lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ILRCGYURZSFMEG-RKQHYHRCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells assessed as inhibition of 4-hydroxyquinoline formation using varying concentration of kynuramine as substrate preincubated with enzyme for 10 mins followed by addition of substrate and measured after 15 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 300.31, ALogP -1.25, HBA 7, HBD 5, PSA 119.61, QED 0.46
Compound (SMILES): CO/C(=C\c1ccc(O)cc1)C(=O)N/C=C/c1ccc(OC)cc1
InChIKey: UTKOJODVAGSUTD-FEYWXZCKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition Assay: Accumulation of pheophorbide a, a fluorescent ABCG2 substrate (Jonker et al., Proc. Natl. Acad. Sci. USA, 99: 15649-54 (2002) and Robey et al., Cancer Res., 64: 1242-6 (2004)), formed the basis of the assay for inhibitors of ABCG2 activity (Henrich et al., J. Biomol. Screen, 11: 176-83 (2006)). Briefly, NCI-H460/MX20 cells are transferred to black wall, clear bottom 384-well polylysine-coated assay plates (Corning, Corning, N.Y.) and allowed to attach for several hours. Pheophorbide a (1 μM final concentration) is added immediately followed by compounds or vehicle (DMSO/PBS) control and incubated an additional 18 h. After removal of medium and washing with PBS containing Ca2+ and Mg2+, fluorescence intensity is read on a Tecan Safire fluorescence plate reader in bottom read mode, 395 nm excitation, and 670 nm emission. Each plate has control wells containing 10 μM (final concentration) FTC.
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 325.36, ALogP 3.18, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): CO/C(=C\c1ccc(O)cc1)C(=O)N/C=C/c1cc(Br)c(OC)c(Br)c1
InChIKey: VIVASROQEPDEJV-HQFFKOPYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition Assay: Accumulation of pheophorbide a, a fluorescent ABCG2 substrate (Jonker et al., Proc. Natl. Acad. Sci. USA, 99: 15649-54 (2002) and Robey et al., Cancer Res., 64: 1242-6 (2004)), formed the basis of the assay for inhibitors of ABCG2 activity (Henrich et al., J. Biomol. Screen, 11: 176-83 (2006)). Briefly, NCI-H460/MX20 cells are transferred to black wall, clear bottom 384-well polylysine-coated assay plates (Corning, Corning, N.Y.) and allowed to attach for several hours. Pheophorbide a (1 μM final concentration) is added immediately followed by compounds or vehicle (DMSO/PBS) control and incubated an additional 18 h. After removal of medium and washing with PBS containing Ca2+ and Mg2+, fluorescence intensity is read on a Tecan Safire fluorescence plate reader in bottom read mode, 395 nm excitation, and 670 nm emission. Each plate has control wells containing 10 μM (final concentration) FTC.
