lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)N3CCC(CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: WXQAJTWRKISTAX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.44, HBA 7, HBD 5, PSA 177.42, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)N3CCC(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: UVYYQDUXIOWSPK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.44, HBA 7, HBD 5, PSA 177.42, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)NC3CCN(CCCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: RTSDDIGTTJFXQR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.63, ALogP 2.78, HBA 8, HBD 6, PSA 189.45, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: OAZHYXQXEBQDCU-WGSAOQKQSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 3.23, HBA 7, HBD 6, PSA 186.21, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(N)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: WHMQDEXHDVPACY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 2.82, HBA 6, HBD 5, PSA 157.11, QED 0.33
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: CVYPHGJZNLYSHQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.55, ALogP 4.17, HBA 7, HBD 5, PSA 177.26, QED 0.16
Compound (SMILES): CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: PHWQXJUZLDVCCI-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.65, ALogP 5.94, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): CCC(=C(c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1
InChIKey: MAJOFDVNXBQILR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.75, ALogP 7.5, HBA 4, HBD 0, PSA 24.94, QED 0.18
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): c1ccc(C(=C(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(OCCN3CCCCCC3)cc2)C2CCCCC2)cc1
InChIKey: JCFBQMSPWQESSO-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 620.92, ALogP 9.74, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): c1ccc(C(=C(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(OCCN3CCCCCC3)cc2)c2ccccc2)cc1
InChIKey: PKNBFDFVPXQOMJ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Noncompetitive inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate Lineweaver-Burk plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 614.87, ALogP 9.2, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): CCCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: MRBSOQYNMBXVFG-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 580.86, ALogP 8.96, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: ICTXCYLVDRAYMO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 552.8, ALogP 8.18, HBA 4, HBD 0, PSA 24.94, QED 0.22
Compound (SMILES): C(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: ACFKWUPSKYZQTM-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Competitive inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate Lineweaver-Burk plot analysis
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 538.78, ALogP 7.79, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): c1cc(C(=C2CCCCC2)c2ccc(OCCN3CCCCCC3)cc2)ccc1OCCN1CCCCCC1
InChIKey: SVUWLVVPTWMTJH-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 530.8, ALogP 7.96, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): c1cc(C(=C2CCCC2)c2ccc(OCCN3CCCCCC3)cc2)ccc1OCCN1CCCCCC1
InChIKey: SOBUOEXYMAJAHF-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.77, ALogP 7.57, HBA 4, HBD 0, PSA 24.94, QED 0.33
Compound (SMILES): CCCCCCC(CCCCCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: GMKDGTZZANIGRK-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631, ALogP 10.94, HBA 4, HBD 0, PSA 24.94, QED 0.14
Compound (SMILES): CCCCCC(CCCCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: UFPMOSNHJCCELT-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.95, ALogP 10.16, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CCCCC(CCCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: ABGNIXWIACKXBO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.89, ALogP 9.38, HBA 4, HBD 0, PSA 24.94, QED 0.2
Compound (SMILES): CCCC(CCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: GBFDMIBBKBWUGP-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 546.84, ALogP 8.6, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CCC(CC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: BMTQBVWFOFKLIN-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 518.79, ALogP 7.82, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): CC(C)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: BYCPHWVHDJTZNN-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.73, ALogP 7.04, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): CCC=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: NUYIGFUZGWAKKT-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 490.73, ALogP 7.04, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): O=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: VHNMUKVZJGCDSZ-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 464.65, ALogP 5.43, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): C=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: BNBBVJLWLLRDDD-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.68, ALogP 6.26, HBA 4, HBD 0, PSA 24.94, QED 0.42
Compound (SMILES): c1cc(OCCN2CCCCCC2)ccc1Cc1ccc(OCCN2CCCCCC2)cc1
InChIKey: IJWCPZKNDHYTTP-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.67, ALogP 5.79, HBA 4, HBD 0, PSA 24.94, QED 0.46
Compound (SMILES): CC(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: UUODGPHLMZLCLQ-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.69, ALogP 6.35, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): CC(C)(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: FTDOJEVPLASPGG-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.72, ALogP 6.52, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CC(O)(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: OQVHKTWBZBCTIC-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 480.69, ALogP 5.45, HBA 5, HBD 1, PSA 45.17, QED 0.49
Compound (SMILES): c1cc(C2(c3ccc(OCCN4CCCCCC4)cc3)CCCCC2)ccc1OCCN1CCCCCC1
InChIKey: WXMDJNLGLHFIPB-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.79, ALogP 7.45, HBA 4, HBD 0, PSA 24.94, QED 0.33
