lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)c(N)c4)OC3=O)cc2)CC1
InChIKey: WFZLHUOIYYTIIJ-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 500.98, ALogP 3.46, HBA 7, HBD 2, PSA 114.2, QED 0.44
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(Cl)c(N)c4)OC3=O)cc2)CC1
InChIKey: WFZLHUOIYYTIIJ-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 500.98, ALogP 3.46, HBA 7, HBD 2, PSA 114.2, QED 0.44
Compound (SMILES): Nc1cc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)ccc1Cl
InChIKey: SOHDMFNLFYQDAN-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 472.93, ALogP 2.98, HBA 6, HBD 3, PSA 125.2, QED 0.55
Compound (SMILES): Nc1cc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)ccc1Cl
InChIKey: SOHDMFNLFYQDAN-GOSISDBHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.93, ALogP 2.98, HBA 6, HBD 3, PSA 125.2, QED 0.55
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(Cl)c(-c2noc(=O)[nH]2)c1
InChIKey: ZVUWJYVUOOSAAR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 541.95, ALogP 2.74, HBA 8, HBD 3, PSA 158.07, QED 0.41
Compound (SMILES): COc1cccc(Cc2ccnn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: KQXIVNGFJGYBKE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 428.29, ALogP 3.24, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCc1cc(Cc2cccc(OC)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIKey: QPAXHVPVXIAMHT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.34, ALogP 3.65, HBA 5, HBD 1, PSA 73.22, QED 0.5
Compound (SMILES): COc1cccc(Cc2cc(C(C)C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: IJHCATOAXCRMJB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 470.37, ALogP 4.37, HBA 5, HBD 1, PSA 73.22, QED 0.56
Compound (SMILES): COc1cccc(Cc2cc(C3CCCCC3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: SYXGSLHNPIOSGT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.43, ALogP 5.29, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: FQGGSTQSDVYXIC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.38, ALogP 4.91, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: OMHHLYIMYPHLCD-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.5, ALogP 3.88, HBA 7, HBD 1, PSA 91.68, QED 0.44
Compound (SMILES): COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: ZKWLOPBDSPJHCJ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.48, ALogP 4.29, HBA 5, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): COc1ccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: VROSUPCUGJFTRW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.41, ALogP 4.97, HBA 6, HBD 1, PSA 73.22, QED 0.38
Compound (SMILES): COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: XYHVOCYINSAYHT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.53, ALogP 3.94, HBA 8, HBD 1, PSA 91.68, QED 0.44
Compound (SMILES): COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: SQNPGQUQGQNXHK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.51, ALogP 4.35, HBA 6, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(OC)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: ZWGMKUNSHWUUJH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.41, ALogP 4.92, HBA 6, HBD 1, PSA 82.45, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(Cc3cccc(OC)c3)c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: NELZWWAIOGCPRE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.52, ALogP 3.89, HBA 8, HBD 1, PSA 100.91, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(Cc3cccc(OC)c3)c(=O)n(CC(=O)Nc3ccc(F)cc3)n2)cc1
InChIKey: QNEIUZOSVVSZRQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.5, ALogP 4.3, HBA 6, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: WULQXLHBKOYXTP-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.83, ALogP 5.56, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: UVHMOGSFNIWYNK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.94, ALogP 4.53, HBA 7, HBD 1, PSA 91.68, QED 0.4
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: GQCTVNROIUWJCC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.92, ALogP 4.94, HBA 5, HBD 1, PSA 73.22, QED 0.41
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: FOTFXRLBUSVZRA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.41, ALogP 5.22, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: WDWACBBVRWSNAG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.52, ALogP 4.19, HBA 7, HBD 1, PSA 91.68, QED 0.42
