lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1
InChIKey: QACJXCXADOJAAW-UNOMPAQXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.39, ALogP 4.16, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: MQVJEGMQKVDJJK-ZSOIEALJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1)C2=O
InChIKey: OBFHLDQDSGMVTH-MOSHPQCFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.42, ALogP 3.64, HBA 5, HBD 0, PSA 48, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1
InChIKey: LNLRZAXYLVIPKL-SXGWCWSVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 282.3, ALogP 3.32, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: YWHGWLVJNDHIIG-JCMHNJIXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)cc(OC)c1OC
InChIKey: YDCOHZVNWJNAOQ-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.48, ALogP 3.8, HBA 7, HBD 0, PSA 66.46, QED 0.6
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc(OC)c1OC
InChIKey: QMBDDIDQNMQRSU-BKUYFWCQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.51, ALogP 4.19, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)c(Cl)c1)C2=O
InChIKey: HQJYIGWZKZCCJR-HMAPJEAMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.9, ALogP 4.83, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AGXGPEHLCQUKNN-IZEXYCQBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 591.67, ALogP 4.05, HBA 7, HBD 6, PSA 172.56, QED 0.1
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QHWIGVDBCGDSQD-URXFXBBRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.54, ALogP 2.39, HBA 6, HBD 7, PSA 183.56, QED 0.17
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1NC(=O)[C@@H](N)CCc1ccc(OCc2ccccc2)cc1
InChIKey: IUVPNCMZJKEEOP-VQIIKMDRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 695.82, ALogP 6.31, HBA 7, HBD 5, PSA 161.56, QED 0.06
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1NC(=O)[C@@H](N)CCc1ccc(O)cc1
InChIKey: LNNUPVVINPNLMQ-DHLKQENFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 515.57, ALogP 2.78, HBA 6, HBD 7, PSA 183.56, QED 0.16
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)ccc1N
InChIKey: WZXNZGDLXXYLLF-UNMCSNQZSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.57, ALogP 3.22, HBA 6, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc1N
InChIKey: VKHXQOHDIBXTKK-ICSRJNTNSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.52, ALogP 1.94, HBA 7, HBD 5, PSA 156.77, QED 0.28
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: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
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)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N
InChIKey: LWRHRPQZYICICQ-RXVVDRJESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 451.53, ALogP 2.63, HBA 5, HBD 6, PSA 163.33, QED 0.26
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)ccc1N
InChIKey: OCOUSVQGBSKEJG-GJZGRUSLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 435.53, ALogP 0.26, HBA 7, HBD 7, PSA 198.44, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1
InChIKey: JECKMXQKZJERLG-HKUYNNGSSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 485.55, ALogP 0.02, HBA 8, HBD 8, PSA 218.67, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N
InChIKey: APTWADNFJQRAKY-PXNSSMCTSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 494.56, ALogP 0.7, HBA 6, HBD 9, PSA 225.23, QED 0.08
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: OTQCWZVXWLSOOK-AWEZNQCLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 327.38, ALogP 1.95, HBA 5, HBD 3, PSA 107.44, QED 0.56
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1N
InChIKey: QKWGWGPPWPQNFZ-INIZCTEOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.76, HBA 4, HBD 5, PSA 134.23, QED 0.45
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: DQFIKNVMSSYTLN-URXFXBBRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.56, ALogP 2.39, HBA 7, HBD 5, PSA 156.77, QED 0.22
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H](N)CCc1ccccc1
InChIKey: LIGNPLHIVYWXSV-IUDBTDONSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 589.7, ALogP 4.73, HBA 6, HBD 5, PSA 152.33, QED 0.1
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
InChIKey: RGOOEDGHYNFQAW-PXNSSMCTSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 483.57, ALogP 0.7, HBA 7, HBD 7, PSA 198.44, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c(N)c1
InChIKey: MMHWDEYTWTZRBI-GMAHTHKFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 492.53, ALogP 1.7, HBA 8, HBD 6, PSA 177, QED 0.19
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: SGWORNLMMGXAHF-LFGICVIVSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 681.79, ALogP 5.92, HBA 7, HBD 5, PSA 161.56, QED 0.07
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FTZXABLXAQZRNN-URXFXBBRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 501.54, ALogP 2.39, HBA 6, HBD 7, PSA 183.56, QED 0.17
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c(N)c1
InChIKey: CDXWFSXTZJQYJL-ICSRJNTNSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 457.53, ALogP 0.88, HBA 8, HBD 6, PSA 182.79, QED 0.16
Compound (SMILES): Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1NC(=O)[C@@H](N)CCc1ccc(O)cc1
InChIKey: QFIZLFVZFOTXHE-OFVILXPXSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 515.57, ALogP 2.78, HBA 6, HBD 7, PSA 183.56, QED 0.16
Compound (SMILES): CC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N
InChIKey: RXOGKCBIUZQTIE-LSYYVWMOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 541.65, ALogP 4.15, HBA 6, HBD 5, PSA 152.33, QED 0.14
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)cc1N
InChIKey: MCENDTVOICFENC-UGKGYDQZSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.57, ALogP 3.22, HBA 6, HBD 4, PSA 136.54, QED 0.3
