lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: IJFZMPCDFUOOOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.54, ALogP 1.19, HBA 10, HBD 0, PSA 95.75, QED 0.49
Compound (SMILES): N#Cc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1
InChIKey: CTDWJXYSSXQNSO-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 317.4, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.76
Compound (SMILES): N#Cc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccccc2)n1
InChIKey: CDIKGEZAKNILOY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 325.38, ALogP 4.11, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): N#Cc1cc(-c2c[nH]c3ncccc23)cc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: SQJXCRCSAJZPMM-CTYIDZIISA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 333.4, ALogP 3.21, HBA 5, HBD 3, PSA 97.62, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2c[nH]c3ncccc23)cc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: UAAKAFFQYXZYAW-JOCQHMNTSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 351.41, ALogP 2.44, HBA 5, HBD 4, PSA 116.92, QED 0.58
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1
InChIKey: JKTMEYXRCJFWAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.83, ALogP 5.02, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NC4CCCCC4)c3)c2c1
InChIKey: WKRDKCCCKLPHDU-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 292.39, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Cc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1
InChIKey: GINFHXYEUHACPX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 306.41, ALogP 4.68, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccccc2)n1
InChIKey: IJLSUPPGRIVDPB-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 314.39, ALogP 4.55, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): Cc1cc(-c2c[nH]c3ncccc23)cc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: LREADVAQGARKQU-SHTZXODSSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 322.41, ALogP 3.65, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): Fc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1
InChIKey: KQILIEQOKXOCSD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 310.38, ALogP 4.51, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): O[C@H]1CC[C@H](Nc2cc(-c3c[nH]c4ncccc34)cc(F)n2)CC1
InChIKey: WGUAOQMZMHRDEJ-JOCQHMNTSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 326.38, ALogP 3.48, HBA 4, HBD 3, PSA 73.83, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(-c3c[nH]c4ncccc34)cc(F)n2)CC1
InChIKey: MIFVWYJSKVADTR-JOCQHMNTSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 325.39, ALogP 3.45, HBA 4, HBD 3, PSA 79.62, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)C(F)C2)CC1
InChIKey: UVNVDXZOLDWJKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 422.55, ALogP 3.89, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CC3CC(n4c(=O)[nH]c5ccccc54)CC3C2)CC1
InChIKey: QRRQQYRPTIHQKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.6, ALogP 4.19, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(N[C@H]2CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: LQXMJDWMYSYTFP-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 359.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(Br)c3)C2)CC1
InChIKey: LFOSDUPHWNUUKJ-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Partial agonist activity at rat muscarinic M1 receptor expressed in CHO cells calcium response
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.37, ALogP 3.26, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cc(Br)cc(Br)c3)C2)CC1
InChIKey: KTCRERUXCWRGKR-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 517.26, ALogP 4.03, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C2)CC1
InChIKey: GRLHAVISXZHNTO-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 428.46, ALogP 2.92, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1
InChIKey: YXZLBQTXTXILMV-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 336.43, ALogP 3.17, HBA 4, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CCC(=O)O)cc1
InChIKey: OKOMOCJXZQHNDF-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 350.46, ALogP 3.56, HBA 4, HBD 3, PSA 101.65, QED 0.47
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CCC(=O)O)cc1
InChIKey: YHRDKNCJARLDDZ-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.49, ALogP 3.95, HBA 4, HBD 3, PSA 101.65, QED 0.46
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)/C=C/C(=O)O)cc1
InChIKey: VHUOHIXIFZFTDD-AIGDTVQASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 362.47, ALogP 3.72, HBA 4, HBD 3, PSA 101.65, QED 0.39
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1C(F)(F)F
