lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1-c1nnc2sc(-c3ccoc3)nn12
InChIKey: PXVDNVYERNRUIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 302.75, ALogP 3.77, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): Clc1ccc(-c2nnc3sc(-c4ccoc4)nn23)cc1
InChIKey: LQKVWDKZZLKIEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 302.75, ALogP 3.77, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): Fc1ccccc1Cc1nnc2sc(-c3ccoc3)nn12
InChIKey: GTTCAAURUZPYCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 300.32, ALogP 3.18, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): Fc1ccc(Cc2nnc3sc(-c4ccoc4)nn23)cc1
InChIKey: BQCYOKUETBHDKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 300.32, ALogP 3.18, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): COc1ccccc1-c1nnc2sc(-c3ccoc3)nn12
InChIKey: IBQPWMAINWBSPG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccoc4)nn23)c1
InChIKey: UCDXFXYDHXUQQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccno5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: YBUMEXWMOROAKM-BXFAMHEZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 465.55, ALogP 4.01, HBA 7, HBD 2, PSA 108.92, QED 0.51
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)S2)c(OC)c1
InChIKey: GFBGOJRNTSFBLI-OYKKKHCWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase diphenolase activity assessed as L-DOPA conversion to dopachrome by Lineweaver-Burk plot analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 517.01, ALogP 6.29, HBA 7, HBD 1, PSA 77.74, QED 0.3
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)S2)c(OC)c1
InChIKey: XBZUSMRHZKQTMW-OYKKKHCWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase diphenolase activity assessed as L-DOPA conversion to dopachrome by Lineweaver-Burk plot analysis
Measurement: Ki = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 561.46, ALogP 6.4, HBA 7, HBD 1, PSA 77.74, QED 0.27
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)S2)c(OC)c1
InChIKey: FIKVDFDTBAACQX-OYKKKHCWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase diphenolase activity assessed as L-DOPA conversion to dopachrome by Lineweaver-Burk plot analysis
Measurement: Ki = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 500.56, ALogP 5.78, HBA 7, HBD 1, PSA 77.74, QED 0.34
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(Cl)c3)S2)c(OC)c1
InChIKey: GSULPYMAEGPMBE-OYKKKHCWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase diphenolase activity assessed as L-DOPA conversion to dopachrome by Lineweaver-Burk plot analysis
Measurement: Ki = 21520 nM (pChEMBL 4.670000076293945)
Descriptors: MW 517.01, ALogP 6.29, HBA 7, HBD 1, PSA 77.74, QED 0.3
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: FKFAEINWPLXTOI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIKey: LGQDUKMTNABYGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: YLBAKLXUDHUWLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): CN(C(=O)CCCc1ccccc1)c1nc2ccccc2c(=O)s1
InChIKey: OJASKMBVLDNDMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.43, ALogP 3.64, HBA 4, HBD 0, PSA 50.27, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: KLNYLDYPZCWDDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 310.38, ALogP 3.23, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(CCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: YPRGLOMMHZBVJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.4, ALogP 3.24, HBA 5, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(C)=O)C[C@H]1S
InChIKey: WSFQQGCWUCOARG-NMLBUPMWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 451.66, ALogP 2.14, HBA 5, HBD 3, PSA 78.51, QED 0.5
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: KJNZDUKNEQXTSO-LIONHTAISA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 596.78, ALogP 2.41, HBA 7, HBD 3, PSA 115.89, QED 0.27
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: QDPILJAKSNERSV-YAOOYPAMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 624.83, ALogP 3.19, HBA 7, HBD 3, PSA 115.89, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: RYDPXGZLAKQPJB-AUAHOFGGSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 652.88, ALogP 3.97, HBA 7, HBD 3, PSA 115.89, QED 0.15
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-SJORKVTESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-DLBZAZTESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccccc1
