lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ODWGEFARDASKGE-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes incubated for 30 mins
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 439.62, ALogP 5.5, HBA 5, HBD 2, PSA 62.05, QED 0.47
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CC#N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GLVPPVKRJRPLAK-IWNUDGPCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.58, ALogP 5.56, HBA 4, HBD 2, PSA 73.48, QED 0.66
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CN=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: JGIIYHSPDBHDIX-MGLSJTDTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 453.65, ALogP 5.75, HBA 5, HBD 2, PSA 62.05, QED 0.45
Compound (SMILES): O=C1NCCc2ccc(Cl)cc21
InChIKey: NMZRTRAYSHQMPR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 181.62, ALogP 1.63, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-n2nnnc2SC2=CS(=O)(=O)c3ccccc32)cc1
InChIKey: GNIXBCJHUYMUPB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.41, ALogP 2.24, HBA 8, HBD 1, PSA 115.04, QED 0.73
Compound (SMILES): O=S1(=O)C=C(Sc2nnnn2-c2ccccc2)c2ccccc21
InChIKey: SZCHWICZALHFML-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.41, ALogP 2.54, HBA 7, HBD 0, PSA 77.74, QED 0.73
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
InChIKey: NTKJKVXLFSXSDV-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.39, ALogP 3.01, HBA 7, HBD 0, PSA 85.95, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1ncnc2[nH]cnc12
InChIKey: BICNRUFKCWJSQG-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 410.24, ALogP 3.18, HBA 9, HBD 1, PSA 123.38, QED 0.31
Compound (SMILES): O=[N+]([O-])c1c(Sc2nnnn2-c2ccccc2)cc(Cl)c2nonc12
InChIKey: GZMWQFSMHXLJCP-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 375.76, ALogP 2.91, HBA 10, HBD 0, PSA 125.66, QED 0.39
Compound (SMILES): CNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1.[Cl-]
InChIKey: CIUSRIOTKZDKMS-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 268.37, ALogP 3.13, HBA 3, HBD 1, PSA 28.8, QED 0.74
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1
InChIKey: RRTRYLVVJXCDTO-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.28, ALogP 3.63, HBA 7, HBD 1, PSA 96.53, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(SC3CC(=O)N(c4ccc(Cl)cc4)C3=O)[nH]2)cc1
InChIKey: RXNZZGHMDZMJRB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.87, ALogP 3.56, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1
InChIKey: XRYMPEYWZQAWLC-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 364.43, ALogP 3, HBA 6, HBD 0, PSA 68.09, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: PERAWXIKWPTRLN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.69, ALogP 4.76, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
InChIKey: SKDRHRAYBYQVNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM paclitaxel-mediated cytotoxicity after 4 days by CellTiter-Glo assay
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.58, ALogP 3.75, HBA 8, HBD 0, PSA 64.43, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1
InChIKey: MNFZZNNFORDXSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH (unknown origin)
Measurement: IC50 < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 177.25, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc(OC)c1OC
InChIKey: QMBDDIDQNMQRSU-BKUYFWCQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate measured for 20 mins by Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 439.51, ALogP 4.19, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1N
InChIKey: HNWIOZGMMTUVKP-LSYYVWMOSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Mus musculus
UniProt: P25085
Assay: Inhibition of IRAP in mouse BMDC assessed as blockade of cross-presentation by measuring IL-2 level incubated for 1 day followed by compound wash out and incubated for 6 hrs with yeast cells expressing surface ovalbumin measured 20 hrs post CD8+ T cell-induction by sandwich ELISA method
Measurement: ED50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 541.65, ALogP 4.29, HBA 6, HBD 5, PSA 152.33, QED 0.13
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1N
InChIKey: RXZHGXBRKJGXMY-PXNSSMCTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.52, ALogP 1.94, HBA 7, HBD 5, PSA 156.77, QED 0.28
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): COc1ccc(-n2c(COCCOCCOCCOCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1.O=C(O)C(F)(F)F
InChIKey: JTNYSPANLLRVDI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to V2R (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1052.51
Compound (SMILES): Cc1ccn(Cc2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)cc2C)n1
InChIKey: RLNNQZWVQCKXKC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Competitive binding to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells incubated for 1 hr at RT followed by 4 hrs at 4 degC by TR-FRET assay in presence of 2-(5-(3-(1-(5-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-4-(6-methoxypyridinium-3-yl)-4H-1,2,4-triazol-3-yl)-15-oxo-2,5,8,11-tetraoxa-14-azaoctadecan-18-yl)-1-ethyl-3-methyl-5-sulfoindolin-2-ylidene)penta-1,3-dienyl)-1-ethyl-3,3-dimethyl-3H-indolium-6-sulfonate 2,2,2-trifluoroacetate
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 412.5, ALogP 4.19, HBA 6, HBD 1, PSA 67.98, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: AZZXDJUUKNGRAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-FRET assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 523.48, ALogP 4.75, HBA 6, HBD 1, PSA 89.02, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3cccc(C)c32)cc1
InChIKey: LQCRQEJXMNDRFQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V2 receptor transfected in CHO cell membranes
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 416.55, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(C)c3cccc(C)c32)cc1
InChIKey: GCZOEWZYLOZOQU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V2 receptor transfected in CHO cell membranes
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 413.52, ALogP 5.04, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KZRRJUCUDUDDFB-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.59, ALogP -0.6, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCCN4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: APKBJUYYYJBSCQ-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.61, ALogP -0.21, HBA 12, HBD 5, PSA 166.92, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(Cc5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KOEBHQWXJSXWRR-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.61, ALogP -0.61, HBA 12, HBD 5, PSA 166.92, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(CCc5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GLQXBKNCFOACJO-UGCAPWQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP -0.56, HBA 12, HBD 5, PSA 166.92, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(F)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: UUSVRSTYDYSXBA-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1874 nM (pChEMBL 5.730000019073486)
