lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 576.63, ALogP 5.39, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: UCNKBMGBJHZFDZ-CDZUIXILSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 571.74, ALogP 6.08, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: QSHYUGKPOKSYRN-VTIYRKAUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 601.76, ALogP 6.06, HBA 5, HBD 2, PSA 79.9, QED 0.24
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCN2CCOCC2)CN2CCc3cc(F)ccc32)c1
InChIKey: BFHDYXSSAAUGPU-SMCANUKXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 594.77, ALogP 4.56, HBA 6, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)CN2CCc3cc(F)ccc32)c1
InChIKey: USLLKDIHFIKFPW-NYDCQLBNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 587.74, ALogP 5.79, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): COc1cccc2c1OC(CNCCc1c[nH]c3ccc(F)cc13)CN2
InChIKey: BTAAVEHAAOAINP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.41, ALogP 3.32, HBA 4, HBD 3, PSA 58.31, QED 0.59
Compound (SMILES): COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIKey: XKLMZUWKNUAPSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells assessed as blocking of tefluthrin-induced late sodium currents using -20 mV voltage steps at holding potential of -120 mV by whole cell patch clamp Qpatch method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC
InChIKey: UHWVSEOVJBQKBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)c(Cl)c2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OQSVXQQURQDGDX-PPCZXSIDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.86, ALogP 2.85, HBA 4, HBD 1, PSA 68.33, QED 0.84
Compound (SMILES): CC(C)(CCCN1CCCC(c2ccccc2)C1)S(=O)(=O)c1ccccc1
InChIKey: OSLJYKCMMISVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from the cloned human 5-HT2A receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 385.57, ALogP 4.9, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): COc1ccc2c(c1)OC(CNCCc1c[nH]c3ccc(F)cc13)CN2
InChIKey: NPMDTHGHENPBAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 181.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 355.41, ALogP 3.32, HBA 4, HBD 3, PSA 58.31, QED 0.59
Compound (SMILES): CCOC(=O)Nc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn(C)c(=O)c1F.O=C(O)C(F)(F)F
InChIKey: JGINONXIKOCIJJ-WAMOPIEASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.5, ALogP 2.76, HBA 6, HBD 2, PSA 106.66, QED 0.69
Compound (SMILES): CCN1CC(CN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)Oc2c(OC)cccc21
InChIKey: RHLFEBLPGQLRJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.52, ALogP 4.69, HBA 4, HBD 1, PSA 40.73, QED 0.65
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CSCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: QLPQFLANXBMTTJ-VTIYRKAUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 617.83, ALogP 6.77, HBA 5, HBD 2, PSA 70.67, QED 0.21
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)OCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: GPMLCNUTCIRRIV-WEZIJMHWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 629.77, ALogP 5.97, HBA 6, HBD 2, PSA 96.97, QED 0.21
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1
InChIKey: ACGBFWCBVIXTPZ-NBEIKUQISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.49, ALogP 5.17, HBA 5, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(C)(=O)=O)ccc21
InChIKey: RISBSIZJBWBMEB-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 384.33, ALogP 4.58, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCc3ccccc3C2)CCC1
InChIKey: DHXAAEUVXXASMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from the cloned human 5-HT2A receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 369.53, ALogP 4.22, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
InChIKey: RPJIMTALCNCQLV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using 10 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.45, ALogP 2.23, HBA 8, HBD 2, PSA 124.5, QED 0.69
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIKey: FDENHLZVJJPOHM-AHWVRZQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 539.65, ALogP 4.32, HBA 5, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CC(C)(CCCN1CCCC(C(F)(F)F)C1)S(=O)(=O)c1ccccc1
InChIKey: DPCAHAOUMBAXKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1B receptor expressed in CHO cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 377.47, ALogP 4.29, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWJCZGDVJQLZET-GGHFOJMISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.4, ALogP -1.53, HBA 10, HBD 4, PSA 148.57, QED 0.46
Compound (SMILES): CCN(CC)CCCn1cnc2ccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)cc21
InChIKey: FNYQWZISNWTOFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.58, ALogP 4.95, HBA 6, HBD 0, PSA 51.77, QED 0.4
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIKey: ZOHGISAEWAPCMH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCOCC5)c4c2)CCC3)n1
InChIKey: ZYJUTFWTMBHZBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 442.57, ALogP 3.94, HBA 7, HBD 0, PSA 61, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIKey: SUUHZYLYARUNIA-YEWWUXTCSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 453.47, ALogP 0.94, HBA 6, HBD 4, PSA 150.9, QED 0.37
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1
InChIKey: VLPUPQGQROBWIQ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from the cloned human 5-HT2A receptor expressed in CHO cells
