lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(C#N)=Cc1c[nH]c2ccccc12
InChIKey: KCGMQWDGOQQAGN-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 193.21, ALogP 2.6, HBA 2, HBD 1, PSA 63.37, QED 0.71
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): CC(C)CC(=O)NCC(F)(F)C(=O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: VIQASXHMQKFFDH-NAUKPKSFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 664.83, ALogP 5.09, HBA 6, HBD 4, PSA 142.7, QED 0.19
Compound (SMILES): CCCN1CCCC(c2cccc(F)c2)C1
InChIKey: ZEDMIQRQBPLMQU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 221.32, ALogP 3.42, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC1NC(CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZEWFPWKROPWRKE-BMAFSFTCSA-N
Target: Plasma alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTY2
Assay: Tested for inhibitory activity against alpha-L-fucosidase from solubilised human neutrophils
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1(O)CCC(F)(F)CC1
InChIKey: DVCSIGFDXNVOOF-BUQVANKGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 512.56, ALogP 2.76, HBA 6, HBD 4, PSA 138.43, QED 0.35
Compound (SMILES): Cc1cccc(COc2nn3c(-c4nc(C)no4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OIKCREAGTIJWOO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 403.45, ALogP 3.52, HBA 9, HBD 0, PSA 104.12, QED 0.51
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nn1
InChIKey: FKAKUKHBRMRZNA-POHAHGRESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 288.36, ALogP 1.76, HBA 6, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIKey: JDHBMHBPKFHICH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.75, ALogP 8.92, HBA 7, HBD 2, PSA 98.36, QED 0.11
Compound (SMILES): CCCC[n+]1cccc2c1CCC1CCC(OC)CC21
InChIKey: QFXNJENXZPEQLR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 274.43, ALogP 3.62, HBA 1, HBD 0, PSA 13.11, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(SC2CCCCC2)c(C(O)P(=O)(O)O)c1
InChIKey: KVEXQSADMFRANW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Tested for inhibitory activity against CD45 protein-tyrosine phosphatase of Jurkat cell membrane at 1000 uM
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.33, ALogP 3.19, HBA 5, HBD 3, PSA 120.9, QED 0.42
Compound (SMILES): [N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1C(O)P(=O)(O)O
InChIKey: WWRTVKJKNQYEOS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Tested for inhibitory activity against CD-45 tyrosine phosphatase of Jurkat cell membrane at 1000 uM
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.13, ALogP 1.71, HBA 5, HBD 3, PSA 169.66, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cnc2ccccc2n1)[C@@H](O)C[C@@H](CC(C)C)C(=O)NC
InChIKey: BFQFGBZTVCMUJM-GQSCTRQFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.55, ALogP 2.93, HBA 5, HBD 3, PSA 104.21, QED 0.55
Compound (SMILES): Oc1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: CTRXRRTXKQGMKA-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human recombinant Estrogen receptor alpha was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.6, ALogP 6.22, HBA 5, HBD 1, PSA 41.93, QED 0.49
Compound (SMILES): C(=N/Nc1ccccn1)\c1cccnc1
InChIKey: ZMTRKIYGCKYPTF-NTEUORMPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 198.23, ALogP 1.92, HBA 4, HBD 1, PSA 50.17, QED 0.61
Compound (SMILES): C[C@H]1Oc2ccc(F)cc2[C@](O)(CC(=O)O)[C@H]1C
InChIKey: YVKRZUQMTWLNJF-DAROEXNTSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 254.26, ALogP 1.91, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): C[C@@H]1[C@@H](C)Oc2ccc(F)cc2[C@]1(O)CC(=O)O
InChIKey: YVKRZUQMTWLNJF-RBDZCENOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 254.26, ALogP 1.91, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCN3CCOCC3)c2)cc1
InChIKey: KBZGUXPZOIBUME-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 605.64, ALogP 3.55, HBA 11, HBD 1, PSA 114.38, QED 0.32
Compound (SMILES): CCCN1CCCC(c2cccc(C(F)(F)F)c2)C1
InChIKey: GBOLYPGBMMGDGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 271.33, ALogP 4.29, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CN)C(C)C)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: FQCWVIMZWMNPIY-HBSNOMOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.58, ALogP 1.74, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3C(=O)O)cc2)c2c(N)ncnc21
InChIKey: HJWSKMQXMBSGEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.43, ALogP 4.75, HBA 6, HBD 2, PSA 103.26, QED 0.51
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccc(CO)cc3)cc2)c2c(N)ncnc21
InChIKey: FYIHXEFHXYJYLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 374.44, ALogP 4.55, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccncc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccncc2)N1Cc1ccccc1
InChIKey: IJMLLSKOKKJLBX-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 508.62, ALogP 3.86, HBA 5, HBD 2, PSA 89.79, QED 0.38
Compound (SMILES): CCC1(CCN)CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: URMUNPDVNSULQI-GCJKJVERSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.51, ALogP 3.68, HBA 3, HBD 2, PSA 66.56, QED 0.77
