24, HBA 5, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: FKEWCZKTNYQRTE-ZXZDCFMOSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 494.63, ALogP 4.32, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: VZNXMVGDWIFGPG-PDGMAZNTSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 500.66, ALogP 4.38, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccn3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: BKNNXJKQQWVAHA-JSZRZZSISA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 477.63, ALogP 3.57, HBA 5, HBD 1, PSA 71.53, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cccc(F)n1
InChIKey: CODVTIMDGLQNFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 433.44, ALogP 2.37, HBA 6, HBD 1, PSA 113.51, QED 0.63
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccncn1
InChIKey: UZVVAWXRKCKWPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 416.44, ALogP 1.63, HBA 7, HBD 1, PSA 126.4, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1nccs1
InChIKey: ZWIUKCOUTYQCBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 421.48, ALogP 2.29, HBA 7, HBD 1, PSA 113.51, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cscn1
InChIKey: OEQDIJAAWGMVOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 421.48, ALogP 2.29, HBA 7, HBD 1, PSA 113.51, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1F)c1ccccn1
InChIKey: LIFOQDABDOAYFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.44, ALogP 2.37, HBA 6, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): O=S1(=O)c2ccccc2S(=O)(=O)N1c1ccc(NCc2ccccn2)cc1
InChIKey: KYHPUGUHKOVFGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 401.47, ALogP 2.59, HBA 6, HBD 1, PSA 96.44, QED 0.72
Compound (SMILES): O=S1(=O)c2ccccc2S(=O)(=O)N1c1ccc(NC2(c3ccccn3)CC2)cc1
InChIKey: ZAMGJXDALMAKDP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 427.51, ALogP 3.08, HBA 6, HBD 1, PSA 96.44, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c(Cl)c1)c1ccccn1
InChIKey: XFWVQXSUWBUOEQ-OKILXGFUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 383.84, ALogP 3.67, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@H]3O2)c(Cl)c1)c1ccccn1
InChIKey: KOEUPOPGGUYZAB-ZYGGUILKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.82, ALogP 2.65, HBA 5, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-FRVJLOGJSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c(Cl)c1)c1ccccn1
InChIKey: OEBCNNQIIONBQQ-FUOYASODSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 407.86, ALogP 3.69, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nccs2)C1c1cccs1)c1cccs1
InChIKey: HKHXNMGLXSNQJA-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of acid-induced matriptase activation in human 184A1N4 cells using mAb M69 by cell-based ELISA like assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.47, ALogP 4.05, HBA 7, HBD 1, PSA 70.5, QED 0.7
Compound (SMILES): Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)sc1C
InChIKey: YXQSEIKRKBXYIB-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of acid-induced matriptase activation in human 184A1N4 cells using mAb M69 by cell-based ELISA like assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.52, ALogP 4.67, HBA 7, HBD 1, PSA 70.5, QED 0.64
Compound (SMILES): Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)sc1C
InChIKey: REQXVCUVTMHPRL-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of acid-induced matriptase activation in human 184A1N4 cells using mAb M69 by cell-based ELISA like assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.49, ALogP 4.6, HBA 6, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2cccs2)sc1C
InChIKey: YXJORJOODCBMSP-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of acid-induced matriptase activation in human 184A1N4 cells using mAb M69 by cell-based ELISA like assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 396.49, ALogP 4.6, HBA 6, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): CNC(=O)c1ccc2cc([C@](O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: XEYZCKZMDNQROP-IBGZPJMESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase activity of human CYP17A1
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 323.4, ALogP 2.81, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-SFHVURJKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2cc(C3(O)c4cncn4CC3(C)C)ccc2c1
InChIKey: VFQVXPOUVYTBQX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.41, ALogP 2.67, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2cc(C3CCn4cncc43)ccc2c1
InChIKey: KVDGTWKQXMEUBX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 291.35, ALogP 2.93, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CNC(=O)c1ccc2cc(C(C)(O)c3cncn3C)ccc2c1
InChIKey: CWOCSWWXAHRGJZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.19, HBA 4, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): NC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: XPDAYTAXTQFSDQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 293.33, ALogP 1.77, HBA 4, HBD 2, PSA 81.14, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: NVALCPKQWJAPMU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.38, ALogP 2.43, HBA 4, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): O=C(NC1CC1)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: HAYOATKZZXIZAX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.39, ALogP 2.57, HBA 4, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: CEJQKSWZQAQWOB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.41, ALogP 2.81, HBA 4, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): CNC(=O)c1ccc2cc([C@]3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-GOSISDBHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): FC(F)Oc1ccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1
InChIKey: KKYLHZLMVCIIRM-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.46, ALogP 5.56, HBA 6, HBD 2, PSA 62.31, QED 0.53
Compound (SMILES): FC(F)Oc1cccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)c1
InChIKey: TZQBYJYRDQCKAQ-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 411.46, ALogP 5.56, HBA 6, HBD 2, PSA 62.31, QED 0.53
Compound (SMILES): c1ccc(Nc2cc(NCc3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1
InChIKey: VRPWYYDLFHPJML-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.49, ALogP 4.55, HBA 7, HBD 2, PSA 71.54, QED 0.63
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1F
InChIKey: IMGOBFAIFJMPOM-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 393.47, ALogP 5.1, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): COc1ccc(Nc2cc(N3CCN(c4ccccc4)CC3)nc(N3CCCC3)n2)cc1
InChIKey: RRCQRNGBGBGOTP-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 430.56, ALogP 4.16, HBA 7, HBD 1, PSA 56.76, QED 0.63
Compound (SMILES): COc1ccc(Nc2cc(Nc3cccc(OC)c3)nc(N3CCCC3)n2)cc1
InChIKey: VVZIGLIXUCURNW-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 391.48, ALogP 4.58, HBA 7, HBD 2, PSA 71.54, QED 0.61
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccc(OC)cc3)nc(N3CCCC3)n2)cc1
InChIKey: ZFPQOGSFGDVAFA-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.48, ALogP 4.58, HBA 7, HBD 2, PSA 71.54, QED 0.61
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccc(OC(F)F)cc3)nc(NC3CCCCC3)n2)cc1
InChIKey: QQXQVMAUAGVTRO-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 455.51, ALogP 6.32, HBA 7, HBD 3, PSA 80.33, QED 0.35