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 381.54, ALogP 3.29, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YZLKFFPFWYDBEB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.61, ALogP 4.73, HBA 7, HBD 2, PSA 86.28, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: JHIFTPQOVZRODM-ZYJMRSDMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.42, ALogP 2.35, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1ccccc1C2
InChIKey: ATCJEKKXEJVYOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)c(Cl)c2CC1
InChIKey: KRGBBAYNHOEQOO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DBZQFUNLCALWDY-PNHWDRBUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 266.26, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): CC(=O)N1CCCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)C1
InChIKey: QSYYXXNSCFXCDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): CC(C)(CCCN1CC[C@@H]2CCCC[C@H]2C1)S(=O)(=O)c1ccccc1
InChIKey: ZKMMUOFYONDNCU-OALUTQOASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from the cloned human 5-HT2A receptor expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.57, ALogP 4.53, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: XEKJJHXPOFNLDM-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.43, ALogP 1.74, HBA 6, HBD 2, PSA 115.04, QED 0.83
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BKIXSCDBYYIHQI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: IHDXFSAXAJRBOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: KYRLTUNGHJLEJE-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.48, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCC5)c4c2)CCC3)n1
InChIKey: BUPOPEPJCVXMNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.57, ALogP 4.7, HBA 6, HBD 0, PSA 51.77, QED 0.45
Compound (SMILES): Cn1cnc(NCc2ccc3ccccc3n2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: VFDRTXUIXBLCBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.89, ALogP 5.03, HBA 8, HBD 2, PSA 93.69, QED 0.39
Compound (SMILES): c1ccc(CN2CC(CNCCCc3c[nH]c4ccccc34)Oc3ccccc32)cc1
InChIKey: WQZDAFQSPAHESA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 411.55, ALogP 5.16, HBA 3, HBD 2, PSA 40.29, QED 0.39
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCCC5)c4c2)CCC3)n1
InChIKey: YYAOGZMGXIQAJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.6, ALogP 5.09, HBA 6, HBD 0, PSA 51.77, QED 0.42
Compound (SMILES): CN(C)CCCn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: ACNITJMLOMTVSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 = 15880 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.5, ALogP 3.86, HBA 6, HBD 0, PSA 51.77, QED 0.5
Compound (SMILES): Cn1cnc(NCc2cccc3ncccc23)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: FKYWSZYVHGDUPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.89, ALogP 5.03, HBA 8, HBD 2, PSA 93.69, QED 0.39
Compound (SMILES): CN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2cc(Cl)ccc21
InChIKey: RHAILIIWDRRHNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 373.86, ALogP 3.99, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: JKPSHUKYPYVFIR-ABNYFBKISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.49, ALogP 2.08, HBA 6, HBD 1, PSA 94.63, QED 0.68
Compound (SMILES): C[C@@H](c1ccc(-c2cc(Br)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PEKNYOVSJWJUCU-IMAQHAHESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 436.33, ALogP 2.82, HBA 4, HBD 1, PSA 68.33, QED 0.8
Compound (SMILES): CCOC(=O)C(F)(F)n1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: KYVWBFOLLUTTJG-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.47, ALogP 2.63, HBA 6, HBD 1, PSA 94.63, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QPCCNQWPTGCHGO-BXIOXCQXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)ccc21
InChIKey: CKPPJIQWWSHKBB-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.26, ALogP 4.28, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@H](c1ccc(Cl)c(Cl)c1)CC[C@@H]2NC
InChIKey: MFRFEHWQLFFQLQ-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.29, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)N(C)C)ccc21
InChIKey: GWNPJZXWVMSYBY-LIRRHRJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 377.32, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JNYTZYMYWLIIEV-KCYRRHQLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.49, ALogP 3.64, HBA 4, HBD 1, PSA 68.33, QED 0.66
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)O)ccc21
InChIKey: PRPQDTYJTKSLKO-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 350.25, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O
InChIKey: QFUCSEIKNTUPPA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human Hep3B cells cotransfected with pGL3-HRE-luciferase plasmid after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.64
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(C(C)(C)C)cc2)o1
InChIKey: DXPJRFUAXOWMTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 403.49, ALogP 4.52, HBA 8, HBD 2, PSA 93.69, QED 0.49
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)cc1
InChIKey: VUVNNHBIORGOAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 389.46, ALogP 4.34, HBA 8, HBD 2, PSA 93.69, QED 0.49
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)Cl)cc2)o1
InChIKey: OXKXXXGUZPQGGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 447.83, ALogP 4.39, HBA 9, HBD 2, PSA 102.92, QED 0.38
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(C(N)=O)c21