InChIKey: XGMZCYSFQVYLAH-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.43, ALogP 4.19, HBA 4, HBD 3, PSA 101.65, QED 0.45
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F
InChIKey: KSSHDSRUZZMQAH-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 4.58, HBA 4, HBD 3, PSA 101.65, QED 0.43
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F
InChIKey: QCOPFLDSARCBPJ-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.46, ALogP 4.74, HBA 3, HBD 3, PSA 92.42, QED 0.47
Compound (SMILES): C[C@](N)(CC(=O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: FDNAXNKZGRCNLU-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.5, ALogP 5.99, HBA 4, HBD 3, PSA 101.23, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: IYBAVFGDFPBGFB-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.47, ALogP 5.82, HBA 4, HBD 3, PSA 101.23, QED 0.29
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: GNVRGWSOTVTAIC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.46, ALogP 6.36, HBA 3, HBD 2, PSA 75.21, QED 0.32
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-UNMCSNQZSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in dog whole blood assessed as LPS-induced PGE2 production
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-IFMALSPDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human fetal fibroblast assessed as inhibition of IL-1beta-mediated PGE2 production after 50 mins by ELISA
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-RBBKRZOGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human fetal fibroblast assessed as inhibition of IL-1beta-mediated PGE2 production after 50 mins by ELISA
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1COc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: FNGMKPWLZXNWOD-NQIIRXRSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human fetal fibroblast assessed as inhibition of IL-1beta-mediated PGE2 production after 50 mins by ELISA
Measurement: IC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 453.97, ALogP 5.06, HBA 5, HBD 1, PSA 67.6, QED 0.56
Compound (SMILES): O=C(N[C@H]1CC[C@H](CO)CC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: DCIAJQYVIKONRS-SAZUREKKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human fetal fibroblast assessed as inhibition of IL-1beta-mediated PGE2 production after 50 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(N[C@H]1CC[C@@H](CO)CC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: DCIAJQYVIKONRS-AKAXFMLLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human fetal fibroblast assessed as inhibition of IL-1beta-mediated PGE2 production after 50 mins by ELISA
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(NC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: RHVOATXSWKOVKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human fetal fibroblast assessed as inhibition of IL-1beta-mediated PGE2 production after 50 mins by ELISA
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 347.85, ALogP 3.76, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CC(C)=CCCC(C)=CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: APPIOIDSLGCBAD-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using FPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.32, ALogP 2.19, HBA 5, HBD 4, PSA 145.77, QED 0.37
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1c[nH]c2ccccc12
InChIKey: ABTAXWSUNAOHLO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant PDE4B1 (unknown origin) expressed in Sf9 cells pre-incubated with compound for 15 mins before incubation with cAMP substrate for 1 hr
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.56, ALogP 4.68, HBA 7, HBD 1, PSA 90.09, QED 0.44
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: LGVAHROYOHSZDL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant PDE4B1 (unknown origin) expressed in Sf9 cells pre-incubated with compound for 15 mins before incubation with cAMP substrate for 1 hr
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.52, ALogP 4.11, HBA 9, HBD 0, PSA 117.44, QED 0.27
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1
InChIKey: LRKGQBKBMALHOE-RVWIWJKTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.54, ALogP 4.59, HBA 5, HBD 2, PSA 70.15, QED 0.54
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3ccccc3)CC2)C1
InChIKey: ZTHPXRKJHZNDEX-WBANQOEISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.54, ALogP 3.69, HBA 6, HBD 3, PSA 90.38, QED 0.48
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1
InChIKey: FCRCLSDNFGBESZ-CIEDQVTBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3ccns3)CC2)C1