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.16, ALogP 4.7, HBA 4, HBD 2, PSA 67.79, QED 0.46
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2
InChIKey: PSEBCAMYGWGJMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): CN1C(N)=N[C@]23CCCN2C(=O)c2cc(Br)c(Br)n2[C@H]13
InChIKey: YPAFHZXYEACLQB-CMPLNLGQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-lipoxygenase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 403.08, ALogP 1.72, HBA 5, HBD 1, PSA 66.86, QED 0.72
Compound (SMILES): COc1cccc2c(=O)c3ccoc3n(C)c12
InChIKey: VNBUMBNLPGLBML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 2.29, HBA 4, HBD 0, PSA 44.37, QED 0.64
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1491.9 nM (pChEMBL 5.829999923706055)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CO[C@H]1C[C@]2(O)C(=O)C=C3O[C@@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C=C3[C@@H]2O1
InChIKey: CMULOZRGTMXKCI-YIKRVMLOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of His-tagged human platelet 12-lipoxygenase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 402.53, ALogP 3.9, HBA 5, HBD 1, PSA 64.99, QED 0.72
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C=C4C(=CC(=O)C(O)=C4Cl)O[C@@]3(C)CC[C@@H]12
InChIKey: IVURSJNKOFPQMR-GQSCTRQFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of His-tagged human platelet 12-lipoxygenase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.9, ALogP 5.42, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Oc1c(O)c(Br)c(Br)c(Br)c1Br
InChIKey: OAUWOBSDSJNJQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 17480 nM (pChEMBL 4.760000228881836)
Descriptors: MW 425.7, ALogP 4.15, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]21)C(C)C
InChIKey: RPYXLWOZBBICPU-CVAXQKIFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by spectrophotometric assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 780.85, ALogP -5.72, HBA 15, HBD 9, PSA 328.83, QED 0.02
Compound (SMILES): CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)C(C)C
InChIKey: IDIGNXIFMDXCKQ-XYIAWKELSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by spectrophotometric assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 618.71, ALogP -3.55, HBA 10, HBD 6, PSA 249.68, QED 0.04
Compound (SMILES): CO[C@H](CO)C(=O)N[C@H](C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)C(C)C
InChIKey: YUWYJLZMNVWJKP-XYIAWKELSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by spectrophotometric assay
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 539.65, ALogP -3.03, HBA 7, HBD 7, PSA 203.48, QED 0.09
Compound (SMILES): CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@H](CC(C)C)C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21
InChIKey: FJKGWCOVORXKMM-FAWMDMTCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by spectrophotometric assay
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 632.74, ALogP -3.16, HBA 10, HBD 6, PSA 249.68, QED 0.04
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31
InChIKey: QWQSMEDUZQDVLA-KPHNHPKPSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5222 nM (pChEMBL 5.28000020980835)
Descriptors: MW 248.32, ALogP 2.45, HBA 3, HBD 0, PSA 38.83, QED 0.38
Compound (SMILES): COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=N)N)=NO2
InChIKey: GCYSDIFCRYTRFB-XJKSGUPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using butyrylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 509.2, ALogP 1.18, HBA 6, HBD 5, PSA 142.05, QED 0.19
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]12
InChIKey: BQNSBENKJCLJGN-ZOWXZIJZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): COc1cccc(/C=C/c2ccc(O)cc2)c1
InChIKey: ZVJLZUWCAUTTBS-AATRIKPKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: GXFOBPWUVXXUIF-OAHLLOKOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: RFWCCZDSXIZJMF-CQSZACIVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.34, ALogP 2.83, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-CQSZACIVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIKey: DDIPYHPAIWOAAM-BFHJBHDXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.55, ALogP 4.08, HBA 7, HBD 0, PSA 88.13, QED 0.5
Compound (SMILES): Oc1cc(Cc2c(O)c(Br)c(O)c(Cc3cc(O)c(O)c(Br)c3Br)c2O)c(Br)c(Br)c1O
InChIKey: KNHOTGMNAPTUGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 764.84, ALogP 6.62, HBA 7, HBD 7, PSA 141.61, QED 0.15
Compound (SMILES): C=C1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/CO
InChIKey: GIQOHSBJFWWSAH-ZYEVQTAUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.58, ALogP 5.4, HBA 4, HBD 2, PSA 83.83, QED 0.44
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2c(O)c(O)ccc12
InChIKey: ZIUFQHOTGSSKBS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE by Lineweaver-Burke plot
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCN(C)[C@H]4C2)CCN1C.Cl
InChIKey: RDKBTDKZCJYZRO-QBYKQQEBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2.Cl
InChIKey: OEBMBMKSAQUFSL-ZNBLAKOKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.81, ALogP 7.07, HBA 8, HBD 0, PSA 61.86, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4NCCc5cc(OC)c(OC)cc54)cc3)c1)N(C)CC2.Cl