InChIKey: IVYZHWRIIPQLOI-QWRGUYRKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 257.38, ALogP 1.82, HBA 3, HBD 2, PSA 46.17, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(-c2ccccc2)cc1
InChIKey: XBPHJVRPJAQGKS-IRXDYDNUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.48, ALogP 3.48, HBA 3, HBD 2, PSA 46.17, QED 0.84
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IRXDYDNUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IAGOWNOFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1O)c1ccc(Oc2ccccc2)cc1
InChIKey: GPFVSBBSRCFVPP-IRXDYDNUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 333.41, ALogP 2.67, HBA 4, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: WOUSJKQGCHWOAQ-IRXDYDNUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.42, ALogP 4.06, HBA 3, HBD 2, PSA 38.33, QED 0.84
Compound (SMILES): Cl.O=S(=O)(N[C@H]1CNC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: HMRLQVJTSOHCLV-MOGJOVFKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.47, ALogP 2.03, HBA 5, HBD 3, PSA 67.43, QED 0.72
Compound (SMILES): NC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: UJWXVGWYDPXCST-HOTGVXAUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.49, ALogP 1.82, HBA 5, HBD 3, PSA 101.73, QED 0.67
Compound (SMILES): CN([C@H]1CN(C(N)=O)C[C@@H]1S)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: BTCYLUBBXQARQV-IRXDYDNUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.52, ALogP 2.16, HBA 5, HBD 2, PSA 92.94, QED 0.74
Compound (SMILES): O=C(NCCN1C(=O)c2ccccc2C1=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: ZXVWNUSVQOQAIY-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 566.66, ALogP 2.75, HBA 7, HBD 3, PSA 125.12, QED 0.28
Compound (SMILES): CC(=O)NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: MUWDEQLPHWVPPA-GOTSBHOMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.66, ALogP 2.96, HBA 6, HBD 3, PSA 104.81, QED 0.32
Compound (SMILES): Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: FHORSTUZHMJGTR-GUTACTQSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 463.63, ALogP 2.79, HBA 6, HBD 3, PSA 101.73, QED 0.37
Compound (SMILES): Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](O)C1
InChIKey: NCMGDRDFDQYIHA-GUTACTQSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 447.56, ALogP 1.85, HBA 6, HBD 3, PSA 121.96, QED 0.48
Compound (SMILES): Cl.O=S(=O)(N[C@@H]1CNC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: HMRLQVJTSOHCLV-QNBGGDODSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.47, ALogP 2.03, HBA 5, HBD 3, PSA 67.43, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CNC[C@H]1S.Cl
InChIKey: IZCZBRLGTKWIIZ-VWTOLEPZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.62, ALogP 1.88, HBA 5, HBD 4, PSA 70.23, QED 0.47
Compound (SMILES): CCCCn1cc(-c2ccc3ccccc3c2)c2cccc(OC)c21
InChIKey: MDEZNAJVPGRYNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.44, ALogP 6.27, HBA 2, HBD 0, PSA 14.16, QED 0.42
Compound (SMILES): CCCCn1cc(-c2cccc3ccccc23)c2cccc(OC)c21
InChIKey: LGIVATMJCZXKMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Functional Assay: A functional assay screen for the inhibition of adenylate cyclase (AC) activity was chosen as the subsequent assay. This screen would allow us to gain a better understanding of the intrinsic activity of the analogues that displayed moderate to high sub-micromolar affinity for the CBRs. Reaching full-receptor occupancy, which is predicted to produce maximal efficacy, is desirable at 10 μM concentration of all the compounds was used. The non-selective CB1R/CB2R full agonist CP-55,940 was used as a positive control and it produced 45% AC-inhibition at CB1Rs endogenously expressed in Neuro2A cells (FIG. 19A) and 37% AC-inhibition in CHO cell transfected with hCB2 receptors (FIG. 19B). Most compounds tested exhibit AC-inhibition similar to that produced by the full agonist CP-55,940. TV-5-129, TV-6-249, and TV-6-41, however, produce lower AC-inhibition at CB1Rs than the full agonist CP-55,940 with −4, 18, and 16% inhibition, respectively (FIG. 19A). Despite little or no AC-inhibition observed at CB1Rs, these compounds behaved differently at CB2Rs. Specifically, the three compounds in question exhibited AC-inhibition that was in the range of the inhibition seen with CP-55,940 and were shown to inhibit adenylate cyclase with 22.1, 33.2, and 20.8%, respectively (FIG. 19B).