InChIKey: UAISHSJUKZZNTF-CIEDQVTBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: UVNOHJFVSYGPNY-CIEDQVTBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): Cc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: AFSXROFWADTOSY-QBNMFFNISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 520.58, ALogP 3.46, HBA 8, HBD 3, PSA 103.27, QED 0.46
Compound (SMILES): CC(C)c1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: JFVMCTNIXRINDX-YGFACIEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.64, ALogP 4.27, HBA 8, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: MFANEEYLZLZCGQ-FEHRVWHQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 530.55, ALogP 3.09, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): COc1cccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)n1
InChIKey: ILLLEZNQARTKHO-YGFACIEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 530.55, ALogP 3.09, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): Nc1cnccc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: ZHSWLZQOHOYDQW-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 499.54, ALogP 3.56, HBA 7, HBD 3, PSA 109.06, QED 0.48
Compound (SMILES): COc1cnccc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: WUDISVMQPSNWSK-UWUNEBHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.55, ALogP 3.99, HBA 7, HBD 2, PSA 92.27, QED 0.49
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cccnc3)CC2)C1
InChIKey: QAERCTROONLUNY-MOBUCQHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.53, ALogP 3.98, HBA 6, HBD 2, PSA 83.04, QED 0.55
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc(O)cn3)CC2)C1
InChIKey: HCMNHKKXBRMTLE-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.53, ALogP 3.69, HBA 7, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): Nc1cccnc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: GEASWLLRXOGPGB-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.54, ALogP 3.56, HBA 7, HBD 3, PSA 109.06, QED 0.48
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccn3)CC2)C1
InChIKey: ZTXJUGRGUSXVNX-UWUNEBHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.53, ALogP 3.98, HBA 6, HBD 2, PSA 83.04, QED 0.55
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3O)CC2)C1
InChIKey: ZSIJRKFDESNGJM-UWUNEBHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.54, ALogP 4.29, HBA 6, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): N#Cc1ccccc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: PWBWAGXCEDGBQO-UEDWGHLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 508.55, ALogP 4.46, HBA 6, HBD 2, PSA 93.94, QED 0.51
Compound (SMILES): Cc1nc(NCC(=O)NC2CN([C@H]3CC[C@@](O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1
InChIKey: HRPXSIUYBAAHQX-QBNMFFNISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.58, ALogP 3.46, HBA 8, HBD 3, PSA 103.27, QED 0.46
Compound (SMILES): O=C(CNc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: VSEDSFRLQXFULM-VVONHTQRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 574.55, ALogP 4.17, HBA 8, HBD 3, PSA 103.27, QED 0.38
Compound (SMILES): O=C(CNc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: PCWCPRLYGHIJBK-QXONSOMPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 573.56, ALogP 4.77, HBA 7, HBD 3, PSA 90.38, QED 0.37
Compound (SMILES): N#Cc1cc(NCC(=O)NC2CN([C@H]3CC[C@@](O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1
InChIKey: PLXXDDSZFXMDTO-XZMJRDFISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.58, ALogP 3.62, HBA 8, HBD 3, PSA 114.17, QED 0.45
Compound (SMILES): O=C(CNc1ccnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: LSNMCGAJTRFBRL-QBNMFFNISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 505.57, ALogP 3.75, HBA 7, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): Cc1ccccc1-c1ccccc1/C=N/NCCN1CCCC(C(=O)O)C1
InChIKey: DOSCZWHKVSLOGD-BUVRLJJBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 215.77 nM (pChEMBL 6.670000076293945)
Descriptors: MW 365.48, ALogP 3.38, HBA 4, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccccc2/C=N/NCCN2CCCC(C(=O)O)C2)cc1
InChIKey: WQDAQQXGPVIQKU-BUVRLJJBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 473.15 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.48, ALogP 3.38, HBA 4, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccccc2/C=N/NCCN2CCCC(C(=O)O)C2)c(C)c1
InChIKey: DRYAOUXKBUFWGB-MFKUBSTISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 73.28 nM (pChEMBL 7.130000114440918)
Descriptors: MW 379.5, ALogP 3.69, HBA 4, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(C(F)(F)F)cc2C(F)(F)F)C1
InChIKey: LZBLDTSZTPAOKT-IURWMYGYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 170.22 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.44, ALogP 5.11, HBA 4, HBD 2, PSA 64.93, QED 0.25
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccccc2Cl)C1
InChIKey: NWVSELWWRYDLAI-ZVHZXABRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 65.46 nM (pChEMBL 7.179999828338623)
