lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)C1=O
InChIKey: PVYCGZPNCKAIJN-BGUFJGJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 690.83, ALogP 4.32, HBA 6, HBD 4, PSA 120, QED 0.19
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O
InChIKey: KJMWIIZCJOFKRK-ZTZATMENSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 691.82, ALogP 3.71, HBA 7, HBD 4, PSA 132.89, QED 0.19
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3cccnc3)CN2)C1=O
InChIKey: MOVPTFOREGYDPM-XJKZSDIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 691.82, ALogP 3.71, HBA 7, HBD 4, PSA 132.89, QED 0.19
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](N)CN2)C1=O
InChIKey: XOYZPRDIMSHLPA-TWRNEFRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 613.75, ALogP 2.2, HBA 6, HBD 5, PSA 136.79, QED 0.24
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](N)CN2)C1=O
InChIKey: XOYZPRDIMSHLPA-MRWURJTPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 613.75, ALogP 2.2, HBA 6, HBD 5, PSA 136.79, QED 0.24
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccc(C(F)(F)F)c3)CN2)C1=O
InChIKey: FAJUKEHUTZFPSJ-OGBHQHSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 772.86, ALogP 5.47, HBA 6, HBD 4, PSA 120, QED 0.14
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccc(C#N)c3)CN2)C1=O
InChIKey: WHJDHEFEUPUHMG-JRNHVIPRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 729.87, ALogP 4.33, HBA 7, HBD 4, PSA 143.79, QED 0.17
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccc(F)cc3)CN2)C1=O
InChIKey: PYFPQNUDNPPKCN-OGBHQHSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 722.85, ALogP 4.59, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccn3)CN2)C1=O
InChIKey: JUNJDMWAWDTTAA-BGUFJGJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 705.85, ALogP 3.85, HBA 7, HBD 4, PSA 132.89, QED 0.18
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccnc3)CN2)C1=O
InChIKey: DBYZUQAQFHNTAT-BGUFJGJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 705.85, ALogP 3.85, HBA 7, HBD 4, PSA 132.89, QED 0.18
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-BHBYDHKZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130V mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-POURPWNDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130V mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC(C)N1Cc1ccccc1C(F)(F)F
InChIKey: OSVKWGISTRDGRF-XZZJRJTHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130V mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 798.95, ALogP 7.36, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-XWDCEDKXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130V mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-YSJGZBICSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130V mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HKJHGOJSWVRHMV-AWMDSMASSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 A93V mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 3003.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)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](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YPORLTVLNJQOAZ-MQJQYIOHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 A93V mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3205.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: VPTGYWMREYGKIX-BGHXVXDTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 A93V mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2444.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: RMEXGMNRSYUMOG-XSPLVYNSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 A93V mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3075.6
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)cc2)cc1
InChIKey: QOXMDHVVENYQFJ-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.44, ALogP 2.31, HBA 6, HBD 2, PSA 105.17, QED 0.57
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC=CCN1O
InChIKey: NPPGCZWIPTWDAM-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.42, ALogP 3.32, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccccn3)cc2)CC=CCN1O
InChIKey: AFAZTSCLENHGJT-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.41, ALogP 1.7, HBA 6, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)CC=CCN1O
InChIKey: NSMCPQNAHIFGCB-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.41, ALogP 1.7, HBA 6, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: CUGNLRWAORUYPI-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.48, ALogP 2.55, HBA 5, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC=CCN1O
InChIKey: KTGKATYAFOIELE-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.89, ALogP 2.89, HBA 5, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: AFHDVSQBDWGAQU-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.47, ALogP 2.25, HBA 6, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CC=CCN1O
InChIKey: OXHLNRMJXSJQIA-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.55, ALogP 2.9, HBA 5, HBD 2, PSA 89.95, QED 0.55
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CC=CCN1O
InChIKey: TVNIMIJQBWZCGY-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.54, ALogP 1.84, HBA 6, HBD 2, PSA 93.19, QED 0.54
