lovingscience/chembl-v37-raw-activities huggingface dataset:
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.32, ALogP 3.61, HBA 5, HBD 1, PSA 63.99, QED 0.69
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to human V2 receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 568.81, ALogP 1.78, HBA 7, HBD 2, PSA 115.89, QED 0.44
Compound (SMILES): O=C(CN1CCN2CCC[C@@H]2C1)NC1CCCCC1
InChIKey: SVDDGLLNLDJPMR-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 265.4, ALogP 1.22, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)NC(=O)CN1CCNCC1
InChIKey: FFOHTSTWXWJGQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 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(=O)N1CCN(CC(=O)NC(CC)CC)CC1
InChIKey: FLZQJCYTWHTBQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 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)NC(=O)C(C)(C)N1CCN(C2CCCCC2)CC1
InChIKey: JUOBOZOPQHCZHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 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(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1
InChIKey: QHHMXXCQXNRNIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 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: 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 FRET assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 496.38, ALogP 4.81, HBA 12, HBD 8, PSA 198.76, QED 0.17
Compound (SMILES): Cc1cc(Cc2cccs2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: ASLHUAYUHCADOW-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 418.32, ALogP 3.61, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): Cc1cc(Cc2cccc3ccccc23)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: YSXUKSMIDAEZEQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.35, ALogP 4.7, HBA 4, HBD 1, PSA 63.99, QED 0.47
Compound (SMILES): Cc1cc(Cc2cccnc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: HYBNRKVKHVLZGU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 413.27, ALogP 2.94, HBA 5, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): Cc1cc(Cc2ccc(C(N)=O)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: IMSKONLMQRQUQO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 455.31, ALogP 2.64, HBA 5, HBD 2, PSA 107.08, QED 0.6
Compound (SMILES): Cc1cc(Cc2ccc(C#N)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: QFFAMOWJLHRYFH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.3, ALogP 3.42, HBA 5, HBD 1, PSA 87.78, QED 0.66
Compound (SMILES): COc1cc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)cc(OC)c1
InChIKey: COJKOCXBOKKCES-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.34, ALogP 3.4, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): Cc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIKey: PSLAZNCKJKOLBS-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 493.73, ALogP 4.04, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CC1=NN(CC(=O)Nc2ccc(I)cc2)C(=O)CC1
InChIKey: LFQQXAZIDQFKMO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.18, ALogP 2.23, HBA 3, HBD 1, PSA 61.77, QED 0.83
Compound (SMILES): Cc1ccc(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIKey: NYESQGZOTNMZAB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.16, ALogP 1.8, HBA 4, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): COc1cccc(C(=O)c2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: LVXGAEPFJDNERL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.3, ALogP 3.19, HBA 6, HBD 1, PSA 90.29, QED 0.58
Compound (SMILES): COc1ccc(Nc2c(C(C)=O)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: VRBJPKODQPKKFN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 485.34, ALogP 3.91, HBA 7, HBD 2, PSA 102.32, QED 0.49
Compound (SMILES): Cc1cc(N)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: WPYRTEPZXMIHCR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 337.18, ALogP 1.54, HBA 5, HBD 2, PSA 90.01, QED 0.89
Compound (SMILES): COc1ccc(Nc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: PVYJAQPPAZLPCA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.3, ALogP 3.71, HBA 6, HBD 2, PSA 85.25, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: ZXZVORLKOGCNCE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 471.31, ALogP 3.21, HBA 6, HBD 2, PSA 102.32, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: NIPQLMFTYDYKDL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.18, ALogP 3.97, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: AJOBDTHTCCXCQQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.29, ALogP 3.63, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): COc1cc(=O)oc2cc(OCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: XYMNXQZLQMQWHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.69, ALogP 4.64, HBA 8, HBD 1, PSA 97.14, QED 0.22
Compound (SMILES): COc1cc(=O)oc2cc(OCCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: IUOBAYQUFIRIFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 584.72, ALogP 5.03, HBA 8, HBD 1, PSA 97.14, QED 0.19
Compound (SMILES): COc1cc(=O)oc2cc(OCCCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: ZRZOBRDQJAZAHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 598.74, ALogP 5.42, HBA 8, HBD 1, PSA 97.14, QED 0.17
Compound (SMILES): O=C(CN1CCN(CCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WFJSAZFTQDCBDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 588.71, ALogP 5.52, HBA 7, HBD 1, PSA 87.91, QED 0.24
Compound (SMILES): O=C(CN1CCN(CCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: LIGXGSONOCBWSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 602.74, ALogP 5.91, HBA 7, HBD 1, PSA 87.91, QED 0.17
Compound (SMILES): O=C(CN1CCN(CCCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: RFMLTHAJELVKLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 616.76, ALogP 6.3, HBA 7, HBD 1, PSA 87.91, QED 0.15
Compound (SMILES): O=C(CN1CCN(CCCCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: CTGCJJGSKOQITO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 630.79, ALogP 6.69, HBA 7, HBD 1, PSA 87.91, QED 0.13
Compound (SMILES): O=C(CN1CCN(CCCCCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: HUQDZMOHVVJHEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 644.82, ALogP 7.08, HBA 7, HBD 1, PSA 87.91, QED 0.11
Compound (SMILES): O=C(CN1CCN(CCCCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: HRESYZKNQSWLGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 540.66, ALogP 4.64, HBA 7, HBD 1, PSA 87.91, QED 0.24