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: CCADMOBPNSAPBP-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): COc1ccc(CCNC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: CCADMOBPNSAPBP-QGZVFWFLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CC[C@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: SOKRLRQAAJDAGB-BEFAXECRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 331.41, ALogP 2.75, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): CC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: SOKRLRQAAJDAGB-KXBFYZLASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.41, ALogP 2.75, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](NC[C@H](O)c2cc(O)cc(O)c2)C(C)C)cc1
InChIKey: OMZCOLVELYGEEE-PMACEKPBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.44, ALogP 3, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): COc1ccc(C[C@@H](NC[C@H](O)c2cc(O)cc(O)c2)C(C)C)cc1
InChIKey: OMZCOLVELYGEEE-UXHICEINSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.44, ALogP 3, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CCC[C@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HOCMNYATHYZPNH-UZLBHIALSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.44, ALogP 3.14, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): CCC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HOCMNYATHYZPNH-JXFKEZNVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 345.44, ALogP 3.14, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2c(O)cccc12
InChIKey: QWKZXCNQEFMJAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 272.69, ALogP 2.95, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): N#Cc1ccc([C@H]2CCCCc3cncn32)c(F)c1
InChIKey: QIVWARVJVDCWCQ-OAHLLOKOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 preincubated for 10 mins followed by protein addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 255.3, ALogP 3.21, HBA 3, HBD 0, PSA 41.61, QED 0.78
Compound (SMILES): N#Cc1ccc([C@@]2(C(=O)OCc3ccc(F)cc3)CCc3cncn32)c(Cl)c1
InChIKey: KYWLZZYEVYDWMN-OAQYLSRUSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 395.82, ALogP 3.98, HBA 5, HBD 0, PSA 67.91, QED 0.63
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of rat recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cc1cc(C#N)ccc1[C@H]1CCc2cncn21
InChIKey: LQBBLIGVEXCCQK-CQSZACIVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of rat recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 223.28, ALogP 2.6, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCCCc3cncn32)c(-c2ccc(F)cc2)c1
InChIKey: WHXOBXASPVNSAM-OAQYLSRUSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of rat recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 331.39, ALogP 4.88, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(C#N)c3)CC2)[C@H]1c1ccccc1
InChIKey: SOHHQHWGZGODEC-YSSFQJQWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant 6XHis-tagged TNKS1 (1091 to 1325) (unknown origin) after 60 mins by spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 1, PSA 92.24, QED 0.83
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1
InChIKey: BGDLETKJFQIBLX-QFIPXVFZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant 6XHis-tagged TNKS1 (1091 to 1325) (unknown origin) after 60 mins by spectrophotometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.5, ALogP 5.26, HBA 6, HBD 1, PSA 94.23, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: CFIJSMFSIQREBI-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPYY2 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: FPGWYWNWNJBCPS-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPYY2 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XWHPEIXOSGASFN-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPYY2 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YPWSGCQYXRRYDF-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPYY4 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 4007.45
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AMTOVGJPIRDLGT-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPYY2 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: QZTVFBHMNIFCEQ-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPYY2 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: RZGHNTSWGIVJFH-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPYY2 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 4008.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)NS(C)(=O)=O)c2cc(-c3cccs3)ccc2n1
InChIKey: ZJIWRRXPHCDIEE-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 553.62, ALogP 2.87, HBA 9, HBD 3, PSA 151.76, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: KNUNQKJHXZCDLM-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 540.47, ALogP 5.27, HBA 5, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: PYEAMMSYRJERMP-VWLOTQADSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 552.51, ALogP 5.14, HBA 6, HBD 2, PSA 114.82, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: XGGSNKUHNSVXHM-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 538.48, ALogP 4.84, HBA 6, HBD 3, PSA 125.82, QED 0.29
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1cc(C(=O)O)c2cc(-c3cccs3)ccc2n1
InChIKey: XRMAEPRYVMTQOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 418.47, ALogP 4.34, HBA 5, HBD 3, PSA 99.52, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: UKCWILSNXVOZQS-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 524.45, ALogP 4.75, HBA 5, HBD 4, PSA 136.82, QED 0.27
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: PUFQAOUEGKPRGD-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.47, ALogP 5.69, HBA 4, HBD 3, PSA 99.52, QED 0.32
Compound (SMILES): CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: DDIHZTFUIFPFOO-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.52, ALogP 6.47, HBA 4, HBD 3, PSA 99.52, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: IYRLCOILNQBJEJ-ZNOKPGKASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 529.98, ALogP 4.55, HBA 5, HBD 4, PSA 128.62, QED 0.25
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: BHBDKGIDYKROMY-BAJJQUEBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.01, ALogP 4.89, HBA 5, HBD 3, PSA 119.83, QED 0.27
Compound (SMILES): COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: DLJWCYCMLMVSML-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 524.5, ALogP 5.31, HBA 5, HBD 3, PSA 108.75, QED 0.29
Compound (SMILES): COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: USOUMMYIFYDJEI-ZZTDINLMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 516.98, ALogP 5.45, HBA 5, HBD 3, PSA 108.75, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccs3)ccc2n1