InChIKey: GOMTZJBNZXTRQH-JOVGIXRXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 624.78, ALogP 6.72, HBA 8, HBD 1, PSA 70.65, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2.Cl
InChIKey: OEBMBMKSAQUFSL-VMXYRSAXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 638.81, ALogP 7.07, HBA 8, HBD 0, PSA 61.86, QED 0.17
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)cc3)c1)N(C)CC2.Cl
InChIKey: JOARPLDATXXJHM-XCCPJCIBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 596.72, ALogP 6.16, HBA 8, HBD 3, PSA 94.86, QED 0.22
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)cc3)c1)N(C)CC2.Cl
InChIKey: NSNGMSCZFBHCEX-LBYXUWKHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 610.75, ALogP 6.46, HBA 8, HBD 2, PSA 83.86, QED 0.22
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3.Cl
InChIKey: RJAXUPVPTQWJKH-XCCPJCIBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C.Cl
InChIKey: QKVAJDRDCXYEQV-GNSKLVJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)-c1cc(ccc1O)C(=O)[C@H]3N(C)CC2)N(C)CC4.Cl
InChIKey: HEISNSAKVPLJDD-LUKLCJSZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 622.72, ALogP 6.08, HBA 9, HBD 2, PSA 100.93, QED 0.28
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](C(=O)c1ccc(O)c(c1)-c1cc(ccc1OC)C[C@H]3N(C)CC2)N(C)CC4.Cl
InChIKey: PRBHJWRDQZBSNB-UXUAHMPYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 622.72, ALogP 6.08, HBA 9, HBD 2, PSA 100.93, QED 0.28
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)-c1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4.Cl
InChIKey: XMYUKGNJCHUIHP-XZVFQGBBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 608.74, ALogP 6.44, HBA 8, HBD 2, PSA 83.86, QED 0.28
Compound (SMILES): COc1ccc(C=O)cc1Oc1ccc(C[C@H]2c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)C4=O)CCN2C)cc1.Cl
InChIKey: KFKKWPQKEXGSCX-JMAPEOGHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 652.74, ALogP 6.52, HBA 9, HBD 0, PSA 96, QED 0.17
Compound (SMILES): COc1cc2c(cc1Oc1c(O)c(OC)cc3c1[C@H](Cc1ccc(OC)c(-c4cc(C=O)ccc4O)c1)N(C)CC3)C(=O)N(C)CC2.Cl
InChIKey: UOCXQPQQPWZQIB-JCOPYZAKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 638.72, ALogP 5.8, HBA 9, HBD 2, PSA 118, QED 0.22
Compound (SMILES): COc1ccc(C[C@H]2c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)C5=O)CCN2C)cc1-c1cc(C=O)ccc1O.Cl
InChIKey: DIIXFBCQZMLSQN-YCBFMBTMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: IC50 = 81600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 606.68, ALogP 6.19, HBA 8, HBD 1, PSA 97.77, QED 0.23
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO
InChIKey: OJISWRZIEWCUBN-QIRCYJPOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.49, ALogP 6.12, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
InChIKey: MBIJQAHZUBUPNM-VIZOYTHASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse BMDM cells assessed as reduction in IL-1beta release by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.48, ALogP 5.52, HBA 6, HBD 4, PSA 111.13, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZJIBDVBTKQSZQZ-REZQOROLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 616.62, ALogP 3.12, HBA 11, HBD 8, PSA 189.53, QED 0.14
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1/C=C/C1=CC(=O)OC1O
InChIKey: YFUNKUDHWJXNSX-GSDHUERBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2 assessed as [33P] incorporation by scintillation proximity assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.56, ALogP 5.56, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)O[C@@H](C5=CC(=O)OC5O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIKey: NSNPNVMHENRPQH-BPXGIISOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2 assessed as [33P] incorporation by scintillation proximity assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.58, ALogP 4.99, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1CC1OC(=O)C=C1CO
InChIKey: IDZSBARYKPRHAX-TWTOBAAQSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2 assessed as [33P] incorporation by scintillation proximity assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.58, ALogP 5.44, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1CC(O)C1=CC(=O)OC1O
InChIKey: LWTIZOHDKCIZPP-XHEWZUHNSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2 assessed as [33P] incorporation by scintillation proximity assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.58, ALogP 4.75, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C/[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O
InChIKey: TZHROWIOAVYSMP-DOPKCXIESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain
Measurement: IC50 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 756.9, ALogP -0.97, HBA 10, HBD 8, PSA 261.72, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C/[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O
InChIKey: OYHPNVXZUBWKJE-ZYAMHZMNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 790.92, ALogP -0.77, HBA 10, HBD 8, PSA 261.72, QED 0.15