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 329.44, ALogP 6.27, HBA 2, HBD 0, PSA 14.16, QED 0.42
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: VCHHHSMPMLNVGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 327.43, ALogP 5.83, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(O)c21
InChIKey: RERSSQCTZKUWMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Competition Receptor Binding Assay: Competition receptor binding was performed as previously described [Shoemaker et al., J. Pharmacol. Exp. Ther., 314:868-75]. Briefly, 50 μg of mouse brain homogenates were incubated for 90 minutes to attain equilibrium binding at room temperature with 0.2 nM [3H]CP-55,940, 5 mM MgCl2, and either increasing cannabinoid concentrations (0.1 nM to 10 μM), 10 Î¼M WIN-55,212-2 (for non-specific binding) or vehicle (for total binding), in triplicate, in a volume of 1 mL of buffer containing 50 mM Tris, 0.05% bovine serum albumin (BSA) and 1% ethanol vehicle. Reactions were terminated by rapid vacuum filtration through Whatman GF/B glass fiber filters, followed by five washes with ice-cold buffer (50 mM Tris, 0.05% BSA). Filters were immediately placed into 7 mL scintillation vials to which 4 mL of ScintiVerse™ BD Cocktail scintillation fluid (Fisher Scientific, Fair Lawn, N.J.) was added. Bound radioactivity was determined after overnight incubation at room temperature and shaking, by liquid scintillation spectrophotometry with an efficiency of 44% (Tri Carb 2100 TR Liquid Scintillation Analyzer, Packard Instrument Company, Meriden, Conn.).
Measurement: Ki = 122.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 343.43, ALogP 5.53, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): CCCCn1cc(C(=O)Cc2ccc(F)cc2)c2cccc(OC)c21
InChIKey: AVGNUYHZHKVVFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.41, ALogP 5.01, HBA 3, HBD 0, PSA 31.23, QED 0.57
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(OC)c21
InChIKey: VYSXHDSWRSDRDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in mouse Neuro2a cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 357.45, ALogP 5.83, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCCCn1cc(Cc2cccc3ccccc23)c2cccc(OC)c21
InChIKey: KFTDXCOKDRDGNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.47, ALogP 6.19, HBA 2, HBD 0, PSA 14.16, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1Br)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIKey: JYILLRHXRVTRSH-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.24, ALogP 4.26, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCCC3)nc2)cc1
InChIKey: TWBUGZGDNZDMNN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 353.47, ALogP 4, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCC(O)C3)nc2)cc1
InChIKey: AKDGDOFQGWPFQD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 369.47, ALogP 2.97, HBA 5, HBD 2, PSA 74.69, QED 0.85
Compound (SMILES): CN(C)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1
InChIKey: XBZFAPGXRVOOLU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 327.43, ALogP 3.46, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCN(C)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1
InChIKey: YKFZUDPABMYUAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 341.46, ALogP 3.85, HBA 4, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CN(CCO)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1
InChIKey: DJPCJRHNYLYHJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.45, ALogP 2.83, HBA 5, HBD 2, PSA 74.69, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)cnc1N(C)CCO
InChIKey: LOVJGXUULPFMFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.48, ALogP 3.13, HBA 5, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): CN(CCO)c1ncc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cl
InChIKey: IPUHJXZRYYPFAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 391.9, ALogP 3.48, HBA 5, HBD 2, PSA 74.69, QED 0.76
Compound (SMILES): CC1(c2cccc(-c3cccnc3)c2)N=C(N)c2ccccc2O1
InChIKey: PTJBVABYDJDHNC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.38, ALogP 3.72, HBA 4, HBD 1, PSA 60.5, QED 0.78
Compound (SMILES): CCC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2O1
InChIKey: LBKFHZJTQVZXBJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 3.5, HBA 5, HBD 1, PSA 73.39, QED 0.8
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2c(F)cccc2O1
InChIKey: ASMXERROSSALJP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 334.35, ALogP 3.25, HBA 5, HBD 1, PSA 73.39, QED 0.78
Compound (SMILES): CC1(c2cccc(-c3cccnc3)c2)N=C(N)c2c(F)cccc2O1