Compound (SMILES): O=C(CN1CCN(CCCCCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: GRAHOHOHWNFDDR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 554.69, ALogP 5.03, HBA 7, HBD 1, PSA 87.91, QED 0.22
Compound (SMILES): O=C(CN1CCN(CCCCCCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: XAPQIBLRQAOZQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 568.72, ALogP 5.42, HBA 7, HBD 1, PSA 87.91, QED 0.19
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: RFIJTJVQDQTLEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 526.64, ALogP 4.16, HBA 7, HBD 1, PSA 87.91, QED 0.36
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: ZICKHCKGQJNYPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 540.66, ALogP 4.55, HBA 7, HBD 1, PSA 87.91, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: JIZMVVINYFLRDM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 554.69, ALogP 4.94, HBA 7, HBD 1, PSA 87.91, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: BGOVDTOQIRZTJP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 568.72, ALogP 5.33, HBA 7, HBD 1, PSA 87.91, QED 0.2
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: VRTZOHZVMJKYNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 582.75, ALogP 5.72, HBA 7, HBD 1, PSA 87.91, QED 0.18
Compound (SMILES): COc1cc(=O)oc2cc(OCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: QHOLDIQQONVHTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.64, ALogP 3.86, HBA 8, HBD 1, PSA 97.14, QED 0.34
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: CSOBROVYJLLXAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 556.66, ALogP 4.25, HBA 8, HBD 1, PSA 97.14, QED 0.24
Compound (SMILES): Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1
InChIKey: AWIVHRPYFSSVOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92995
Assay: Inhibition of USP13 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 271.27, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cccc(Br)c1
InChIKey: SLRZDLHTRSEMIP-MDWZMJQESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at PGD2-induced human CRTh2 receptor activation expressed in HEK293 cells assessed as intracellular Ca2+ liberation by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.25, ALogP 4.03, HBA 4, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccccc21
InChIKey: GPOINCDNNRDNCO-SFQUDFHCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.61, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIKey: YUHNDOWVUGYFBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Wistar rat kidney assessed as reduction in NADPH consumption preincubated for 1 min followed by substrate addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.3, ALogP 1.63, HBA 3, HBD 1, PSA 62.54, QED 0.9
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(OC)cc12
InChIKey: HGRHWEAUHXYNNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 270.38, ALogP 3.39, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): O=C(CCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: ZBBMPYVJMJCAIO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 25 uM NAM
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 366.44, ALogP 3.49, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): CC(NC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccnc1
InChIKey: OKZNTGUCODTXJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 381.46, ALogP 3.8, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1cccnc1
InChIKey: SUTPKGOERYDKLQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 3.56, HBA 4, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1cccnc1
InChIKey: CSIOZEDWHIRRPD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.49, ALogP 2.26, HBA 4, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccnc1
InChIKey: MHRLEPKJWHLJRE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.47, ALogP 2.58, HBA 4, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: PSEXTTWHBDEPCP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.49, ALogP 2.97, HBA 4, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YPMPPCOGEJCUBV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.44, ALogP 2.19, HBA 4, HBD 2, PSA 91.4, QED 0.85
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC2)cc1
InChIKey: CPKDAOINIZWVTL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 346.41, ALogP 1.8, HBA 4, HBD 2, PSA 91.4, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: GFCMEJVHKUNFLP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.46, ALogP 2.43, HBA 4, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1
InChIKey: JZDKLLUWMRZGCF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.49, ALogP 2.82, HBA 4, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIKey: NWCQUJIFWLSLSL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.49, ALogP 2.82, HBA 4, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): NC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIKey: PSWMKPMDNLMCBS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.49, ALogP 1.29, HBA 5, HBD 3, PSA 134.49, QED 0.65
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZRABWMJBQMMYNT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 376.44, ALogP 1.42, HBA 5, HBD 2, PSA 100.63, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIKey: CFPQKOXDIQRGKQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 125 uM NAM
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): S=C(NCc1cccnc1)Nc1ccccc1
InChIKey: QFHALJZCNJGTFQ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 243.34, ALogP 2.57, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: VFUBXJZFMGISAM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.47, ALogP 2.58, HBA 4, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: PZUOCKMBYSNEDI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 2.58, HBA 4, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: SJMQTTISZPIKBR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.43, ALogP 3.24, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): Cn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1
InChIKey: GTUQQBFBMXKTLL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.42, ALogP 1.97, HBA 6, HBD 2, PSA 105.98, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ADNUQHYUEBTALD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68