lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)C1(C(F)(F)F)CC1
InChIKey: TZRWXVQERJBYNA-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 615.58, ALogP 5.67, HBA 5, HBD 2, PSA 88.91, QED 0.24
Compound (SMILES): O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1)c1ccccc1OC(F)(F)F
InChIKey: CWRBPYURGIMZCJ-AREMUKBSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 667.61, ALogP 6.54, HBA 6, HBD 2, PSA 98.14, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: ZIBFWTNGDIVMTK-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 511.63, ALogP 4.72, HBA 6, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: LGAIRKZXPYNIQE-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 529.62, ALogP 4.86, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1Cl)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: XBAKWGXDYRBWJH-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 546.07, ALogP 5.37, HBA 6, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: NVLCLKSNVBSVHX-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 595.62, ALogP 5.62, HBA 7, HBD 2, PSA 107.37, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: WMLNCGYLJNOXEB-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 546.07, ALogP 5.37, HBA 6, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: MQESZRGNRAYSLE-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 546.07, ALogP 5.37, HBA 6, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: HHYSIKMUKJWYNN-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 547.61, ALogP 5, HBA 6, HBD 2, PSA 98.14, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: VPLYLBCWMYERNA-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 547.61, ALogP 5, HBA 6, HBD 2, PSA 98.14, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: VDKRGTBLHFOGSC-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 547.61, ALogP 5, HBA 6, HBD 2, PSA 98.14, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)ccc(F)c1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: NJGHOWOIRIXDKZ-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 565.6, ALogP 5.14, HBA 6, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1Cl)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: BSKMBSPKWWECJR-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 564.06, ALogP 5.51, HBA 6, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1Cl)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: NFUBWILZNIMKMD-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 564.06, ALogP 5.51, HBA 6, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: GFFRRUFVZMBJGA-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 597.61, ALogP 5.88, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: LTKYNKZBIUIKIZ-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 597.61, ALogP 5.88, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: JQJQHTPYDUTCAK-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 597.61, ALogP 5.88, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1ccccc1Cl)NC(=O)C1(C(F)(F)F)CC1
InChIKey: FDQCFYCBHPKCAN-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 582.03, ALogP 5.31, HBA 5, HBD 2, PSA 88.91, QED 0.28
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1c(F)cccc1F)NC(=O)C1(C(F)(F)F)CC1
InChIKey: QNAWNEAEBOQURR-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 583.56, ALogP 4.93, HBA 5, HBD 2, PSA 88.91, QED 0.27
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1c(F)ccc(F)c1F)NC(=O)C1(C(F)(F)F)CC1
InChIKey: AMSKTYLOKZVQRX-JOCHJYFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 601.55, ALogP 5.07, HBA 5, HBD 2, PSA 88.91, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C(=O)N2COC[C@@H]2c2ccccc2)n1
InChIKey: RTGUYCLJFBOMBE-NHKHRBQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 618.65, ALogP 2.77, HBA 9, HBD 4, PSA 175.32, QED 0.18
Compound (SMILES): CS(=O)(=O)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1
InChIKey: UVCVQGLBIJRFPT-DEIHTGSNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 712.75, ALogP 2.11, HBA 12, HBD 4, PSA 218.69, QED 0.14
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(=O)cc(C(=O)N2COC[C@@H]2c2ccccc2)[nH]1
InChIKey: NORLMBBEWXGLPH-OYFGVDPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 634.65, ALogP 2.07, HBA 9, HBD 5, PSA 195.29, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(=O)cc(C(=O)N2COC[C@@H]2c2ccccc2)o1
InChIKey: VVYIBMDIDAIBLH-HFASVGIHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 635.64, ALogP 2.33, HBA 10, HBD 4, PSA 192.64, QED 0.18
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: RNICSWUEDSWABW-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 569.62, ALogP 4.72, HBA 5, HBD 3, PSA 90.9, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2=C(C)CCC2=O)c1
InChIKey: WWXGDXAFNGFFSZ-MFMCTBQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 580.65, ALogP 5.73, HBA 5, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C(C)=O)c1
InChIKey: YJKAWDNPEIHQRW-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 604.67, ALogP 6.47, HBA 5, HBD 3, PSA 87.66, QED 0.15
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C#N)c1
InChIKey: BNYUGOVGEXCJEV-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 587.64, ALogP 6.13, HBA 5, HBD 3, PSA 94.38, QED 0.19
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCS2(=O)=O)c1
InChIKey: QCGIDYZRRCDEKC-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 605.68, ALogP 4.14, HBA 6, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYLCLJYJJSLIFC-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-swe cells