Descriptors: MW 385.9, ALogP 3.73, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2)C1
InChIKey: JRVADOIMPAERRL-ZVHZXABRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 172.98 nM (pChEMBL 6.760000228881836)
Descriptors: MW 385.9, ALogP 3.73, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: OUGCWLDALDPEDK-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 8.054 nM (pChEMBL 8.09000015258789)
Descriptors: MW 420.34, ALogP 4.38, HBA 4, HBD 2, PSA 64.93, QED 0.4
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccccc2Cl)C1
InChIKey: XLQMMAXXNSGPII-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 104.47 nM (pChEMBL 6.980000019073486)
Descriptors: MW 403.89, ALogP 3.87, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2)C1
InChIKey: BIQSIIGSYMTDTN-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 403.89, ALogP 3.87, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2F)C1
InChIKey: AVEAUDSYLSEJRT-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 24.72 nM (pChEMBL 7.610000133514404)
Descriptors: MW 403.89, ALogP 3.87, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: PSZLAWAZKWDWEL-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 14.62 nM (pChEMBL 7.829999923706055)
Descriptors: MW 403.89, ALogP 3.87, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCO/N=C(\Cc2ccccc2F)c2ccccc2F)C1
InChIKey: RGZZLDNRXMBACV-SZTNPAGBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.44, ALogP 3.72, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2ccccc2-c2ccccc2)C1
InChIKey: IJPNPQXTMJLALF-HXUWFJFHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.46, ALogP 3.71, HBA 3, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccccc2)C1
InChIKey: SAEZFHUKROHNHJ-HZHRSRAPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 651.63 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.45, ALogP 3.07, HBA 4, HBD 2, PSA 64.93, QED 0.46
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccccc2F)C1
InChIKey: WTWSRHPHFIWBLD-ZVHZXABRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 369.44, ALogP 3.21, HBA 4, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2)C1
InChIKey: VNAPVNJMBHVQTQ-ZVHZXABRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 284.45 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.44, ALogP 3.21, HBA 4, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIKey: LDLUPFLWZMALFG-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 35.56 nM (pChEMBL 7.449999809265137)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2cccc(F)c2F)C1
InChIKey: LIFRGUCUOKAKCK-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@]1(C)C(=O)NCCC(=O)O
InChIKey: WSUFYWDDGAKRPT-NVQOMKKLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Mus musculus
UniProt: P24063
Assay: Inhibition of LFA-1/ICAM-1 interaction in mouse Lim51b cells assessed as PMA-induced adhesion to ICAM-1 expressing HSE cells measured per 10'5 cells after 30 mins by fluorometric microplate reader analysis
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 497.59, ALogP 3.57, HBA 6, HBD 3, PSA 130.8, QED 0.3
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3cccc4ccccc34)cc12
InChIKey: VHWGAQUWEXQEGN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.4, ALogP 4.4, HBA 2, HBD 2, PSA 51.04, QED 0.57
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12
InChIKey: HOTNCLIOOMCVME-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 342.44, ALogP 4.92, HBA 2, HBD 2, PSA 51.04, QED 0.52
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3cccc(Oc4ccccc4)c3)cc12
InChIKey: QIXHONYXMGWOAK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.44, ALogP 5.04, HBA 3, HBD 2, PSA 60.27, QED 0.49
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: IJFIYHRPOLPCNP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.47, ALogP 4.92, HBA 4, HBD 2, PSA 69.5, QED 0.4
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc12
InChIKey: BBDBBBAWSXDMFZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.46, ALogP 4.83, HBA 6, HBD 2, PSA 112.64, QED 0.21
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4[N+](=O)[O-])cc3)cc12
InChIKey: BCMSOKKQWPEPDS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.46, ALogP 4.83, HBA 6, HBD 2, PSA 112.64, QED 0.21
Compound (SMILES): COC(=O)NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12
InChIKey: ZJFBXAWZKFFGEY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 400.48, ALogP 5.31, HBA 3, HBD 2, PSA 63.35, QED 0.44
Compound (SMILES): COC(=O)NCCc1c[nH]c2ccc(OCc3cccc(Oc4ccccc4)c3)cc12
InChIKey: YLFRKGKXHLYFCJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.48, ALogP 5.44, HBA 4, HBD 2, PSA 72.58, QED 0.4