InChIKey: IOXZOQBTPNNBOY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 333.37, ALogP 3.86, HBA 4, HBD 1, PSA 60.5, QED 0.77
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2S1
InChIKey: LDYSTRCMWIEPSN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 3.83, HBA 5, HBD 1, PSA 64.16, QED 0.77
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(N)CCO3)c2)c1
InChIKey: KQMBMKYLPGWKDZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 3.31, HBA 4, HBD 1, PSA 56.84, QED 0.95
Compound (SMILES): CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)CCO1
InChIKey: DAWFJSNCVYTRMO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.79, ALogP 3.96, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)CCS1
InChIKey: JSYIAPKPQCPSGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 284.39, ALogP 2.81, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(N)CCS3)c2)c1
InChIKey: CCSFGKCXOLFWQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.44, ALogP 4.03, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): COc1cccc(-c2cccc(C3(C)COCC(N)=N3)c2)c1
InChIKey: UJJUBYHHIWOWQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.37, ALogP 2.96, HBA 4, HBD 1, PSA 56.84, QED 0.95
Compound (SMILES): COc1cccc(-c2cccc(C3(C)CSCC(N)=N3)c2)c1
InChIKey: KTKIYDOZUNZLBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.44, ALogP 3.68, HBA 4, HBD 1, PSA 47.61, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc(C3(C)CCSC(N)=N3)c2)c1
InChIKey: XMHWIBGIDNZGAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 312.44, ALogP 4.03, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1
InChIKey: YQFNSFOVYAQJAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.51, ALogP 3.93, HBA 7, HBD 1, PSA 86.28, QED 0.55
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)n3nc(C)cc32)cc1
InChIKey: RUUJDLSJAYXIRG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 396.45, ALogP 3.13, HBA 7, HBD 1, PSA 91.21, QED 0.57
Compound (SMILES): C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@@H]2CCCCN21
InChIKey: LXQPUHUACOXCSI-HKUYNNGSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.4, ALogP 3.29, HBA 4, HBD 1, PSA 54.51, QED 0.92
Compound (SMILES): C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21
InChIKey: LXQPUHUACOXCSI-MJGOQNOKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.4, ALogP 3.29, HBA 4, HBD 1, PSA 54.51, QED 0.92
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(N)CS3)c2)c1
InChIKey: HQOFZPLMGHLAJL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 298.41, ALogP 3.64, HBA 4, HBD 1, PSA 47.61, QED 0.94
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1
InChIKey: JFLAZALMCCYJTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 4.06, HBA 5, HBD 1, PSA 60.5, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)CS3)c2)c1
InChIKey: PEXWMBKSLYMVGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.47, ALogP 4.06, HBA 5, HBD 1, PSA 60.5, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(N)CN3C(C)=O)c2)c1
InChIKey: SQWQHNDHYHUWMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 323.4, ALogP 2.75, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(N)=N2)cc1
InChIKey: MLDNPVIFXVSEGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 344.42, ALogP 3.55, HBA 5, HBD 1, PSA 73.39, QED 0.79
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(N)=N2)cc1
InChIKey: XBWQSEBJKSPBBV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.46, ALogP 3.78, HBA 5, HBD 1, PSA 69.73, QED 0.74
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2O1
InChIKey: UDZOLWLMXRBGHJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 3.11, HBA 5, HBD 1, PSA 73.39, QED 0.79
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3Cl)S2)c(OC)c1
InChIKey: SEKDBIXGZVAYFP-OYKKKHCWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase diphenolase activity assessed as L-DOPA conversion to dopachrome by Lineweaver-Burk plot analysis
Measurement: Ki = 29080 nM (pChEMBL 4.539999961853027)
Descriptors: MW 517.01, ALogP 6.29, HBA 7, HBD 1, PSA 77.74, QED 0.3
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3Cl)S2)c(OC)c1
InChIKey: JMJAIJQMLVWECY-MSXFZWOLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase diphenolase activity assessed as L-DOPA conversion to dopachrome by Lineweaver-Burk plot analysis
Measurement: Ki = 16920 nM (pChEMBL 4.769999980926514)
Descriptors: MW 551.46, ALogP 6.95, HBA 7, HBD 1, PSA 77.74, QED 0.26
Compound (SMILES): CN(CCO)c1ccc(NC(=O)COc2cccc(C(C)(C)C)c2)cn1
InChIKey: LZDJIRVODCZALV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.45, ALogP 2.83, HBA 5, HBD 2, PSA 74.69, QED 0.8