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 619.71, ALogP 4.53, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: GPMRAYXRPZKTFK-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.72, ALogP 4.56, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FDUNRVDGFUHUJI-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 617.73, ALogP 5.08, HBA 5, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: BQOZRTKLLZQOLL-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 632.75, ALogP 4.95, HBA 6, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: YEZDYUAEDBVCGS-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 635.71, ALogP 4.41, HBA 7, HBD 3, PSA 117.2, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: XLBWUOMBCABEHD-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 634.72, ALogP 4.44, HBA 7, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: WUYOJSGIKRCAKP-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.73, ALogP 3.54, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]2CCc3ccccc32)cc(N2CCCCS2(=O)=O)c1
InChIKey: PRQFEELAHDKHBV-RWSKJCERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 576.76, ALogP 4.03, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCc3ccc(OC)cc32)cc(N2CCCCS2(=O)=O)c1
InChIKey: AZLWHCAOZGWHCN-XXWVNBFBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 606.79, ALogP 4.04, HBA 7, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FRCSXRRNAXDKOX-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 568.74, ALogP 2.76, HBA 8, HBD 4, PSA 128.59, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: SHIKCAICRTZTAO-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 580.75, ALogP 3.55, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYRJVJLVRLQYHL-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 616.73, ALogP 3.83, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: DZDPXRZSBXSGCD-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 570.71, ALogP 3.14, HBA 8, HBD 4, PSA 133.14, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cn2cccn2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OFELJLDMFBJYRB-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 570.72, ALogP 2.2, HBA 9, HBD 4, PSA 137.82, QED 0.25
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: IMZKKDZIBMFNTR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.51, ALogP 4.83, HBA 5, HBD 3, PSA 110.2, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](C(C)C)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: UKODUGCKKRMPDF-FTJBHMTQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 532.71, ALogP 2.96, HBA 7, HBD 4, PSA 120, QED 0.33
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: UGVUREZIOUDVMM-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 598.74, ALogP 3.69, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: KNUSIDUILOGCPF-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 586.73, ALogP 2.9, HBA 8, HBD 4, PSA 128.59, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: DGEILIRHSDUTDK-XTEPFMGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 636.71, ALogP 4.7, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1ccccc1Cl
InChIKey: CGHBZUHTVSAANX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.92, ALogP 5.28, HBA 4, HBD 3, PSA 93.13, QED 0.28
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: MIEKBLPHNQZVQQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.96, ALogP 5.48, HBA 5, HBD 3, PSA 110.2, QED 0.18
Compound (SMILES): COc1ccccc1-c1ccc(-c2ccc(Oc3ccccc3)cc2)n1CC(=O)NC(=N)N
InChIKey: ZDNVQEQIIODDSY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.5, ALogP 4.63, HBA 5, HBD 3, PSA 102.36, QED 0.29
Compound (SMILES): COc1ccccc1-c1ccc(-c2ccc(Oc3ccc(C(C)=O)cc3)cc2)n1CC(=O)NC(=N)N
InChIKey: RIZAWQSLXMCRIW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.54, ALogP 4.84, HBA 6, HBD 3, PSA 119.43, QED 0.19
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: BMSDLUUZGPIUGG-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: JZEPJLQIDIDDKA-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.84, ALogP 1.76, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: KCAMDNAUAMLPGX-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.39, ALogP 2.13, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): CC(C)N[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: AJNIYVYCXZKNMP-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.49, ALogP 3.14, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YMEMYNPRLJHTGN-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 421.52, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1cccc(F)c1
InChIKey: AZBVANULJWKERS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.47, ALogP 4.76, HBA 4, HBD 3, PSA 93.13, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YMEMYNPRLJHTGN-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.52, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: NLCRRRBETNPQLX-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.55, ALogP 2.67, HBA 6, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC3CCCC3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: AIVGSEYFSRMFJB-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.56, ALogP 2.96, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4cccc(F)c4)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: FTVUQYFEDAMKHD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.5, ALogP 4.97, HBA 5, HBD 3, PSA 110.2, QED 0.2
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccncc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YFEKLRQLQCUVPO-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 470.55, ALogP 2.61, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1cccc(Cl)c1
InChIKey: DQMKCDOKYDOKPO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.92, ALogP 5.28, HBA 4, HBD 3, PSA 93.13, QED 0.28