Compound (SMILES): O=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: YBTXAIOMVIXCOD-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 522.02, ALogP 3, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): O=C1[C@H](N(CCN2CCCCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: SRFKWSJTGCWGBQ-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 520.05, ALogP 4.16, HBA 6, HBD 1, PSA 90.39, QED 0.42
Compound (SMILES): CN1CCN(CCN([C@@H]2CC=CCN(O)C2=O)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: ZODGWBSBSVHUNW-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 535.07, ALogP 2.92, HBA 7, HBD 1, PSA 93.63, QED 0.41
Compound (SMILES): O=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC=CCN1O
InChIKey: XLEZHEBRRDABNS-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.05, ALogP 2.94, HBA 7, HBD 1, PSA 90.39, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: GLGMQKYHXRSKKD-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.64, ALogP 2.59, HBA 7, HBD 1, PSA 90.39, QED 0.47
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: OQNMPVNWQUKGKU-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 515.66, ALogP 2.33, HBA 7, HBD 1, PSA 90.39, QED 0.36
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)CC1
InChIKey: NYDGEZQQIMDHCY-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)cc3C)C2)CC1
InChIKey: CBBFRJXEYNSBNX-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 2.95, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3)C2)CC1
InChIKey: QSCSYOXKKXOUTB-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(F)c3)C2)CC1
InChIKey: OYZLCGDWJHDELT-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.46, ALogP 2.64, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(OC)c3)C2)CC1
InChIKey: CNCZYARBRUPEET-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)c(F)c3)C2)CC1
InChIKey: IJQXDFSCRFNWAM-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.45, ALogP 2.78, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C)cc3)C2)CC1
InChIKey: JKJPQSZAVSDSPV-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCCC3)C2)CC1
InChIKey: NWXCHPFLJBTGEW-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 2.77, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccs3)C2)CC1
InChIKey: NQGIVGGFNIKUAD-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 2.56, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(OC)cc3)C2)CC1
InChIKey: PJYBLQXVAYMXHC-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3Cl)C2)CC1
InChIKey: VSYRZNVEBYAZBF-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 3.16, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCC3)C2)CC1
InChIKey: NTSQDFWSCSUPSQ-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 2.38, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: MYHHDENZOVCZAX-SFHVURJKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1 in whole blood assessed as CD11 level
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.6, ALogP 4.45, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: VTFOIOURAFZEDM-INIZCTEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1 in whole blood assessed as CD11 level
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.57, ALogP 4.16, HBA 6, HBD 2, PSA 116.88, QED 0.55
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: RJXBLUZDTDSCBC-ZZGUJYOASA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51178
Assay: Binding affinity to PLCdelta1 PH domain
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 825.55, ALogP -0.94, HBA 14, HBD 12, PSA 366.73, QED 0.04
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: BQVUUMBKNRDWRD-TUDGDOFTSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10688
Assay: Binding affinity to recombinant rat brain PLCdelta1 PH domain (amino acids 11 to 140) by SPR analysis
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 745.57, ALogP -1.06, HBA 13, HBD 11, PSA 320.2, QED 0.04
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O
InChIKey: BQVUUMBKNRDWRD-RKXUFORYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10688
Assay: Binding affinity to recombinant rat brain PLCdelta1 PH domain (amino acids 11 to 140) by SPR analysis
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 745.57, ALogP -1.06, HBA 13, HBD 11, PSA 320.2, QED 0.04
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: AUZOBOALIFKXNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.67, ALogP 6.3, HBA 2, HBD 0, PSA 39.83, QED 0.28
Compound (SMILES): CN(C)c1ccc(CNCCC(Cc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIKey: OVRCVYWNUUCNIN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 activity in human MDA-MB-231 cells assessed as ECM degradation after 24 hrs by gelatin zymography assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.54, ALogP 4.99, HBA 4, HBD 1, PSA 33.73, QED 0.51
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
InChIKey: ASJOLIPQCOYRPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.38, ALogP 3.93, HBA 7, HBD 1, PSA 129.55, QED 0.57
Compound (SMILES): FC(F)(F)c1cc(-c2nc(-c3ccc4[nH]ncc4c3)no2)cc(C(F)(F)F)c1
InChIKey: RUYPRVGBSMQYQJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 398.27, ALogP 5.32, HBA 4, HBD 1, PSA 67.6, QED 0.46
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: PRKYJSGLTUYCPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.53, ALogP 2.4, HBA 10, HBD 2, PSA 124.28, QED 0.47