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: PIGFTYCSVKYXPU-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.51, ALogP 4.6, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(F)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: QNQOZSCNEPIKND-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.37, ALogP 5.05, HBA 5, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(F)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: HOFRZHWJGXDJID-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.49, ALogP 4.02, HBA 7, HBD 1, PSA 91.68, QED 0.42
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(F)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: LITVUNWCYHVEEV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.47, ALogP 4.43, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): COc1ccc(Cc2cc(Cc3ccccc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: DFGQHQWDBGAVQM-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.41, ALogP 4.83, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): Cc1cc(Cc2ccccc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: ZHQSYMDNGLAEDA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.29, ALogP 3.54, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): Cc1cc(Cc2ccccc2)c(=O)n(CC(=O)Nc2ccc(F)cc2)n1
InChIKey: JZDSOBVWSSBOKM-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.38, ALogP 2.92, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cc1cc(Cc2ccccc2)c(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: ONFIEJUCDATLHE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.4, ALogP 2.51, HBA 6, HBD 1, PSA 82.45, QED 0.74
Compound (SMILES): Cc1cc(Cc2cccc(F)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: AASNZCKMXHAVNS-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.28, ALogP 3.68, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): Cc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: RVGUEIYQNAFCQT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.73, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): Cc1cc(Cc2cccc(Br)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: IPCAAUNXJQAOBP-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.18, ALogP 4.31, HBA 4, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): COc1cc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc(OC)c1
InChIKey: DHRIGMYFOGALHW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.34, ALogP 3.56, HBA 6, HBD 1, PSA 82.45, QED 0.57
Compound (SMILES): Cc1cc(Cc2ccc(C(F)(F)F)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: DBOOXURLCXBHOK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.28, ALogP 4.56, HBA 4, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1cc(Cc2ccoc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: YKRRGFVBYOIVQT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.25, ALogP 3.14, HBA 5, HBD 1, PSA 77.13, QED 0.71
Compound (SMILES): Cc1cc(Cc2ccsc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: CCHQYZAAGWDVKT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.32, ALogP 3.61, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)c4ccccc4C)ccc3Cl)nc2c1
InChIKey: MAYJCXRAIFXMNN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.84, ALogP 6.02, HBA 3, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](CO)C1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: XGTHAEXXXYCROO-CZUORRHYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Br)ccc3o2)CC1
InChIKey: GZWCULADQWVOPR-BBRMVZONSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.35, ALogP 3.47, HBA 5, HBD 2, PSA 78.6, QED 0.77
Compound (SMILES): N#Cc1ccc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2c1
InChIKey: AMDKXHDHTGJRDI-RDJZCZTQSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.46, ALogP 2.58, HBA 6, HBD 2, PSA 102.39, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2c1
InChIKey: VRZNRDCBJZVNSX-RDJZCZTQSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.57, ALogP 2.51, HBA 7, HBD 2, PSA 112.74, QED 0.7
Compound (SMILES): NC(=O)c1ccc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2c1
InChIKey: RSRXQJABAMRZCB-BBRMVZONSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.48, ALogP 1.81, HBA 6, HBD 3, PSA 121.69, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(C(F)(F)F)ccc3o2)CC1
InChIKey: XSDGJJPOCFJUJG-BBRMVZONSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.45, ALogP 3.73, HBA 5, HBD 2, PSA 78.6, QED 0.78
Compound (SMILES): CCc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2cc1Cl
InChIKey: GFXZEPCIXZRSES-YOEHRIQHSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 419.95, ALogP 3.93, HBA 5, HBD 2, PSA 78.6, QED 0.77
Compound (SMILES): CC(C)c1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2cc1Cl
InChIKey: HVIRKPCDRCJKIP-RDJZCZTQSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.98, ALogP 4.49, HBA 5, HBD 2, PSA 78.6, QED 0.73
Compound (SMILES): CC(C)Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2cc1Cl