Compound (SMILES): COC(=O)NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: LGVIZVIHBNKWPQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.5, ALogP 5.32, HBA 5, HBD 2, PSA 81.81, QED 0.32
Compound (SMILES): O=C(O)NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12
InChIKey: LPRQPTZPJQXJBU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.45, ALogP 5.22, HBA 2, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): O=C(O)NCCc1c[nH]c2ccc(OCc3cccc(Oc4ccccc4)c3)cc12
InChIKey: FHLURVQTWPLGJM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 5.35, HBA 3, HBD 3, PSA 83.58, QED 0.37
Compound (SMILES): O=C(O)NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: KVJDOWCFYMTZCC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.48, ALogP 5.23, HBA 4, HBD 3, PSA 92.81, QED 0.3
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: IUWVJCIEWSQGHH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3ccc4ccccc4c3)cc12
InChIKey: UBHBUEDQVADLKZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.4, ALogP 4.4, HBA 2, HBD 2, PSA 51.04, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4ccccc4oc3=O)cn12
InChIKey: BIBMGOMAPOAXCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 213.76 nM (pChEMBL 6.670000076293945)
Descriptors: MW 397.44, ALogP 2.97, HBA 7, HBD 1, PSA 107.67, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4cc(Cl)ccc4oc3=O)cn12
InChIKey: XMZKFAPDXBPXLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 1389.5 nM (pChEMBL 5.860000133514404)
Descriptors: MW 431.88, ALogP 3.62, HBA 7, HBD 1, PSA 107.67, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4cc(Br)ccc4oc3=O)cn12
InChIKey: AWNHWELMVPGCNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 104.52 nM (pChEMBL 6.980000019073486)
Descriptors: MW 476.33, ALogP 3.73, HBA 7, HBD 1, PSA 107.67, QED 0.39
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: BIZKOGDKLWMQPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.55, ALogP 3.9, HBA 4, HBD 2, PSA 94.15, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc(OC)c1
InChIKey: LQVXXMBNQOFZDU-GDAWTGGTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Time-Resolved Fluorescence Assay: The kinase activity of EGFR was detected according to time-resolved fluorescence detection technology to evaluate automatic phosphorylation levels. The test compound was dissolved in 100% DMSO, diluted with 25 mM HEPES (pH=7.4) to the desired concentration, added into each well with 10 μL of the test compounds and 10 μL solution containing 5 ng EGFR, then cultured for 10 min at room temperature using the recombinase diluted by 100 mM HEPES with a dilution ratio of 1:80, subsequently added with 10 μL solution containing 20 mM HEPES, 2 mM MnCl2, 100 μM Na3VO4, 1 mM DTT buffer, and 20 μL of 0.1 mM ATP and 50 mM MgCl2 and cultured for 1 h. The positive group in each plate was added with ATP-MgCl2 enzyme, the negative control group without adding with ATP-MgCl2 enzyme, the liquid was sucked out completely after cultured for 1 h, and each well was washed with buffer for three times. The wells were added with 75 μL anti-phosphorylated tyrosine antibody containing 400 ng europium labeling and cultured 1 h, washed, then added with enhancing solution. At the excitation wavelength 340 nm and the emission wavelength 615 nm, the fluorescence intensities were detected by using Victor type 2 time-resolved luminoscope, wherein the inhibitory rate of the compound on automatic phosphorylation: the inhibitory rate of autophosphorylation=100%−[(negative control)/(positive control−negative control)].
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 334.42, ALogP 4.92, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cccc(Cl)c3)C2=O)cc(OC)c1
InChIKey: QPQXKYPXOWABMC-BEQMOXJMSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine substrate measured every minute up to 8 mins
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 368.86, ALogP 5.58, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccccc3Cl)C2=O)cc(OC)c1
InChIKey: HTECUFCXSIPTNC-YAUBYZHOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine substrate measured every minute up to 8 mins
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 368.86, ALogP 5.58, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1
InChIKey: HBSBXUHFMSIYDK-BEQMOXJMSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine substrate measured every minute up to 8 mins
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.31, ALogP 5.69, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(Br)cc3)C2=O)cc(OC)c1
InChIKey: VALHLOXXMQSXQS-ODPUSEOTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine substrate measured every minute up to 8 mins
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 413.31, ALogP 5.69, HBA 3, HBD 0, PSA 35.53, QED 0.6