Compound (SMILES): CC1Oc2cc3oc4c(O)c5c(cc4c(=O)c3c(O)c2C1(C)C)C=CC(C)(C)O5
InChIKey: YNHZDINWEJCMRF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 10715 nM (pChEMBL 4.96999979019165)
Descriptors: MW 394.42, ALogP 4.6, HBA 6, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3c(O)c4c(cc3c(=O)c2c1O)C=CC(C)(C)O4
InChIKey: LGFMLQQVQWNWFN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARalpha (unknown origin) expressed in HEK293 cells assessed as transcriptional activation after 48 hrs by luciferase reporter gene assay in presence of bexarotene
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.43
Compound (SMILES): C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12
InChIKey: SHKQTNVZRNUENO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2
InChIKey: XRVLGJCHUWXTDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): COC1=CC(=O)C(O)=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O
InChIKey: PYUXUMSQSVWNDS-NSAJDELNSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human synovial recombinant group 2 secretory phospholipase A2 by liquid scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.48, ALogP 4.67, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): CC1=CCC[C@H]2[C@@H](C)[C@@](C)(CC3=C(O)C(=O)C=C(NCCS(=O)(=O)O)C3=O)CC[C@]12C
InChIKey: HHKUTKBQEPDLMV-CIVZFWGOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 451.59, ALogP 3.5, HBA 6, HBD 3, PSA 120.77, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey: HWNUSGNZBAISFM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosine interaction after 15 mins by fluorescence polarization assay
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.36, ALogP 1.74, HBA 6, HBD 3, PSA 130, QED 0.66
Compound (SMILES): Cc1cc(C)cc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: UHSPVUASELRRIQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 10 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.53, ALogP 3.8, HBA 3, HBD 2, PSA 81.99, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(N)=O
InChIKey: ALKYWGCWYLWWQX-WEOSOBNISA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63415
Assay: Inhibition of rat PACE4 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1436.79
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: CBSXZYWGVAQSHI-RUKUCZSXSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from human recombinant GAL2 receptor expressed in CHO cells measured after 120 mins by scintillation counting method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3157.46
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1
InChIKey: AFZFFLVORLEPPO-UVYJNCLZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 620.74, ALogP 2.3, HBA 14, HBD 2, PSA 175.4, QED 0.14
Compound (SMILES): CCOC(=O)Cc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIKey: YWKVMGDEOUPQGN-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 313.4, ALogP 1.6, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK Tyr397 phosphorylation in human PC3 cells after 60 mins by Western blot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: AFWDNKIQCREALJ-MJPNBWRMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by quantitative ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1393.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: ALMXECQTZIQAQI-ZKWKVKDVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by quantitative ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1705.98
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QPKIEBNVIOELIR-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at histidine-tagged PPARgamma ligand binding domain by cell free-coactivator recruitment assay
Measurement: Kd = 684.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.6, ALogP 6.48, HBA 5, HBD 1, PSA 75.8, QED 0.28
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QPKIEBNVIOELIR-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at histidine-tagged PPARgamma ligand binding domain by cell free-coactivator recruitment assay
Measurement: Kd = 1978 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.6, ALogP 6.48, HBA 5, HBD 1, PSA 75.8, QED 0.28
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MMVUCPZZXMPIPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.57, ALogP 6.09, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HLVAFEUAAXYYIR-WIPJMHCCSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in SAOS2 cells assessed as cAMP formation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1694.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O
InChIKey: FPBKUJNEPWZHDM-ZDFJWDELSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in SAOS2 cells assessed as cAMP formation
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2136.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UPWWBYZXEMNPPN-AZNRRKNOSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in SAOS2 cells assessed as cAMP formation
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1839.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NKWOLOWDSKGPAX-UYAQWRPDSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in SAOS2 cells assessed as cAMP formation