InChIKey: ZSSGONNIARKVCN-LPHOPBHVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.01, ALogP 4.56, HBA 5, HBD 2, PSA 78.6, QED 0.68
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(Cl)cc3o2)CC1
InChIKey: AEHRPTKVJXBKLK-JSGCOSHPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.34, ALogP 4.02, HBA 5, HBD 2, PSA 78.6, QED 0.77
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(C(F)F)cc3o2)CC1
InChIKey: DHTAHLOHNJKTIE-JSGCOSHPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 441.91, ALogP 4.3, HBA 5, HBD 2, PSA 78.6, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(F)cc4)cc3o2)CC1
InChIKey: FPSZXXWPGUVFTR-JXFKEZNVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.99, ALogP 5.17, HBA 5, HBD 2, PSA 78.6, QED 0.52
Compound (SMILES): CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIKey: CZRITFDAPBAXMY-SMAWTLEESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to human liver V1A receptor
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 568.81, ALogP 1.78, HBA 7, HBD 2, PSA 115.89, QED 0.44
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3C=NN(C)CC3)c(F)c2)C(=O)O1
InChIKey: QDKYFFZYXNJLMM-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by luciferase reporter gene assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.37, ALogP 0.98, HBA 6, HBD 1, PSA 77.48, QED 0.88
Compound (SMILES): CN1CCN(c2ccc(N3C[C@H](COC(N)=S)OC3=O)cc2F)C=N1
InChIKey: YFBCWZIIDMYOJS-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by luciferase reporter gene assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.41, ALogP 1.11, HBA 7, HBD 1, PSA 83.63, QED 0.8
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccccc2)=NO1
InChIKey: BEEUFHHXCZXYSU-DCCUJTHKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.4, ALogP 5.27, HBA 5, HBD 2, PSA 97.22, QED 0.4
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccc3cccnc23)=NO1
InChIKey: DAXPHXLZKQMKFD-IHOKFDBFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 591.45, ALogP 5.49, HBA 6, HBD 3, PSA 129.98, QED 0.25
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccc3ccccc3c2)=NO1
InChIKey: JEESWEGVVIPPAQ-ZGAORZAOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 590.46, ALogP 6.09, HBA 5, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccs2)=NO1
InChIKey: UZMPGYHTIJXBAW-CPFIQGLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 546.43, ALogP 5, HBA 6, HBD 3, PSA 117.09, QED 0.37
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2nccs2)=NO1
InChIKey: BOKAXLYZKWWELS-KEJDIYNNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 547.42, ALogP 4.4, HBA 7, HBD 3, PSA 129.98, QED 0.38
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccnc2)=NO1
InChIKey: BPXDVWRODFHLPX-DQUNLGLBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 541.39, ALogP 4.34, HBA 6, HBD 3, PSA 129.98, QED 0.39
Compound (SMILES): CC(C)(C)C1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
InChIKey: ZZQVVTQOTXKPIG-CPFIQGLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.41, ALogP 4.94, HBA 5, HBD 3, PSA 117.09, QED 0.48
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(C2CCCCC2)=NO1
InChIKey: SWPKTYJPTFAMPD-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.45, ALogP 5.47, HBA 5, HBD 3, PSA 117.09, QED 0.41
Compound (SMILES): CC1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
InChIKey: IRZPAURZPBUWNH-LBOXEOMUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 478.33, ALogP 3.91, HBA 5, HBD 3, PSA 117.09, QED 0.56
Compound (SMILES): CC(C1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1)c1ccccc1
InChIKey: QYLJGOVKEZPOFK-YBNQFPGOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 568.46, ALogP 5.7, HBA 5, HBD 3, PSA 117.09, QED 0.31
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(CCc2ccccc2)=NO1
InChIKey: WJPASWZVFKGVAF-CTLOQAHHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 568.46, ALogP 5.53, HBA 5, HBD 3, PSA 117.09, QED 0.3
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(C)CC(c3ccccc3)=NO2)C(=O)O)cc1
InChIKey: SOWGXKMKRWSXBM-QDLLFRBVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 488.54, ALogP 4.07, HBA 6, HBD 2, PSA 106.45, QED 0.47
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccc(Cl)c2)=NO1
InChIKey: WCSXEZCEQCEWMN-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 574.85, ALogP 5.59, HBA 5, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccccc2)=NO1
InChIKey: NFPVFKFQQWVUHN-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 540.4, ALogP 4.94, HBA 5, HBD 3, PSA 117.09, QED 0.37
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccccc2Cl)=NO1