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: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 442.52, ALogP 1.94, HBA 7, HBD 5, PSA 156.77, QED 0.28
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N
InChIKey: LCOBAHRSJLHENC-CUBQBAPOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
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](Cc2c[nH]c3ccccc23)C(=O)O)cc1N
InChIKey: RJNOYRJGLPNURI-UWJYYQICSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.53, ALogP 2.63, HBA 5, HBD 6, PSA 163.33, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NC(=O)[C@@H](N)CCCNC(=N)N)c(N)c1
InChIKey: RQXULMRCYOSEPW-LPHOPBHVSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 485.55, ALogP 0.02, HBA 8, HBD 8, PSA 218.67, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1N
InChIKey: VAPOMUBVLCEHNL-JXFKEZNVSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 494.56, ALogP 0.7, HBA 6, HBD 9, PSA 225.23, QED 0.08
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: YCALTQJLVUQEBX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1054.54
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)N(CC(=O)N/N=C3\C(=O)Nc4ccccc43)c3ccc(Cl)cc3)cc2)c2cc(S(=O)(=O)O)ccc21
InChIKey: RUGNSUYHOPZRDG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1207.85
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1052.51
Compound (SMILES): COc1ccc(-n2c(COCCOCCOCCOCCOCCOCCOCCOCCNC(=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: NPQDXUKOQJVLPC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to V1bR (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1228.72
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCc2nnc(N3CC(Oc4ccc(F)cc4Cl)C3)n2-c2ccc(OC)nc2)c2cc(S(=O)(=O)O)ccc21.O=C(O)C(F)(F)F
InChIKey: WMENXKNSXWKSJQ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to V1bR (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1205.83
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2nnc(N3CC(Oc4ccc(F)cc4Cl)C3)n2-c2ccc(OC)nc2)c2cc(S(=O)(=O)O)ccc21.O=C(O)C(F)(F)F
InChIKey: KWOCUTIWTQBGBC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to V1bR (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1382.04
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: Binding affinity to OTR (unknown origin)
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 412.5, ALogP 4.19, HBA 6, HBD 1, PSA 67.98, QED 0.55
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)C(N)C3(CCCCC3)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: CVQYJHSCVXQXNX-MUYFKQMKSA-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 5-(3-(22-(3-carboxy-4-(3-oxo-3H-xanthen-9-yl)phenyl)-15,22-dioxo-2,5,8,11-tetraoxa-14,21-diazadocosyl)-5-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-4H-1,2,4-triazol-4-yl)-2-methoxypyridinium 2,2,2-trifluoroacetate
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1203.46
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 1 hr by TR-FRET assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
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 V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V1a receptor transfected in CHO cell membranes
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 416.55, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[S@@+]([O-])c3ccccc32)cc1
InChIKey: WRHPPQZOFSXDOM-SSEXGKCCSA-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 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.52, ALogP 4.41, HBA 3, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(C)c3cccc(C)c32)cc1
InChIKey: GCZOEWZYLOZOQU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V1a receptor transfected in CHO cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 842 nM (pChEMBL 6.079999923706055)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 1763 nM (pChEMBL 5.75)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 11.87 nM (pChEMBL 7.929999828338623)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 10.16 nM (pChEMBL 7.989999771118164)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 4.89 nM (pChEMBL 8.3100004196167)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 432 nM (pChEMBL 6.369999885559082)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 570.61, ALogP -0.57, HBA 14, HBD 4, PSA 190.42, QED 0.24
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1.Cl
InChIKey: SHNUYJZAJHWURD-FERBBOLQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin)
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1Cc1ccccc1
InChIKey: MJFFSDYJUCUECB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.56, ALogP 5.66, HBA 3, HBD 0, PSA 34.47, QED 0.42
Compound (SMILES): O=C(c1c[nH]c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12
InChIKey: FPWHCHLKTSMBLA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62463
Assay: Displacement of [3H]-vasopressin from mouse vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
Measurement: Ki = 1012 nM (pChEMBL 6)
Descriptors: MW 366.85, ALogP 4.48, HBA 2, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21
InChIKey: QZXVLRCMAHJVIP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 437.97, ALogP 4.52, HBA 4, HBD 0, PSA 37.71, QED 0.6
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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](CC(=O)O)NC(=O)[C@H](C)N)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]([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: ALXNGRHSAMRCND-ODAYEPHESA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 4144.98
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](C)N)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]([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: BETFEHHPEATPLJ-KBJZMBIFSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 4029.89