Compound (SMILES): COc1cccc(C(O)(COc2ccccc2C)CN2CCN(C)CC2)c1
InChIKey: VXPILWLRLIZERK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor by functional assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.49, ALogP 2.52, HBA 5, HBD 1, PSA 45.17, QED 0.81
Compound (SMILES): COc1ccccc1Cn1ccc(NCCc2cnc[nH]2)nc1=O
InChIKey: ZQXUXSWEXYSYLK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor by functional assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 325.37, ALogP 1.68, HBA 6, HBD 2, PSA 84.83, QED 0.69
Compound (SMILES): CC(C)(C)CCNc1cc(N[C@@H]2CCNC2)ncn1
InChIKey: ZELKFGCESYLZNT-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 263.39, ALogP 2.1, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): CN1CCN(c2cc(NCC(C)(C)C)ncn2)CC1
InChIKey: CYECXDNJIMSMBB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 263.39, ALogP 1.69, HBA 5, HBD 1, PSA 44.29, QED 0.9
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(NCC(C)(C)C)ncn2)C1
InChIKey: ZLULVVLDDHMAFR-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 277.42, ALogP 2.07, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: PLGWYGPUULYMBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 453.52, ALogP 2.74, HBA 8, HBD 1, PSA 81.63, QED 0.59
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(CN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: WMJCLJNBELMTPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1053.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN(CCC)C5Cc6ccccc6C5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: KBPAXMUQBHLMMA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1121.53
Compound (SMILES): COc1cc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: HOZYTVYXSUBCBF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1155.5
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2OC)nn1
InChIKey: SHGYUZFUKMSIQE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 561.77, ALogP 5.49, HBA 7, HBD 1, PSA 81.51, QED 0.21
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: ROYIVTSMYARVGE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.76, ALogP 4.44, HBA 9, HBD 1, PSA 93.98, QED 0.24
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: YGAMOUONCVBLTE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity at mouse S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 499.37, ALogP 5.2, HBA 5, HBD 1, PSA 96.53, QED 0.49
Compound (SMILES): CC(C)Oc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)ccc1C#N
InChIKey: KKTMCFIJPBKYLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1P1 receptor expressed in HEK293 cells after 2 hrs by beta-arrestin assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.46, ALogP 3.82, HBA 7, HBD 1, PSA 129.55, QED 0.58
Compound (SMILES): COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N2C(=O)C(NC(C)=O)C1
InChIKey: VPBMZONAJGBYSG-MRNPYCGKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO cells assessed as inhibition of SP-induced intracellular Ca2+ increase by Fura-2 assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 721.66, ALogP 4.27, HBA 6, HBD 4, PSA 149.7, QED 0.18
Compound (SMILES): COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(C)=O)C1
InChIKey: USCBMUJHCSEWHX-JLBRLKOWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human NK2 receptor expressed in CHO cells assessed as inhibition of Neurokinin A-induced increase in intracellular Ca2+ increase by Fura-2 assay
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 599.69, ALogP 2.57, HBA 6, HBD 3, PSA 140.91, QED 0.31
Compound (SMILES): COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(=O)OCc2ccccc2)C1
InChIKey: JHFYQTLWYXLJOH-IESGLXGPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO cells assessed as inhibition of SP-induced intracellular Ca2+ increase by Fura-2 assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 691.79, ALogP 4.36, HBA 7, HBD 3, PSA 150.14, QED 0.19
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: IOQOIXCSRBBCDP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 336.41, ALogP 1.99, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)NO
InChIKey: NAMZXOAZPHMVHE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 280.31, ALogP 0.62, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NO
InChIKey: ABWKZZSKNBCWLN-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 322.39, ALogP 1.65, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JOOOUNMUHMUOJH-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 336.41, ALogP 1.99, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): CC(C)CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: NNUQGANTDABHBL-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.49, ALogP 3.02, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MRJCPNBIHXIUFQ-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 392.52, ALogP 3.41, HBA 4, HBD 2, PSA 86.71, QED 0.53
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BHCRZOUPEFVWHZ-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.51, ALogP 3.56, HBA 4, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZHMDSAFJPANUBJ-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.54, ALogP 3.6, HBA 4, HBD 2, PSA 86.71, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCCc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BRECBJOQRORDAF-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.57, ALogP 3.99, HBA 4, HBD 2, PSA 86.71, QED 0.39