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC1(C)C)C(N)=O
InChIKey: CMIDVTFMCYHZQO-SVIMHBBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 7468 nM (pChEMBL 5.130000114440918)
Descriptors: MW 774.92, ALogP -2.16, HBA 12, HBD 10, PSA 298.16, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2cccc3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: JIMRCJBXXYUAMO-VSGBNLITSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 566.71, ALogP 3.44, HBA 4, HBD 4, PSA 131.62, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: BPPWHXFCRJIMAB-LOYHVIPDSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the its ability to compete with [125I]-CO13 [125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 592.74, ALogP 3.95, HBA 4, HBD 4, PSA 131.62, QED 0.13
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1nccc2ccccc12
InChIKey: FUYWVLJIKTYOLC-NHTMILBNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.58, ALogP 3.74, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cncc(Br)c1
InChIKey: JBPVGZPWFOVNMW-QMMLZNLJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 476.42, ALogP 3.34, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2nc1O
InChIKey: LSNZTLNNCXDDSD-QDSKXPNFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 463.58, ALogP 3.44, HBA 5, HBD 4, PSA 111.55, QED 0.37
Compound (SMILES): OC1CCC2CCc3c(ccc[n+]3CCc3ccccc3)C2C1
InChIKey: RZRNRIGVNCQGNB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 308.44, ALogP 3.41, HBA 1, HBD 1, PSA 24.11, QED 0.86
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)(C)C)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FATUOQLOUJCJQH-CBHDNGEDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1311.48
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1cc(C)c(O)c([N+](=O)[O-])c1
InChIKey: QCDDXURYXAGYGT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.4, ALogP 4.35, HBA 5, HBD 1, PSA 81.19, QED 0.53
Compound (SMILES): CC1(C)CC([C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)C(N)=O)CC(C)(C)C1
InChIKey: HUDRRRXMAQJHRU-LNBJVWSJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 516.69, ALogP 4.68, HBA 5, HBD 3, PSA 118.2, QED 0.38
Compound (SMILES): CC(C)(F)CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)NCc1ccccc1
InChIKey: IUFOJNJHSYECQC-VCOQBHNVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 556.68, ALogP 5.18, HBA 5, HBD 3, PSA 104.21, QED 0.21
Compound (SMILES): Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1
InChIKey: HGPMWSZMWSQMKY-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 281.4, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: CMANXDDFFAZWJR-TWGQIWQCSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.34, ALogP 1.97, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2)ccc1O
InChIKey: BYJHTDOYXMLKFQ-XNTDXEJSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.28, ALogP 2.85, HBA 4, HBD 2, PSA 53.85, QED 0.64
Compound (SMILES): CCOCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MTJBIGUGKLTAJV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.49, ALogP 4.17, HBA 7, HBD 2, PSA 118.81, QED 0.36
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C=O)[nH]3)cc21
InChIKey: SGIJFVLJAIDYJM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 270.29, ALogP 3.29, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C(=O)C(F)(F)F)[nH]3)cc21
InChIKey: DNKIJWSPAAVFKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 338.29, ALogP 4.22, HBA 3, HBD 2, PSA 71.19, QED 0.81
Compound (SMILES): Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1
InChIKey: YKBGVTZYEHREMT-KVQBGUIXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 267.25, ALogP -1.25, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity of [3H]SCH-23,390 towards Dopamine receptor D1 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: UDLSEQDYARNKTL-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 409.53, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(Br)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: SOFAXADMIXDRMO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 590.5, ALogP 5.5, HBA 7, HBD 0, PSA 64.66, QED 0.23
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2)C3=O)CC1
InChIKey: MCCWDRVXIBWEIB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 577.08, ALogP 3.84, HBA 7, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: URHATDOBWHTBOV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2c(ccc(Cl)c2[N+](=O)[O-])O1
InChIKey: PCCGBAOTMWRDPX-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 301.68, ALogP 2.08, HBA 5, HBD 2, PSA 109.9, QED 0.65
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C
InChIKey: DHGYJQQCTRWFTI-FKWFRFQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 580.77, ALogP 3.8, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(O)c2c1=O
InChIKey: NMZOWDXCRMDAGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 554.72, ALogP 8.62, HBA 7, HBD 3, PSA 109.36, QED 0.11
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: CZTLVHIHJOQOPI-HCDABZKUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1299.49