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3cccnc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: BAFXERACAAFQDU-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.55, ALogP 2.61, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccccn3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: SETBBCAYVFZDCA-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 470.55, ALogP 2.61, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: SJARSEBFYXSCRJ-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.56, ALogP 3.22, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](N[C@H](C)c3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: DMFDGAVDVQNWSQ-DVECYGJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 483.59, ALogP 3.78, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): COc1cccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)NC(=N)N)c1
InChIKey: LWXGOXALZZNYFT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.5, ALogP 4.63, HBA 5, HBD 3, PSA 102.36, QED 0.29
Compound (SMILES): COc1cccc(-c2ccc(-c3ccc(Oc4ccc(C(C)=O)cc4)cc3)n2CC(=O)NC(=N)N)c1
InChIKey: TVSYGONVTNSMAU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.54, ALogP 4.84, HBA 6, HBD 3, PSA 119.43, QED 0.19
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](N[C@@H](C)c3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: DMFDGAVDVQNWSQ-CYFREDJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.59, ALogP 3.78, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: JKSLNLNYDBSARV-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.54, ALogP 3.54, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccc(F)cc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: OOMMMKWDYHOZLE-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.53, ALogP 3.68, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(F)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: RVZZCWYPKFKFQC-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.53, ALogP 3.68, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3ccccc3)C2)(C(=O)NO)CC1
InChIKey: ODKWXUUQJAZOOR-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 479.56, ALogP 1.23, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(Cl)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: ROZSKUGTEUMAMI-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 489.98, ALogP 4.19, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)C2)(C(=O)NO)CC1
InChIKey: AFJYAUBLMRWZHB-GGYWPGCISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 481.57, ALogP 1.32, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCN(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: JGSJEYLQTZAQRG-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.59, ALogP 0.65, HBA 8, HBD 2, PSA 128.72, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)NC(=N)N)c1
InChIKey: RYJUPQSLGSFOHE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.49, ALogP 4.5, HBA 5, HBD 3, PSA 116.92, QED 0.31
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4cccc(C#N)c4)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: QKLGPGHKVMBFQS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.52, ALogP 4.7, HBA 6, HBD 3, PSA 133.99, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIKey: BVVNIEMHJMWNCD-QMKUDKLTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.55, ALogP 1.8, HBA 8, HBD 4, PSA 128.43, QED 0.39
Compound (SMILES): COc1cccc(N[C@@H](CN(c2ccc(Oc3ccc(C)cc3)cc2)S(C)(=O)=O)C(=O)NO)c1
InChIKey: MXIFPAKFUUYAMN-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.56, ALogP 3.55, HBA 7, HBD 3, PSA 117.2, QED 0.3
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: ZKFYETVHOLUSNG-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.58, ALogP 1.62, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccc4ccccc4c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: LVBZYMLTLOAXGK-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.6, ALogP 4.69, HBA 6, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(C)[C@@H](C)[C@@H](O)c2ccccc2)cc(-c2nnnn2C)c1
InChIKey: IBXWXSQRMSFMKL-YHFSLCLQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 481.6, ALogP 2.36, HBA 8, HBD 4, PSA 128.43, QED 0.35
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)O)S(C)(=O)=O)cc2)cc1
InChIKey: SKTKKGJWKRRVNC-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.5, ALogP 3, HBA 5, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: IDSXRTDVRWTZOK-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.6, ALogP 1.71, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](N)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YXOSTPQOYPBEJL-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.44, ALogP 1.39, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-HWFRFQLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against mu opioid receptor assessed as effect on endomorphin-2-induced calcium response in CHO cells by aequorin luminescence based calcium assay
Measurement: Kd = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC(=O)C(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: HTTNNOVNWHTYRY-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.53, ALogP 2.2, HBA 6, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): C[C@H]([C@H](O)c1ccccc1)N(C)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: BVVNIEMHJMWNCD-RFZJPIJTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 453.55, ALogP 1.8, HBA 8, HBD 4, PSA 128.43, QED 0.39
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GNWOYARHUGPZGJ-JBOQNHBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 595.7, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: LCSGBFCHAFMKLD-QAXCHELISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 623.75, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@@H](C)[C@H](O)c1ccccc1
InChIKey: BVVNIEMHJMWNCD-ALGWMNEGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 453.55, ALogP 1.8, HBA 8, HBD 4, PSA 128.43, QED 0.39
Compound (SMILES): CC(C)N(C)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: ADRWSFRHTJKETB-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.52, ALogP 3.48, HBA 6, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): CC(C)N(Cc1ccccc1)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: XTJBWIGVMWHTBK-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 565.61, ALogP 5.05, HBA 6, HBD 2, PSA 99.18, QED 0.25
