lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
InChIKey: PXVODVINMZHSGT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 27963 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.43, ALogP 2.93, HBA 5, HBD 2, PSA 69.4, QED 0.85
Compound (SMILES): Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
InChIKey: DDZKIKXHCIUETL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 14414 nM (pChEMBL 4.840000152587891)
Descriptors: MW 365.45, ALogP 4.02, HBA 4, HBD 2, PSA 60.17, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
InChIKey: IGLNPZZNPBQOMM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 7114 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.44, ALogP 3.42, HBA 5, HBD 2, PSA 73.06, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: GNOITBWORAUPOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.15, ALogP 3.79, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1
InChIKey: XEFMGFQXNLZBQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1
InChIKey: HMUQEJJWSZHJAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): Cc1noc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1
InChIKey: YHEFHAAZUQQTLM-WKILWMFISA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 3.31, HBA 8, HBD 1, PSA 120.26, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)Nc1ccncc1
InChIKey: KYHXKWDXJRGIMV-OVCLIPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 272.26, ALogP 1.65, HBA 5, HBD 4, PSA 106.84, QED 0.5
Compound (SMILES): O=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccncc1
InChIKey: GYGIBXHJGSWTKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 316.36, ALogP 3.66, HBA 3, HBD 2, PSA 66.38, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)Nc1ccncc1)c1ccc(O)cc1
InChIKey: KODLYXQOPZUKPJ-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 270.29, ALogP 2.33, HBA 4, HBD 3, PSA 86.61, QED 0.59
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A (unknown origin)
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2S receptor expressed in CHOK1 cells assessed as inhibition of forskolin induced cAMP production preincubated for 10 mins followed by forskolin addition and measured after 5 mins by HTRF assay relative to control
Measurement: EC50 = 10233 nM (pChEMBL 4.989999771118164)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: ZMKZIKHBSPDWEF-KHPPLWFESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.64, ALogP 7.35, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: YJWLCIANOBCQGW-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH-mediated [ethanol-amine-1-3H]AEA hydrolysis in human U937 cells preincubated for 15 mins measured 15 mins post AEA addition by liquid scintillation counting
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 369.59, ALogP 7.12, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: FLLIVPRKOUZFTG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 260.34, ALogP 4.04, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN2)cc1)NO
InChIKey: QOKZTCUJJXJNPS-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-6-tagged full length HDAC1 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.56, ALogP 3.83, HBA 5, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
InChIKey: OMNSMDKNUMOYAR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-6-tagged full length HDAC2 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.57, ALogP 4.94, HBA 7, HBD 4, PSA 129.65, QED 0.22
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIKey: WWLIISZAGFGMDE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.47, ALogP 2.6, HBA 5, HBD 3, PSA 84.23, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S
InChIKey: IMIDYBQMXWFUIG-CQSZACIVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: KPACBFJTZSMBKD-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2222 as substrate after 3 mins
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 533.59, ALogP 3.13, HBA 7, HBD 6, PSA 187.72, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: CATVOBGLOJBTJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2222 as substrate after 3 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.56, ALogP 3.77, HBA 6, HBD 5, PSA 167.49, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: GCBXPOHPNDVIFD-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2222 as substrate after 3 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.61, ALogP 3.97, HBA 8, HBD 5, PSA 176.76, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: UVNHLBMANWDQRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2222 as substrate after 3 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 527.58, ALogP 4.61, HBA 7, HBD 4, PSA 156.53, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: GCOUBMRQKZVBLN-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2222 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 546.58, ALogP 3.3, HBA 8, HBD 6, PSA 192.55, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: VONRMZQOIJRIBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2222 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 516.56, ALogP 3.94, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: QOJVSMMGUMUYEI-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2222 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 534.57, ALogP 2.94, HBA 7, HBD 5, PSA 180.94, QED 0.28
Compound (SMILES): C[C@@H]1[C@@H]([C@@H](C)CCCc2cccc(O)c2)O[C@@]23C[C@@H]1OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C