InChIKey: SEXLQHVQFBNERW-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 574.85, ALogP 5.59, HBA 5, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): Cc1csc(CNc2nc3c(S(=O)(=O)c4ccc(C(C)(F)F)cc4)nnn3c3ccsc23)c1
InChIKey: XATMHHHEBVDDRV-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse acetamide-loaded erythrocyte assessed as increase of hypotonic lysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 505.6, ALogP 5.27, HBA 9, HBD 1, PSA 89.25, QED 0.34
Compound (SMILES): CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccsc2)c2sccc23)cc1
InChIKey: OMDKGZLKVKEUCR-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse acetamide-loaded erythrocyte assessed as increase of hypotonic lysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 491.57, ALogP 4.96, HBA 9, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)cc1
InChIKey: IXLDZLHRBDMYBY-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse acetamide-loaded erythrocyte assessed as increase of hypotonic lysis
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 475.5, ALogP 4.49, HBA 9, HBD 1, PSA 102.39, QED 0.39
Compound (SMILES): CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2sccc23)cc1
InChIKey: VUMFYWBJQDKTRU-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse acetamide-loaded erythrocyte assessed as increase of hypotonic lysis
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 485.54, ALogP 4.9, HBA 8, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CC2)c2sccc23)cc1
InChIKey: HZAAYXYYNNTFLU-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse acetamide-loaded erythrocyte assessed as increase of hypotonic lysis
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 449.51, ALogP 4.11, HBA 8, HBD 1, PSA 89.25, QED 0.48
Compound (SMILES): CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCC2)c2sccc23)cc1
InChIKey: WKFIULKJEBDFDP-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse acetamide-loaded erythrocyte assessed as increase of hypotonic lysis
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 463.54, ALogP 4.5, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): CCCCCN(C)C(=O)CN1CCNC2(CCCCC2)C1
InChIKey: YLZRQCPQKVBEQY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.47, ALogP 2.24, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(CN1CCN2CCC[C@@H]2C1)NC1CCCCC1
InChIKey: SVDDGLLNLDJPMR-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 265.4, ALogP 1.22, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(CN1CCN2CCC[C@H]2C1)NC1CCCCC1
InChIKey: SVDDGLLNLDJPMR-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 265.4, ALogP 1.22, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(CN1CCN2CCCCC2C1)NC1CCCCC1
InChIKey: PXOBGDYIICJHAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 279.43, ALogP 1.61, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CC(C)NC(=O)CN1CCNCC1
InChIKey: FFOHTSTWXWJGQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 185.27, ALogP -0.58, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CN1CCCN(CC(=O)NC2CCCCC2)CC1
InChIKey: PPBAIQRIGSBMLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.39, ALogP 1.07, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCC(C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1
InChIKey: RXPXPEOYDOEYPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.51, ALogP 2.77, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN1CCN(CC(=O)N(C)C2CCCC2)CC1C
InChIKey: OAVFDWKMKJYBAV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.42, ALogP 1.41, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CCC(=O)N1CCN(CC(=O)NCC(C)CC)CC1
InChIKey: GAMXXJUAWRVECU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 0.7, HBA 3, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CCC(CC)NC(=O)CN1CCCN(C)CC1
InChIKey: IDBVISFJZAWHOF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 241.38, ALogP 0.93, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CCCCN(CCC)C(=O)CN1C[C@H](C)NC[C@H]1C
InChIKey: AQHOKOSOLMDYMF-UONOGXRCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 269.43, ALogP 1.71, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(CCN1CCN(C(=O)C2CC2)CC1)NC1CCCCC1
InChIKey: QFEABEHCPHKCPD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.44, ALogP 1.38, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CCCCN(CCC)C(=O)CN1CCNCC1
InChIKey: MNZQITKTLFJANO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 241.38, ALogP 0.93, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CCCCC(C(=O)NC1CCCCC1)N1CCNCC1
InChIKey: WODGIJGBPHIFIM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 281.44, ALogP 1.9, HBA 3, HBD 2, PSA 44.37, QED 0.78
Compound (SMILES): CCC(=O)N1CCN(CC(=O)NC(CC)CC)CC1
InChIKey: FLZQJCYTWHTBQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 0.85, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCC(=O)N1CCN(CC(=O)NC2CCCCC2)CC1
InChIKey: XEHUMSSPPJBPTC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.4, ALogP 0.99, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): O=C(CN1CCN(C2CCCC2)CC1)NC1CCCCC1
InChIKey: KNJJOWALGUDOAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.46, ALogP 2, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C(=O)NCCC1CCCCCCC1)N1CCNCC1
InChIKey: KKYFTGDNDJXLLY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 295.47, ALogP 2.15, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CC(C)(C)CCNC(=O)CN1CCNCC1
InChIKey: WZTNEENEMJQZFQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 227.35, ALogP 0.44, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): O=C(CN1CCNCC1)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIKey: JZRADVZVNNMKKZ-WOPDTQHZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 86800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 237.35, ALogP 0.2, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): C[C@@H]1[C@@H](NC(=O)CN2CCNCC2)C[C@H]2C[C@@H]1C2(C)C
InChIKey: JHWOKMLUHLCODT-CRWXNKLISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.43, ALogP 1.08, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CC(C)NC(=O)C(C)(C)N1CCN(C2CCCCC2)CC1
InChIKey: JUOBOZOPQHCZHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.47, ALogP 2.24, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)(C)CCNC(=O)CN1CCN(C(=O)C2CCCCC2)CC1
InChIKey: QCEYABYYAJJQHP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.51, ALogP 2.26, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): C[C@@H]1[C@@H](NC(=O)CN2CCN(C3CCCCC3)CC2)C[C@H]2C[C@@H]1C2(C)C
InChIKey: DRNHJNXPLJWURP-HNJRGHQBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 361.57, ALogP 3.12, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CCC(=O)N1CCN(C(C)C(=O)NC2CCCC2)CC1
InChIKey: RWTXAADDQFZFNO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.4, ALogP 0.99, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CC(C)N1CCCN(CC(=O)N[C@H](C)C(C)(C)C)CC1
InChIKey: TVLGAASZPLRFLC-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 283.46, ALogP 1.95, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CN1CCCN(CC(=O)NCCCC2CCCC2)CC1
InChIKey: IGDGSKZTNLOTLC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 281.44, ALogP 1.71, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CCCCCN(C)C(=O)CN1CCCNCC1
InChIKey: QCPUXLCFKIMVAZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 241.38, ALogP 0.93, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CC(=O)N1CCCN(CCC(=O)NC2CCCCCC2)CC1
InChIKey: BHOUSXAMTQTPKV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 309.45, ALogP 1.77, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CC(C)(C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1
InChIKey: QHHMXXCQXNRNIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.51, ALogP 2.77, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Oc1cc(O)cc(Oc2c(Oc3c(O)cc(O)cc3O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1
InChIKey: WYQMJNVMBAQVFD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME as substrate after 60 mins by Dixon plot analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 496.38, ALogP 4.81, HBA 12, HBD 8, PSA 198.76, QED 0.17
Compound (SMILES): CCOC(=O)c1cc(C)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1C#N
InChIKey: DNJBKRNTHOLUPB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.92, ALogP 4.68, HBA 7, HBD 1, PSA 118.38, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(C2CC2)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1C#N
InChIKey: CUHBZIGZVALATI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.96, ALogP 5.25, HBA 7, HBD 1, PSA 118.38, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C(C)(C)C)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1C#N
InChIKey: RBRDEWBRPQBVDG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 514, ALogP 5.67, HBA 7, HBD 1, PSA 118.38, QED 0.4
Compound (SMILES): Cc1cc(C(=O)O)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIKey: UDLFDWBCKIFPPV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 443.87, ALogP 4.21, HBA 6, HBD 2, PSA 129.38, QED 0.58
Compound (SMILES): N#Cc1c(C(=O)NC2CC2)cc(C2CC2)nc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: XOCDZALEQOCVLW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 508.99, ALogP 4.97, HBA 6, HBD 2, PSA 121.18, QED 0.44
Compound (SMILES): Cc1cc(C(=O)NC(C)(C)C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIKey: SJCMGUWYFGRDHY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 498.99, ALogP 5.04, HBA 6, HBD 2, PSA 121.18, QED 0.49