Descriptors: MW 529.58, ALogP -0.46, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Cl)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: PZLZIKJDRCOOML-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 546.03, ALogP 0.05, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Br)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: XOSDFDDQMHOETR-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 590.48, ALogP 0.16, HBA 12, HBD 5, PSA 166.92, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(I)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: IKLBWPAQQVFTEQ-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 3382 nM (pChEMBL 5.46999979019165)
Descriptors: MW 637.48, ALogP 0, HBA 12, HBD 5, PSA 166.92, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: RKLFDOIAXZNEOW-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 2034 nM (pChEMBL 5.690000057220459)
Descriptors: MW 579.58, ALogP 0.42, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: LSZORRNSFRRABA-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 556.58, ALogP -0.69, HBA 14, HBD 5, PSA 210.06, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(C)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: SAHDAZUFESIDFC-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 2655 nM (pChEMBL 5.579999923706055)
Descriptors: MW 525.61, ALogP -0.29, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(OC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MVIMKMKGSXJLAG-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 2052 nM (pChEMBL 5.690000057220459)
Descriptors: MW 541.61, ALogP -0.59, HBA 13, HBD 5, PSA 176.15, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(OCCOC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: UFKWKIGRCPIVAD-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 585.67, ALogP -0.58, HBA 14, HBD 5, PSA 185.38, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(C(=O)O)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FMQNJPHYANXUNL-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 5833 nM (pChEMBL 5.230000019073486)
Descriptors: MW 555.6, ALogP -0.9, HBA 13, HBD 6, PSA 204.22, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(CC(=O)O)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KTNUWYYHFXCLOM-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 5884 nM (pChEMBL 5.230000019073486)
Descriptors: MW 569.62, ALogP -0.97, HBA 13, HBD 6, PSA 204.22, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cccc(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HROCURHVTSOKAN-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 546.03, ALogP 0.05, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cccc(C(=O)O)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: YTZMYAPRHFADAK-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP -0.9, HBA 13, HBD 6, PSA 204.22, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: WASZKNXEGGPPSK-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 529.58, ALogP -0.46, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5Cl)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: JWKSLRKCKNJUQV-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 546.03, ALogP 0.05, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5C(F)(F)F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: XXPCRZFQXJAQCO-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 3425 nM (pChEMBL 5.460000038146973)
Descriptors: MW 579.58, ALogP 0.42, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5OC)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OUHCEJLDHLLTDI-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 541.61, ALogP -0.59, HBA 13, HBD 5, PSA 176.15, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(F)c(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OLGILINEDFSECC-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 564.02, ALogP 0.19, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Cl)c(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: CBDPEPRMHBCTEB-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 580.48, ALogP 0.7, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cc(Cl)cc(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: DJUDKDQJDINBSJ-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1003 nM (pChEMBL 6)
Descriptors: MW 580.48, ALogP 0.7, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cccc(F)c5F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: RYJFGYAMEOEOBG-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 547.57, ALogP -0.32, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Cl)cc5F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: JJWGGTHCGBCFBM-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 564.02, ALogP 0.19, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(CC(=O)O)cc5Br)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OXDQFSDLOJUORN-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 3481 nM (pChEMBL 5.460000038146973)
Descriptors: MW 648.52, ALogP -0.21, HBA 13, HBD 6, PSA 204.22, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: VOMVVKGMVNIXGH-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.52, ALogP -0.51, HBA 11, HBD 4, PSA 154.89, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(F)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: QZSNGWNKFCNGLP-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.51, ALogP -0.37, HBA 11, HBD 4, PSA 154.89, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: LVFIZODFBSVCOC-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.54, ALogP -0.5, HBA 12, HBD 4, PSA 164.12, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCCOC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: DHSVSNGIGFVEQT-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 542.6, ALogP -0.48, HBA 13, HBD 4, PSA 173.35, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccccc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: BMVQYTBZDSZAEL-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 574.64, ALogP 1.07, HBA 12, HBD 4, PSA 164.12, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccc(Cl)cc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MUNVDVWWEQGHID-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 