InChIKey: XSJFPSCYMJFDNI-QGKMEOSMSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from PKCepsilon C1B domain (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 562.7, ALogP 4.24, HBA 9, HBD 3, PSA 131.75, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: DDRGILNOFBBNCL-JUNGZKGVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestine sucrase using sucrose as substrate incubated for 10 mins prior to substrate addition measured after 40 mins by glucose oxidase colorimetric method
Measurement: IC50 = 43650 nM (pChEMBL 4.360000133514404)
Descriptors: MW 326.3, ALogP -1.13, HBA 8, HBD 6, PSA 147.68, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ncn3C)n2)cc1
InChIKey: RUKPARYVYJUSPH-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCCOCC3)c3c(ncn3C)n2)cc1
InChIKey: OYGGKACTHFOZAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ccn3C)n2)cc1
InChIKey: JMWDTMSHFAJXAF-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.48, ALogP 3, HBA 6, HBD 2, PSA 84.31, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ccn3C)n2)cc1
InChIKey: UQQNCUSOTQLDEE-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.51, ALogP 3.39, HBA 6, HBD 2, PSA 84.31, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(cnn3C)n2)cc1
InChIKey: VTYVKKWVPPWPFR-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(cnn3C)n2)cc1
InChIKey: DFFHBQFOKXDZFK-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(n2)c(C)nn3C)cc1
InChIKey: UOSMQIZUJQHAMW-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.52, ALogP 3.1, HBA 7, HBD 2, PSA 97.2, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3c(cnn3C)n2)cc1
InChIKey: MKLJKVWGDOVVKJ-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.45, ALogP 2.15, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)N1CCC2(CCCC2)C1
InChIKey: OJVHRVLPSCDXSQ-CALCHBBNSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 receptor (unknown origin) by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 2.84, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: RIYSYRWQPZAUDK-CAZKFNJPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 receptor (unknown origin) by cell based assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.49, ALogP 3.19, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: HQHIVKNFSKYAOK-FGDXAMPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 315.41, ALogP 1.97, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): C[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O
InChIKey: DSQWJPSUVUVXPZ-CHBFXNIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.39, ALogP 1.67, HBA 4, HBD 2, PSA 52.93, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OC)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OHCBAFYFTDSPLV-JWRNYFHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.44, ALogP 2.63, HBA 4, HBD 0, PSA 30.93, QED 0.83
Compound (SMILES): COc1cc(C)c2c3c1O[C@H]1[C@H](F)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: WPANEQFBKQNEAE-AOXJFMIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.43, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc(SCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: ZONFSXMNDBXNOQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.49, ALogP 4.39, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1
InChIKey: YKFSMOUFOXUQLG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1 (unknown origin) by FLIPR assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.47, ALogP 4.46, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of CaV1.2 channel (unknown origin) by patch express-based electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha E542K mutant (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: SJYCCQFFJCNNSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 250.28, ALogP 2.04, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
InChIKey: USONDHXIUNXLQT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 8472 nM (pChEMBL 5.070000171661377)
Descriptors: MW 287.36, ALogP 2.28, HBA 5, HBD 2, PSA 83.39, QED 0.76
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCc3ccncc3)c2)c1
InChIKey: GSHNOGYRFZEDNR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 27104 nM (pChEMBL 4.570000171661377)
Descriptors: MW 321.38, ALogP 3.53, HBA 5, HBD 1, PSA 70.26, QED 0.75
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
InChIKey: PXVODVINMZHSGT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 17124 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.43, ALogP 2.93, HBA 5, HBD 2, PSA 69.4, QED 0.85
Compound (SMILES): Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
InChIKey: DDZKIKXHCIUETL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 9914 nM (pChEMBL 5)
Descriptors: MW 365.45, ALogP 4.02, HBA 4, HBD 2, PSA 60.17, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
InChIKey: IGLNPZZNPBQOMM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 2862 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.44, ALogP 3.42, HBA 5, HBD 2, PSA 73.06, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: GNOITBWORAUPOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 9232 nM (pChEMBL 5.039999961853027)
Descriptors: MW 468.15, ALogP 3.79, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C (unknown origin)
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2S receptor expressed in CHOK1 cells assessed as inhibition of forskolin induced cAMP production preincubated for 10 mins followed by forskolin addition and measured after 5 mins by HTRF assay relative to control
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: YJWLCIANOBCQGW-HZJYTTRNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 369.59, ALogP 7.12, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
InChIKey: OMNSMDKNUMOYAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-6-tagged full length HDAC1 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.57, ALogP 4.94, HBA 7, HBD 4, PSA 129.65, QED 0.22
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIKey: WWLIISZAGFGMDE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 361.47, ALogP 2.6, HBA 5, HBD 3, PSA 84.23, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S
InChIKey: IMIDYBQMXWFUIG-CQSZACIVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: KPACBFJTZSMBKD-OAQYLSRUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using spectrozyme-factor 9a as substrate after 3 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 533.59, ALogP 3.13, HBA 7, HBD 6, PSA 187.72, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: CATVOBGLOJBTJR-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using spectrozyme-factor 9a as substrate after 3 mins
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 503.56, ALogP 3.77, HBA 6, HBD 5, PSA 167.49, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: GCBXPOHPNDVIFD-HSZRJFAPSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using spectrozyme-factor 9a as substrate after 3 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 557.61, ALogP 3.97, HBA 8, HBD 5, PSA 176.76, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: UVNHLBMANWDQRC-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using spectrozyme-factor 9a as substrate after 3 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 527.58, ALogP 4.61, HBA 7, HBD 4, PSA 156.53, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: GCOUBMRQKZVBLN-OAQYLSRUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using spectrozyme-factor 9a as substrate after 3 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.58, ALogP 3.3, HBA 8, HBD 6, PSA 192.55, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: VONRMZQOIJRIBX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using spectrozyme-factor 9a as substrate after 3 mins
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 516.56, ALogP 3.94, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: QOJVSMMGUMUYEI-OAQYLSRUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using spectrozyme-factor 9a as substrate after 3 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 534.57, ALogP 2.94, HBA 7, HBD 5, PSA 180.94, QED 0.28
Compound (SMILES): C[C@@H]1[C@@H]([C@@H](C)CCCc2cccc(O)c2)O[C@@]23C[C@@H]1OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C
InChIKey: XSJFPSCYMJFDNI-QGKMEOSMSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from PKCdelta C1B domain (unknown origin)
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 562.7, ALogP 4.24, HBA 9, HBD 3, PSA 131.75, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: DDRGILNOFBBNCL-JUNGZKGVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestine maltase using maltose as substrate incubated for 10 mins prior to substrate addition measured after 40 mins by glucose oxidase colorimetric method
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.3, ALogP -1.13, HBA 8, HBD 6, PSA 147.68, QED 0.23
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)N1CCC2(CCCC2)C1
InChIKey: OJVHRVLPSCDXSQ-CALCHBBNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 340.47, ALogP 2.84, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: RIYSYRWQPZAUDK-CAZKFNJPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGlu1 receptor
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.49, ALogP 3.19, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): COc1ccc(SCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: ZONFSXMNDBXNOQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.49, ALogP 4.39, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1
InChIKey: YKFSMOUFOXUQLG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin) by FLIPR assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.47, ALogP 4.46, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of TRPV4 (unknown origin) by FLIPR assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: SJYCCQFFJCNNSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 250.28, ALogP 2.04, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: GNOITBWORAUPOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.15, ALogP 3.79, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 173.38 nM (pChEMBL 6.760000228881836)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO-K1 cells by radioligand competitive binding analysis
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: YJWLCIANOBCQGW-HZJYTTRNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 369.59, ALogP 7.12, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIKey: WWLIISZAGFGMDE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.47, ALogP 2.6, HBA 5, HBD 3, PSA 84.23, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S
InChIKey: IMIDYBQMXWFUIG-CQSZACIVSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: KPACBFJTZSMBKD-OAQYLSRUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.59, ALogP 3.13, HBA 7, HBD 6, PSA 187.72, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: CATVOBGLOJBTJR-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.56, ALogP 3.77, HBA 6, HBD 5, PSA 167.49, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: GCBXPOHPNDVIFD-HSZRJFAPSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.61, ALogP 3.97, HBA 8, HBD 5, PSA 176.76, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: UVNHLBMANWDQRC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.58, ALogP 4.61, HBA 7, HBD 4, PSA 156.53, QED 0.27