InChIKey: MQFDETILCHDOAZ-ZBEGNZNMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 349.26, ALogP 4.28, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CNC(=O)c1cccc2c1[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: TUDVVMCZTNBXMS-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.29, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: ILFZZMYJRPZIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc([S+](C)[O-])cc21
InChIKey: KUDFJDYXEMEWNB-OAUVRVJYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.33, ALogP 4.92, HBA 2, HBD 1, PSA 35.09, QED 0.78
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(C)(=O)=O)cc21
InChIKey: JSMCJJAIEPJIIJ-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.33, ALogP 4.58, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: LTYFMNXMFYEYSN-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 368.48, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)o1
InChIKey: JVPRKVYXSKAMGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.82, ALogP 4.89, HBA 8, HBD 2, PSA 93.69, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YYGQCFRBGJXGDB-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.48, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CCYKOZZFYFTEIX-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.51, ALogP 2.47, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CC(C)CN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: SBHYFFVEUPXWKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.5, ALogP 4.36, HBA 3, HBD 2, PSA 40.29, QED 0.6
Compound (SMILES): CN1CC(CNCCc2c[nH]c3ccccc23)Oc2ccccc21
InChIKey: WXOWLLOGJHAWBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 321.42, ALogP 3.2, HBA 3, HBD 2, PSA 40.29, QED 0.71
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4[nH]ccc4c2)CCC3)nc1
InChIKey: QHMHAHQOXJQUDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.37, ALogP 4.04, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCC5)c4c2)CCC3)nc1
InChIKey: MRWVGMSSTRXBOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 412.54, ALogP 4.39, HBA 6, HBD 0, PSA 51.77, QED 0.47
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)c(NS(C)(=O)=O)cc21
InChIKey: FUNFIWMUTFWLPO-GTNSWQLSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.37, ALogP 3.65, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)O)c(NS(C)(=O)=O)cc21
InChIKey: TZMILLWOFHAFNQ-GTNSWQLSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 443.35, ALogP 4.25, HBA 4, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CCNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YRDLWMVIQTZWJX-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.53, ALogP 2.52, HBA 5, HBD 2, PSA 106.33, QED 0.78
Compound (SMILES): CN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: HKSQZWVTISLPTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 167.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.41, ALogP 3.34, HBA 3, HBD 2, PSA 40.29, QED 0.7
Compound (SMILES): c1ccc2c(c1)NCC(CNCCc1c[nH]c3ccccc13)O2
InChIKey: QUYCUSPRDZCQJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 307.4, ALogP 3.17, HBA 3, HBD 3, PSA 49.08, QED 0.63
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4[nH]cnc4c2)CCC3)nc1
InChIKey: SVBDCIYLLHNPPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.35, ALogP 3.43, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ILFSNGOAWMXLEY-ZYXYXVSESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 397.49, ALogP 2.93, HBA 4, HBD 1, PSA 68.33, QED 0.81
Compound (SMILES): C1=C2CN3CC[C@]45c6ccccc6N6[C@@H]7OCC=C8CN9CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35)[C@H]%10[C@H]7[C@H]8C[C@H]9%11
InChIKey: CIRUUTNLDXXBKU-HCKBHOMASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 584.76, ALogP 4.27, HBA 6, HBD 0, PSA 31.42, QED 0.43
Compound (SMILES): CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2
InChIKey: PUDDOANNCQNPJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in hepes buffer
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 372.52, ALogP 4.13, HBA 4, HBD 0, PSA 16.34, QED 0.47
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CC2CNc3ccccc3O2)C1
InChIKey: VSXPSCOXEGOPID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.45, ALogP 4.13, HBA 3, HBD 2, PSA 40.29, QED 0.75
Compound (SMILES): CCCN1CC(CN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)Oc2c(OC)cccc21
InChIKey: KBGIAHKLLKPEIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 435.54, ALogP 5.08, HBA 4, HBD 1, PSA 40.73, QED 0.59
Compound (SMILES): Cc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DISANSFBBVESSS-XUZVUQJVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.46, ALogP 2.36, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2.[I-].[I-]
InChIKey: YUIBGCSVGUWIHQ-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in hepes buffer
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.59, ALogP 4.42, HBA 2, HBD 0, PSA 9.86, QED 0.39
Compound (SMILES): CCN(CC)c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2ncnc2n1
InChIKey: QZYYANMOAVILCF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using 10 uM ATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 361.43, ALogP 1.36, HBA 8, HBD 2, PSA 118.51, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: LVRKQJAEQWVSCM-HAQNSBGRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 402.48, ALogP 1.2, HBA 9, HBD 4, PSA 153.32, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: AALKGMAUAAHNQK-HDJSIYSDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using 10 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.54, ALogP 1.8, HBA 9, HBD 3, PSA 130.54, QED 0.54
Compound (SMILES): C=Cc1cc(O)cc2c1-c1ccc(O)c(C)c1CC2