InChIKey: CZUZYJLPSLQMKQ-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.51, ALogP 3.88, HBA 7, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(Cl)c3)ccc2n1
InChIKey: LTZGVONWBPMCBP-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.93, ALogP 4.47, HBA 6, HBD 3, PSA 125.82, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccccc3Cl)ccc2n1
InChIKey: KRJBPRIWWMVZOX-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.93, ALogP 4.47, HBA 6, HBD 3, PSA 125.82, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc2n1
InChIKey: WARYZYXGEAOEDW-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.93, ALogP 4.47, HBA 6, HBD 3, PSA 125.82, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cc(Cl)cc(Cl)c3)ccc2n1
InChIKey: YSZUSIJTIYHTRR-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.37, ALogP 5.13, HBA 6, HBD 3, PSA 125.82, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccccc3)ccc2n1
InChIKey: KRNJRDXXCPGUCY-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 470.48, ALogP 3.82, HBA 6, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(N3CCOCC3)ccc2n1
InChIKey: IYNYMBFCHOYHTL-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 479.49, ALogP 1.99, HBA 8, HBD 3, PSA 138.29, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: LQFYMROHWYBYDH-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.48, ALogP 4.84, HBA 6, HBD 3, PSA 125.82, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(CCc3ccc(Cl)cc3)ccc2n1
InChIKey: ZASXNSSSOJQGOZ-SANMLTNESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 532.98, ALogP 4.59, HBA 6, HBD 3, PSA 125.82, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: CRHBWGFUPXDNDU-HPHQOREJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 530.96, ALogP 4.98, HBA 6, HBD 3, PSA 125.82, QED 0.22
Compound (SMILES): CCCCCCc1ccc2nc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)cc(C(=O)O)c2c1
InChIKey: GPOOLZDIKMXUPQ-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 478.55, ALogP 4.28, HBA 6, HBD 3, PSA 125.82, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(CO)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: WCXRTEQTXGUQMQ-VWLOTQADSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 524.5, ALogP 4.63, HBA 6, HBD 3, PSA 108.75, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(N)=O)c2cc(-c3cccs3)ccc2n1
InChIKey: DQIGVDHGDBGFJN-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.53, ALogP 3.28, HBA 7, HBD 3, PSA 131.61, QED 0.35
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12
InChIKey: OUZUXYQXCXYGMX-IBGZPJMESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in CHO cells assessed as Ca2+ mobilization by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: YVYNZHGMLLXWDD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.62, ALogP 5.19, HBA 7, HBD 5, PSA 177.26, QED 0.12
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)N[C@H]3CC[C@H](N)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: KGURYHSVQMMONJ-IYARVYRRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 3.23, HBA 7, HBD 6, PSA 186.21, QED 0.21
Compound (SMILES): Br.Cc1cccc2c(=O)[nH]c(-c3ccc(CN)cc3)nc12
InChIKey: IAZHUZKFWJCFGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 265.32, ALogP 2.36, HBA 3, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1
InChIKey: OKFARBMRDHCVLP-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.99, ALogP 4.73, HBA 7, HBD 2, PSA 80.55, QED 0.4
Compound (SMILES): Cn1cc(C2=C(c3nn(CCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BDYUCALGCSDPCI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora kinase A (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.51, ALogP 1.82, HBA 8, HBD 1, PSA 94.28, QED 0.46
Compound (SMILES): CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: PCTRLDFLNMQXLS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora kinase A (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 498.59, ALogP 3.26, HBA 8, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)ccc1O
InChIKey: KBVWUGVKEAPINO-LCYFTJDESA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 324.34, ALogP 3.04, HBA 5, HBD 3, PSA 102.58, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2ccc(O)c(OC)c2)cc1
InChIKey: TZZLZNRHOVAVGN-LCYFTJDESA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of human kallikrein14 using Boc-Val-Pro-Arg-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.96, HBA 5, HBD 2, PSA 91.58, QED 0.65
Compound (SMILES): CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)O)c(OC)c2)c1
InChIKey: YXHYQZHYZKZKRS-DHDCSXOGSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of human kallikrein14 using Boc-Val-Pro-Arg-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 396.4, ALogP 3.1, HBA 6, HBD 2, PSA 117.88, QED 0.49
Compound (SMILES): Nc1ccc2[nH]c(SCc3nc4ccccc4c(=O)n3-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: AYAUKEHRHLIRRY-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.48, ALogP 5.16, HBA 6, HBD 2, PSA 89.59, QED 0.28
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5-HT1A receptor
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): CNC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: SBOAUFSJWHZZRA-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.95, ALogP 3.01, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): O=C(Nc1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1
InChIKey: QJAYKDGGKXBVAZ-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 522.43, ALogP 4.19, HBA 6, HBD 4, PSA 103.29, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIKey: XSDAUYLGCBWDAK-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 502.01, ALogP 3.84, HBA 6, HBD 3, PSA 92.29, QED 0.51
Compound (SMILES): O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1
InChIKey: RCAUBOLZGZHZHU-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.98, ALogP 3.54, HBA 6, HBD 4, PSA 103.29, QED 0.45
Compound (SMILES): O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2)NC1CC1
InChIKey: PYPUGVATTLSFNC-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 471.53, ALogP 3.02, HBA 6, HBD 4, PSA 103.29, QED 0.46
Compound (SMILES): NC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: XCBCSNKDPXVPNA-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.92, ALogP 2.75, HBA 6, HBD 4, PSA 117.28, QED 0.51
Compound (SMILES): NC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: OOZRFFVYRKXFKQ-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 431.92, ALogP 3.04, HBA 5, HBD 3, PSA 97.05, QED 0.65