Compound (SMILES): CC(C)N(CCNC(=O)OCc1ccccc1)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: YQDBAVJLVOFOMZ-MHZLTWQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 652.69, ALogP 4.77, HBA 8, HBD 3, PSA 137.51, QED 0.17
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccc(F)cc2)ccc1-c1ccccc1Cl
InChIKey: SXYWFLPCDRJZJC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.82, ALogP 3.62, HBA 3, HBD 3, PSA 83.9, QED 0.48
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3F)CC2)(C(=O)NO)CC1
InChIKey: JWVKYLLQNXGDRB-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.59, ALogP 1.85, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: BVVNIEMHJMWNCD-WWEWDKITSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.55, ALogP 1.8, HBA 8, HBD 4, PSA 128.43, QED 0.39
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: HMSHXTUFXMZOJG-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 503.5, ALogP 2.47, HBA 7, HBD 2, PSA 108.41, QED 0.42
Compound (SMILES): N#Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: KNJSKLCAFSSXEZ-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.61, ALogP 1.58, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): C[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1
InChIKey: OOPDBSPAOGDGKV-MRUHUIDDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 531.55, ALogP 3.25, HBA 7, HBD 2, PSA 108.41, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)CC1
InChIKey: SKGCSJBALNLNLA-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 580.61, ALogP 1.71, HBA 8, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](C)[C@@H](O)Cc1ccc(F)cc1
InChIKey: IKILZXIIPZFUMD-IFOZNXLVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.59, ALogP 2.2, HBA 8, HBD 4, PSA 128.43, QED 0.32
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: OJSMIPQPXMBSTI-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 509.63, ALogP 2.02, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): CC(=O)N1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)CC1
InChIKey: ZJGVSDUUDCVLEO-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 544.55, ALogP 2.3, HBA 7, HBD 2, PSA 119.49, QED 0.39
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CC)[C@@H](C)[C@@H](O)Cc2ccc(F)cc2)cc(-c2nnnn2C)c1
InChIKey: JYQOPMMBCFIFTN-GXZJQHSTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 527.65, ALogP 2.76, HBA 8, HBD 4, PSA 128.43, QED 0.29
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)(C(=O)NO)CC1
InChIKey: XDUWIWKZACXXFQ-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.6, ALogP 2.73, HBA 7, HBD 2, PSA 125.48, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: QVJFNCBRJKNUCE-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.62, ALogP 2.16, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N(C)C)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: CLQLXMUGXKTPBU-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.7, ALogP 1.72, HBA 8, HBD 2, PSA 145.79, QED 0.37
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: IVYQYYDKKZBNTO-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 534.64, ALogP 1.89, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](C)[C@H](O)Cc1ccc(F)cc1
InChIKey: IKILZXIIPZFUMD-RZRCNZQPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 499.59, ALogP 2.2, HBA 8, HBD 4, PSA 128.43, QED 0.32
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: UUKCYLIDEZGIBS-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 551.57, ALogP 1.87, HBA 8, HBD 2, PSA 133.32, QED 0.38
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CC)[C@@H](C)[C@H](O)Cc2ccc(F)cc2)cc(-c2nnnn2C)c1
InChIKey: JYQOPMMBCFIFTN-JIROWCAOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 527.65, ALogP 2.76, HBA 8, HBD 4, PSA 128.43, QED 0.29
Compound (SMILES): N#Cc1ccc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc1
InChIKey: BTZCYRDTCBYYDO-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 520.61, ALogP 1.58, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2)c(-c2ccncc2)c2ccccc21
InChIKey: WDMSOKVHBZHBNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 330.36, ALogP 4.41, HBA 3, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCCCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: UBYVBDDXGLCPEF-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 501.53, ALogP 3.62, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](C)CCc1ccc(F)cc1
InChIKey: GGPPNDUNCABTNM-IXFSTUDKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.59, ALogP 3.23, HBA 7, HBD 3, PSA 108.2, QED 0.39
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCC(O)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: BHIHZVBFDJREPF-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 517.53, ALogP 2.59, HBA 7, HBD 3, PSA 119.41, QED 0.36
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CC)[C@@H](C)CCc2ccc(F)cc2)cc(-c2nnnn2C)c1
InChIKey: JRJPTAPFBNEIPL-CEYNDMKZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 511.65, ALogP 3.79, HBA 7, HBD 3, PSA 108.2, QED 0.34
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc(C)c1C#N
InChIKey: REAAGXUAXYMPTM-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in human BT474 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 548.66, ALogP 2.2, HBA 8, HBD 2, PSA 149.27, QED 0.41
Compound (SMILES): CNC(=O)C1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)CC1
InChIKey: NXDUTDHMFGWNPY-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 558.58, ALogP 2.6, HBA 7, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CC)CCCc2ccc(F)cc2)cc(-c2nnnn2C)c1
InChIKey: ZKBWRGSSTRYGHO-KOSHJBKYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 497.62, ALogP 3.4, HBA 7, HBD 3, PSA 108.2, QED 0.35