Compound (SMILES): CN(CCO)c1ccc(NC(=O)COc2ccccc2C(C)(C)C)cn1
InChIKey: PZBYSEUKCZDOQA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.45, ALogP 2.83, HBA 5, HBD 2, PSA 74.69, QED 0.8
Compound (SMILES): CN(CCO)c1ccc(NC(=O)COc2ccccc2)cn1
InChIKey: WPYYLOLODSZJLD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 1.53, HBA 5, HBD 2, PSA 74.69, QED 0.81
Compound (SMILES): CC(C)c1ccc(OCC(=O)Nc2ccc(N(C)CCO)nc2)cc1
InChIKey: HFXZLKMMAUXZIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.43, ALogP 2.65, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): CN(CCO)c1ccc(NC(=O)COc2ccc(C(F)(F)F)cc2)cn1
InChIKey: FDJMFDVXCYLTLY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.34, ALogP 2.55, HBA 5, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): CN(CCO)c1ccc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cn1
InChIKey: ZOEQWZRZNAWMFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.57, ALogP 4, HBA 5, HBD 2, PSA 74.69, QED 0.66
Compound (SMILES): CN(CCO)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cn1
InChIKey: SEKZYHGDPAVGFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 413.56, ALogP 4.12, HBA 5, HBD 2, PSA 74.69, QED 0.71
Compound (SMILES): CN(CCO)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cn1
InChIKey: IWHYGQCRLIZICJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.35, ALogP 3.59, HBA 5, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): CN(CCO)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2N2CCCCC2)cn1
InChIKey: RYPQPFCZELWLRF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 transfected in CHOK1 cells assessed as inhibition of capsaicin-induced intracellular calcium level measured for 120 secs by FLIPR analysis
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 440.59, ALogP 3.82, HBA 6, HBD 2, PSA 77.93, QED 0.65
Compound (SMILES): CCOc1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: SWMLKEOAKLLLKM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 238.29, ALogP 3.63, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CCOc1ccc2[nH]nc(-c3ccc(NC(C)=O)cc3)c2c1
InChIKey: LXGHIBLIRSFIIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.34, ALogP 3.59, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCOc1ccc2[nH]nc(-c3cccc(NC(C)=O)c3)c2c1
InChIKey: GELSCYBDXQYAMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 295.34, ALogP 3.59, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCOc1ccc2[nH]nc(-c3cccc(C(N)=O)c3)c2c1
InChIKey: GGWPAZYQWVWDSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 281.32, ALogP 2.73, HBA 3, HBD 2, PSA 81, QED 0.77
Compound (SMILES): CCOc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: XJNGZIGUKNHSJB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 317.37, ALogP 2.28, HBA 4, HBD 2, PSA 98.07, QED 0.77
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1C#N
InChIKey: NMJXLTYBAJJXCO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 342.38, ALogP 2.15, HBA 5, HBD 2, PSA 121.86, QED 0.75
Compound (SMILES): CCOc1cc2c(-c3cccc(NC(C)=O)c3)n[nH]c2cc1C#N
InChIKey: RIZAQRVECMBTPF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 320.35, ALogP 3.46, HBA 4, HBD 2, PSA 90.8, QED 0.77
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1ccccc1
InChIKey: XFOJMXXNZBEGDH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 3.94, HBA 4, HBD 2, PSA 98.07, QED 0.54
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cn[nH]c1
InChIKey: YZTLHDUNASRPOV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.43, ALogP 2.67, HBA 5, HBD 3, PSA 126.75, QED 0.49
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(C)c1
InChIKey: NKFDCMFJEHBWMX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 397.46, ALogP 2.68, HBA 6, HBD 2, PSA 115.89, QED 0.54
Compound (SMILES): CCOc1cc2c(-c3ccc(C)c(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(C)c1
InChIKey: CITPEYUXGCJVRV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.49, ALogP 2.98, HBA 6, HBD 2, PSA 115.89, QED 0.52
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(CC(C)C)c1
InChIKey: DCQJOTPFAGUJNC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 439.54, ALogP 3.8, HBA 6, HBD 2, PSA 115.89, QED 0.45
Compound (SMILES): Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2OC2CCCCC2)cn1
InChIKey: GMIIXDTZSKOUIW-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 451.55, ALogP 3.99, HBA 6, HBD 2, PSA 115.89, QED 0.48
Compound (SMILES): Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2NC2CCCCC2)cn1
InChIKey: PUJKNBHSGMNWBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.57, ALogP 4.02, HBA 6, HBD 3, PSA 118.69, QED 0.42