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MZDWUEHZUCAGKK-BCARVFFCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1365.53
Compound (SMILES): CC(/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HMDVFKHLXNHBGR-LFZNACJFSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCC(C)c1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GNEUXAAUDSOSCG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 452.52, ALogP 5.14, HBA 6, HBD 2, PSA 109.58, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: WCKATHKWRMKNPK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.57, ALogP 2.55, HBA 7, HBD 2, PSA 102.42, QED 0.43
Compound (SMILES): COc1noc2c1CNCCC2
InChIKey: MMAAVQKZYQKTJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In Vitro evaluation activity at the cloned Human Muscarinic acetylcholine receptor M1 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.67
Compound (SMILES): Cc1cc2c(cc1[N+](=O)[O-])[C@](O)(CC(=O)O)C[C@@H](C)O2
InChIKey: WUVVCZBFNZDXOK-AMIZOPFISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.26, ALogP 1.74, HBA 5, HBD 2, PSA 109.9, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: CBLOGBROLDHLEE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 441.51, ALogP 3.22, HBA 6, HBD 2, PSA 108.83, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2CCCCCC(=O)NO
InChIKey: DDONIDHVHPBZEM-UHFFFAOYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against type V Adenyl Cyclase enzyme
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.29, ALogP 0.47, HBA 7, HBD 3, PSA 118.95, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](C(=O)NO)C1
InChIKey: OHXGDHOUMNKSMG-RNFRBKRXSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 262.27, ALogP 0.26, HBA 7, HBD 3, PSA 118.95, QED 0.53
Compound (SMILES): CC(C)c1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LBJMADAJCCZGEB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 438.49, ALogP 4.75, HBA 6, HBD 2, PSA 109.58, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)CC1
InChIKey: CBIKMYNJCCYRFA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 577.08, ALogP 3.84, HBA 7, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): CCCCc1nn(CC(O)c2cc(OC)ccc2OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QAPCRIYVOZRBKE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.64, ALogP 4.03, HBA 10, HBD 2, PSA 132.97, QED 0.24
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: OREPUSYBWQMUPX-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 551.71, ALogP 4.68, HBA 6, HBD 3, PSA 103.89, QED 0.22
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIKey: PQMWKFYZTYNPLG-ZODMCCGTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.58, ALogP 3.74, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1cc(C)c(O)c(C)c1
InChIKey: WORMXHLSZXGVKP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 308.43, ALogP 4.75, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): COc1ccc(/C(=C/n2cncn2)OC(C)C)c(OC)c1
InChIKey: RNAAHOKAHUYKJW-NVNXTCNLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S, 3R-ACPD (10 uM)-stimulated GTP gamma 35S binding on rat mGluR2 transfected cell membranes from CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 2.68, HBA 6, HBD 0, PSA 58.4, QED 0.77
Compound (SMILES): CCCCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O
InChIKey: OOOYIZIAJSLTIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.48, ALogP 4.86, HBA 8, HBD 2, PSA 107.59, QED 0.34
Compound (SMILES): CCCCCCOc1cc(OC)c(OC)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
InChIKey: AJVXLRUEXYVZSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 430.45, ALogP 4.55, HBA 8, HBD 3, PSA 118.59, QED 0.33
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc([N+](=O)[O-])c(Cl)cc2O1
InChIKey: HWMWVFJUTRXUNA-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 301.68, ALogP 2.08, HBA 5, HBD 2, PSA 109.9, QED 0.65
Compound (SMILES): Cc1cc2c(cc1Cl)[C@](O)(CC(=O)O)C[C@@H](C)O2
InChIKey: UBALZROQHDEMHG-AMIZOPFISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 270.71, ALogP 2.48, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1
InChIKey: OONWCXLYKDWKOU-VURMDHGXSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 221.31, ALogP 2.18, HBA 3, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(Br)cc2O1
InChIKey: YOCRJFKVPQGJHQ-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.58, ALogP 2.94, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: HUEJHSLVYFVRMN-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 611.79, ALogP 2.94, HBA 8, HBD 6, PSA 177.17, QED 0.14
Compound (SMILES): COc1ccc2sc(C(=O)Nc3nnn[nH]3)c(OC(C)C)c2c1
InChIKey: TVVXHFWWAYXBNC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Compound was evaluated for the inhibition of anti-IgE stimulated LTC4/D4 release from human basophil
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.37, ALogP 2.46, HBA 7, HBD 2, PSA 102.02, QED 0.74
Compound (SMILES): CCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WRGYXZZSOWWPCK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.49, ALogP 4.58, HBA 6, HBD 2, PSA 109.58, QED 0.38