609.09, ALogP 1.72, HBA 12, HBD 4, PSA 164.12, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccc(F)cc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GESPVKNCXDLKEW-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 592.63, ALogP 1.21, HBA 12, HBD 4, PSA 164.12, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccc(C(F)(F)F)cc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FKJZJHHCFXKNFO-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 642.64, ALogP 2.09, HBA 12, HBD 4, PSA 164.12, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccncc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KRSDSGUJIIYWTO-NBCVKUGOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 575.63, ALogP 0.46, HBA 13, HBD 4, PSA 177.01, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCCCc6ccccc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GDLSEFIWYFWPFI-YRIIQKNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 602.7, ALogP 1.5, HBA 12, HBD 4, PSA 164.12, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCC(=O)OCC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GATMPFQLRGDCAR-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 570.61, ALogP -0.57, HBA 14, HBD 4, PSA 190.42, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TVQFYGIEBVVYRN-PVMFBFNOSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 4073.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: PSKZZUOZPPWVKB-RAKALRFTSA-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 by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4087.93
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TYMNDVNXGLWNPZ-XXWVQHFSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by patchXpress 700A electrophysiology method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 3997.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc4cccc5ccccc45)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JYYKEMPXQHPLKT-PLOILZSBSA-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 inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 4139.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MOGUMJAJYFSRJV-UYPBEPAQSA-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 inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 4128.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: PAQMLZRPUJXEKV-AZNJJWNESA-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 inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4101.91
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5-HT4R membrane in Tris buffer assessed as inhibitory constant measured after 60 mins by filter binding method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JKTHEHVHKZOFOB-FXKQBWBBSA-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 inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4101.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MHCFCBKACKZMRG-HTFUMWKFSA-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 inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4074.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SZPHIGTVCQCUOM-NZPOSQPQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1515.79
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: GDFJHAWHVPWSSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 24.37 nM (pChEMBL 7.610000133514404)
Descriptors: MW 561.13, ALogP 5.68, HBA 7, HBD 1, PSA 70.84, QED 0.21
Compound (SMILES): Cc1c(C)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2oc1=O
InChIKey: QXXGDBDNPIPTRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 16.11 nM (pChEMBL 7.789999961853027)
Descriptors: MW 540.71, ALogP 5.34, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: LMQDMZSFVLWHRX-CFQBONLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1621.91
Compound (SMILES): CCOc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C
InChIKey: KOCVKGYKBLJEPK-LYBHJNIJSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-labeled BIM SAHB from recombinant BAX (unknown origin) measured for 20 mins by competitive fluorescence polarization assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.48, ALogP 4.4, HBA 7, HBD 1, PSA 79.18, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
InChIKey: IIDTUADQWHMXCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cells assessed as phosphorylation of ERK
Measurement: IC50 < 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 413.83, ALogP 3.88, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNIAWGCBQVLINM-XQKZEKTMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha-2A receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 221.27, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ODWGEFARDASKGE-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes incubated for 60 mins
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 439.62, ALogP 5.5, HBA 5, HBD 2, PSA 62.05, QED 0.47
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
InChIKey: NTKJKVXLFSXSDV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 343.39, ALogP 3.01, HBA 7, HBD 0, PSA 85.95, QED 0.72
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1B (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIG3
Assay: Inhibition of recombinant mouse LSD2 expressed in Escherichia coli using histone H3 peptide dimethylated at Lys4 as substrate by peroxidase-coupled assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
InChIKey: SKDRHRAYBYQVNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.58, ALogP 3.75, HBA 8, HBD 0, PSA 64.43, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1
InChIKey: MNFZZNNFORDXSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A1 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 177.25, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc(OC)c1OC
InChIKey: QMBDDIDQNMQRSU-BKUYFWCQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.51, ALogP 4.19, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: AZZXDJUUKNGRAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity against pSG5-Gal4-tagged human PPAR-beta/delta ligand binding domain expressed in COS1 cells assessed as inhibition of GW501516-induced receptor activation incubated for 19 hrs by pGL3-5XUAS-SV40 luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 523.48, ALogP 4.75, HBA 6, HBD 1, PSA 89.02, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3cccc(C)c32)cc1
InChIKey: LQCRQEJXMNDRFQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V2 receptor transfected in CHO cell membranes
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.55, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.6