InChIKey: GEXAPRXWKRZPCK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 252.31, ALogP 3.81, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1
InChIKey: GLWXMYOBTQMICW-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.49, ALogP 4.22, HBA 5, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1
InChIKey: GLWXMYOBTQMICW-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 433.49, ALogP 4.22, HBA 5, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCCC1
InChIKey: IHBAVXVTGLANPI-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 170.26, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1
InChIKey: YZIQMIAREGGHFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 360.42, ALogP 3.86, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)F)cc2)o1
InChIKey: DGNUQLFQESEHEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.38, ALogP 4.12, HBA 9, HBD 2, PSA 102.92, QED 0.45
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(C(F)(F)F)cc2)o1
InChIKey: OJYUHOMVZDAJEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.38, ALogP 4.24, HBA 8, HBD 2, PSA 93.69, QED 0.49
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)OC)cc21
InChIKey: DACQOKGPDFDFGY-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.27, ALogP 4.97, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(C(=O)O)c21
InChIKey: JAPHVUWBEYMUCG-ZBEGNZNMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.25, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): COc1ccc(NC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: AGKAVQUKOATYJW-AVRDEDQJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 411.55, ALogP 3.76, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(=O)O)cc21
InChIKey: UPTXQSAYNARODX-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 364.27, ALogP 4.81, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C[S+](C)[O-])cc21
InChIKey: MLTWEZLEOAHOAA-SMWAQBJTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.36, ALogP 5.06, HBA 2, HBD 1, PSA 35.09, QED 0.75
Compound (SMILES): Cc1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)c(F)c1
InChIKey: UBOJVWAIWFGKDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.4, ALogP 3.67, HBA 8, HBD 2, PSA 93.69, QED 0.53
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(NCc2ccc3c(c2)OCO3)o1
InChIKey: UQKIMTZGDDFLIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.42, ALogP 2.82, HBA 10, HBD 2, PSA 112.15, QED 0.48
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-YVEFUNNKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-SJKOYZFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: KHYNGGVKOMNOKG-JWQCQUIFSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Binding affinity to Nav1.8 sodium channel
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 589.64, ALogP 4.59, HBA 5, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: XJTLHCNJZZEQCS-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.49, ALogP 1.28, HBA 7, HBD 2, PSA 132.11, QED 0.83
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC
InChIKey: IMYVCWQAHSYYOO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): COc1c(C)cc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1C
InChIKey: YHDGNBGQARWTQO-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.57, ALogP 3.99, HBA 4, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): CC(=O)N1CCCC(C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1
InChIKey: GLWXMYOBTQMICW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.49, ALogP 4.22, HBA 5, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): COc1cc(C)c(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)c(C)c1
InChIKey: RNVBYSSYXDLACM-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.57, ALogP 3.99, HBA 4, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: OSQNMWDGHFIAOM-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in Na,K,Pi buffer
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.66, ALogP 5.53, HBA 2, HBD 0, PSA 9.86, QED 0.22
Compound (SMILES): CCN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: XKYLLYRSYNHDDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.44, ALogP 3.73, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOC1
InChIKey: DGTWHZKHMUDXOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.41, ALogP 4, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): Fc1ccc2[nH]cc(CCNCC3CNc4ccccc4O3)c2c1
InChIKey: KLDBYHMHFQMIME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity assessed by stimulation of [35S]GTP-gamma-S binding in CHO cells expressing 5HT1A receptor
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 325.39, ALogP 3.31, HBA 3, HBD 3, PSA 49.08, QED 0.63
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)C(C)C)c1
InChIKey: AXSZFOREIDXXLX-WUFINQPMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.69, ALogP 5.5, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(O)ccc12
InChIKey: JLALBSSBYZKONR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta in presence of serum
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CO)CN2CCc3cc(F)ccc32)c1
InChIKey: MVXHEBDPHVJIEJ-RSXGOPAZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 511.64, ALogP 3.83, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCO)CN2CCc3cc(F)ccc32)c1
InChIKey: JOSXXJCFANMWHS-BDYUSTAISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 525.67, ALogP 4.22, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)[C@@H](C)O)c1
InChIKey: WDFFUHXXXVWAOH-JAMKYWPSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.67, ALogP 4.22, HBA 5, HBD 3, PSA 90.9, QED 0.41