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1652.97
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TXIPNELEPIRRRM-PONULDDFSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in HEK293 cells assessed as induction of luciferase activity by CRE-luciferase reporter assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1681.02
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PNJXWIJKATVXEY-FAQCDESUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in HEK293 cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1666.99
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O
InChIKey: SNIKCWZBFIUTKN-ZCLCOPHFSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in SAOS2 cells assessed as cAMP formation
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2109.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OGWIJMCFVCUOPC-SSOJYVRDSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in SAOS2 cells assessed as cAMP formation
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1981.29
Compound (SMILES): CC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O
InChIKey: MSJCAWWJIHDUAU-OSTNNTLRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.31, ALogP 4.44, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1
InChIKey: BPFYOAJNDMUVBL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3289 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.36, ALogP 0.51, HBA 7, HBD 1, PSA 78.25, QED 0.83
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIKey: XQUPVDVFXZDTLT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.35, ALogP 2.14, HBA 4, HBD 0, PSA 74.76, QED 0.79
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): [N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN
InChIKey: IVMLSILVSGOWGN-JTQLQIEISA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G in human U937 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.17, ALogP 0.15, HBA 3, HBD 2, PSA 108.59, QED 0.32
Compound (SMILES): [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)CN
InChIKey: CBOIZHHBFFTMCQ-JTQLQIEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 10 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.27, ALogP -0.46, HBA 3, HBD 2, PSA 108.59, QED 0.4
Compound (SMILES): N#C[C@@]1(NC(=O)C(N)Cc2sccc2F)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FVCXUKFQJFQVFK-VVARSMMGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 10 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.4, ALogP 2.32, HBA 4, HBD 2, PSA 78.91, QED 0.88
Compound (SMILES): c1ccc(-n2cc(CNCC3CCCCC3)c3ccccc32)cc1
InChIKey: RGRGORMCSWGRSY-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha ligand binding domain by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.46, ALogP 5.3, HBA 2, HBD 1, PSA 16.96, QED 0.68
Compound (SMILES): N#C[C@]1(NC(=O)[C@H](N)Cc2cccs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HSOZEOMYHDEMKF-FFMLRVAQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 10 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HSOZEOMYHDEMKF-JRTVVOMVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 10 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): CCC[C@H](NC(=O)C(CC(C)C)NC(=O)c1ccc(-c2ccc(I)cc2)cc1)C(=O)C=[N+]=[N-]
InChIKey: VHNVOAVIDBRLFO-HMTLIYDFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 10 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 560.44, ALogP 4.26, HBA 3, HBD 2, PSA 111.67, QED 0.19
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)cc1O
InChIKey: FALILNHGILFDLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XIHRZTWKTVFWSV-HQSWAJDZSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63415
Assay: Inhibition of rat PACE4 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1424.73
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: RYVHKZGUULZSGD-PDFWZIBUSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63415
Assay: Inhibition of rat PACE4 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1553.85
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ANHXASYJLDAVKI-LQAMOMGTSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63415
Assay: Inhibition of rat PACE4 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1638.96
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SPILXWOFMWMUJL-PDUKLPMLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63415
Assay: Inhibition of rat PACE4 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1599.92
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GBWNVGJPAAAKFV-XVVOLBHMSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63415
Assay: Inhibition of rat PACE4 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1615.92
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: HAAZLUGHYHWQIW-KVQBGUIXSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Binding affinity to exonuclase deficient human recombinant DNA polymerase gamma E200A mutant
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 507.18, ALogP -1.31, HBA 13, HBD 7, PSA 278.87, QED 0.2