Compound (SMILES): CCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LBFIPUDXMOHGLM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 424.46, ALogP 4.19, HBA 6, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c3ccccc3c2O1
InChIKey: YHUGGCAPZFPYCA-JDNHERCYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.75, ALogP 3.33, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2ccc(C(=O)O)cc2O1
InChIKey: SMDDRYRGXOXXAX-FUXBKTLASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 266.25, ALogP 1.22, HBA 4, HBD 3, PSA 104.06, QED 0.76
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2ccc(Cl)cc2O1
InChIKey: PFGQMHFBLFUXFM-JMCQJSRRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 256.69, ALogP 2.17, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): COc1cc2c(cc1Cl)[C@](O)(CC(=O)O)C[C@@H](C)O2
InChIKey: CBSIDIQSDMPYGL-FUXBKTLASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 286.71, ALogP 2.18, HBA 4, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): COc1ccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1
InChIKey: NJSMJBCABAFTHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 388.47, ALogP 5.24, HBA 6, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CCCN(Cc1ccccc1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: JZLLENPQJVOGOX-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 309.45, ALogP 4.46, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(O)c2c1=O
InChIKey: LCCJDNOVKBUOHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 430.45, ALogP 4.55, HBA 8, HBD 3, PSA 118.59, QED 0.33
Compound (SMILES): CCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c12
InChIKey: OEJQJKXVRZUGEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.48, ALogP 4.86, HBA 8, HBD 2, PSA 107.59, QED 0.34
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)c(C)c(=O)c2c(O)c1OC
InChIKey: YQPYXDOLUNYTFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): CCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(O)c2c1=O
InChIKey: AUKYBFKDGFZPGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 470.56, ALogP 6.28, HBA 7, HBD 3, PSA 109.36, QED 0.21
Compound (SMILES): COc1cc2ncc(-c3ccccc3)nc2cc1OC
InChIKey: QNOXYUNHIGOWNY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O
InChIKey: PPEPGYJWPRHNNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of Arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.59, ALogP 6.58, HBA 7, HBD 2, PSA 98.36, QED 0.21
Compound (SMILES): Clc1cccc(Cl)c1/C(=C/n1cncn1)OC1CCCCCC1
InChIKey: STCVFKBRXOEQRF-YBEGLDIGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.27, ALogP 5.28, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): CCCN[C@@H]1CCc2c(cccc2OC)C1
InChIKey: ICJPCRXVYMMSJY-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCCCc1nnc(O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YWRJJHOZZYOYFD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.41, ALogP 3.74, HBA 5, HBD 2, PSA 88.24, QED 0.68
Compound (SMILES): CCCCc1nnc(O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZPPLJKNHXCIPHL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.44, ALogP 3.22, HBA 7, HBD 2, PSA 105.4, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCC(C3CCCCC3)CC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: LACPEPBBLLUUEI-MQBCCQJASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 604.84, ALogP 4.82, HBA 4, HBD 4, PSA 131.62, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: MTXZTZAKNBDVIP-DNQXCXABSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.69, ALogP 3.02, HBA 4, HBD 4, PSA 131.62, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: XFUCVUCDMVVMFB-CLJLJLNGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.68, ALogP 2.77, HBA 4, HBD 5, PSA 147.41, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N(C(CCc2ccccc2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: RTYOPXGRXRGYCZ-IKOFQBKESA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 530.67, ALogP 2.68, HBA 4, HBD 4, PSA 131.62, QED 0.17
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-SANMLTNESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: URHATDOBWHTBOV-DEOSSOPVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: KAOJJKZOAZBHGI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 666.8, ALogP 6.5, HBA 9, HBD 1, PSA 110.83, QED 0.13
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NCCCN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: MVYCXEXQTMBCNB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 556.66, ALogP 4.23, HBA 7, HBD 1, PSA 91.42, QED 0.3
Compound (SMILES): Nc1ccc(/C=C/c2ccccc2)cc1
InChIKey: VFPLSXYJYAKZCT-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.26, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CNDGMOLQAWUMCP-CDQXLJITSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.89, ALogP -2.26, HBA 9, HBD 11, PSA 326.56, QED 0.06
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIKey: CCJMGYBFMJJAIY-DEOSSOPVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 558.64, ALogP 2.89, HBA 8, HBD 3, PSA 122.65, QED 0.34
Compound (SMILES): CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: FCTDFLWGJPMSQB-CIEVZJJWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 611.74, ALogP 0.64, HBA 7, HBD 6, PSA 211.31, QED 0.13