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccncc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ICSWIBNMQZLUKX-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.5, ALogP 2.96, HBA 5, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YTELTZFLAYFFDQ-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.5, ALogP 2.96, HBA 5, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccn1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZHHIFOMQPDSUIP-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 413.5, ALogP 2.96, HBA 5, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCN(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: IVBBTZQIKSRCPC-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.51, ALogP 1.92, HBA 5, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCN1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: WHSJFJHSWYAKDM-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 435.55, ALogP 1.69, HBA 6, HBD 2, PSA 99.18, QED 0.48
Compound (SMILES): CC(C)CCN([C@H](CC(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: OXLIYFANWBIKMH-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.55, ALogP 3.8, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): CC(C)CCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: FUOOTOLTPDFGCS-QGZVFWFLSA-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 380.47, ALogP 1.74, HBA 5, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PSLXIIKDHBIITK-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.56, ALogP 3.18, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CC(C)CCN([C@H](CCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QGGLZVYZDFRHHX-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 454.59, ALogP 4.38, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CC(C)CCN([C@H](Cc1ccc(O)cc1)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: IMCGJWBSANDEHB-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.56, ALogP 3.7, HBA 5, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): CC(C)CCN([C@H](COC(C)(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PHVICSOQJHYLEW-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.57, ALogP 3.57, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: TXFWBKCCZLIBMU-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.55, ALogP 3.8, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)O)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BCNQQPWDHJUQFQ-XPKAQORNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.49, ALogP 2.13, HBA 5, HBD 3, PSA 106.94, QED 0.47
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2cc(O)ccc2c1
InChIKey: DHCMKRCHROJJHB-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 408.52, ALogP 3.11, HBA 5, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccc(O)cc2c1
InChIKey: MDDFFAOYZXGICC-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3286 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.52, ALogP 3.11, HBA 5, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: URNPXFKEVDQWTO-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 422.55, ALogP 3.42, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)cc2c1
InChIKey: UUTDMYYQOAVOHN-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.55, ALogP 3.42, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: NYACXZAKXKSUHM-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 436.57, ALogP 3.81, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCOc1ccc2ccc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)cc2c1
InChIKey: GXINZIOTECAGST-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 436.57, ALogP 3.81, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: ICMOGANJAUQPKT-LMKMVOKYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 499.49, ALogP 6.09, HBA 4, HBD 1, PSA 76.07, QED 0.43
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cccc(CC(=O)O)c1
InChIKey: QGCZFDYOQCQJTF-FYSMJZIKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.46, ALogP 6.08, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cccc(C(=O)O)c1
InChIKey: OXQWFSYABAYKPK-NYHFZMIOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 455.43, ALogP 6.15, HBA 3, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cccc(CCC(=O)O)c1
InChIKey: KTLGAKQESAAGSZ-GKVSMKOHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 483.49, ALogP 6.47, HBA 3, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1ccccc1CC(=O)O
InChIKey: NHBHGRWJTIOUPT-FYSMJZIKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 469.46, ALogP 6.08, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1ccccc1CCC(=O)O
InChIKey: FPPCLUFGMXAIIT-GKVSMKOHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 483.49, ALogP 6.47, HBA 3, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(F)ccc1-c1ccc(CC(=O)O)cc1
InChIKey: FANBLPNVRQXKAU-FYSMJZIKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 419.45, ALogP 5.2, HBA 3, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: RPOOWZBXKQODQG-LMKMVOKYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.48, ALogP 5.21, HBA 4, HBD 1, PSA 76.07, QED 0.54