lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1C1CC1
InChIKey: PUVUQMBSXQATIU-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.33, ALogP 4.63, HBA 5, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21
InChIKey: XMXPDOACJPQJLR-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Displacement of [3H]dapagliflozin from human SGLT2 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.8, ALogP 5.36, HBA 5, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: SQEQQCICFNBUOP-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Displacement of [3H]dapagliflozin from human SGLT2 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.77, ALogP 5.9, HBA 5, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): Nc1nc(-c2ccccc2)cc2nn(Cc3ccccc3)c(=O)n12
InChIKey: JBMVASQZBRFOLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 317.35, ALogP 2.19, HBA 6, HBD 1, PSA 78.21, QED 0.63
Compound (SMILES): Nc1nc(-c2cccc(CO)c2)cc2nn(Cc3ccccc3)c(=O)n12
InChIKey: TUANPXBMWINGNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.38, ALogP 1.68, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3nn(Cc4ccccc4)c(=O)n3c(N)n2)cc1
InChIKey: MDWZWIDQACTFCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.38, ALogP 2.2, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): Nc1nc(-c2cccnc2)cc2nn(Cc3ccccc3)c(=O)n12
InChIKey: IFBSMFNZLJHGQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.34, ALogP 1.58, HBA 7, HBD 1, PSA 91.1, QED 0.62
Compound (SMILES): Nc1nc2c(c3nn(Cc4ccccc4)c(=O)n13)CCc1ccccc1-2
InChIKey: MBZHGMHPRPGZGE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 343.39, ALogP 2.29, HBA 6, HBD 1, PSA 78.21, QED 0.61
Compound (SMILES): C=Cn1ncc2c1nc(N)n1c(=O)n(Cc3ccccc3)nc21
InChIKey: BIZORDZVDRMYCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 307.32, ALogP 0.97, HBA 8, HBD 1, PSA 96.03, QED 0.61
Compound (SMILES): C=Cn1ncc2c1nc(N)n1c(=O)n(Cc3cccc(Cl)c3)nc21
InChIKey: USHVKANYNPAMEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 341.76, ALogP 1.63, HBA 8, HBD 1, PSA 96.03, QED 0.61
Compound (SMILES): CN(C)CCn1ncc2c1nc(N)n1c(=O)n(Cc3ccccc3)nc21
InChIKey: ZTCPCFPNHRIZTE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 352.4, ALogP 0.43, HBA 9, HBD 1, PSA 99.27, QED 0.56
Compound (SMILES): CN(C)CCn1ncc2c1nc(N)n1c(=O)n(Cc3cccc(Cl)c3)nc21
InChIKey: UFERNMHJXPYDCW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.85, ALogP 1.09, HBA 9, HBD 1, PSA 99.27, QED 0.55
Compound (SMILES): Nc1nc2c(cnn2CCN2CCOCC2)c2nn(Cc3ccccc3)c(=O)n12
InChIKey: BQXCAYACVWKTIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.44, ALogP 0.2, HBA 10, HBD 1, PSA 108.5, QED 0.52
Compound (SMILES): Nc1nc2c(cnn2CCN2CCOCC2)c2nn(Cc3cccc(Cl)c3)c(=O)n12
InChIKey: DTONIABUVXDYLV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.88, ALogP 0.86, HBA 10, HBD 1, PSA 108.5, QED 0.5
Compound (SMILES): CN(c1ccccc1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: SPIWOLIEUWRHGI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 446.56, ALogP 3.66, HBA 8, HBD 1, PSA 65.99, QED 0.62
Compound (SMILES): Cc1ccccc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: VPZJPWYTYAAMDI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.58, ALogP 3.97, HBA 8, HBD 1, PSA 65.99, QED 0.59
Compound (SMILES): Cc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: GHGWDSZSHZNVLE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.58, ALogP 3.97, HBA 8, HBD 1, PSA 65.99, QED 0.59
Compound (SMILES): CN(c1cccc(Cl)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: HLXNWJIVTARMJY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481, ALogP 4.31, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: KMKFPXBYIRFWKQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.58, ALogP 3.67, HBA 9, HBD 1, PSA 75.22, QED 0.55
Compound (SMILES): Cc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: IAVMNGJNMUJPOX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 474.61, ALogP 4.28, HBA 8, HBD 1, PSA 65.99, QED 0.57
Compound (SMILES): COc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: RIXPLQXGEZCOTA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.61, ALogP 3.98, HBA 9, HBD 1, PSA 75.22, QED 0.53
Compound (SMILES): CN(c1cccc(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: LWLYTBIEINCWJQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 476.58, ALogP 3.15, HBA 9, HBD 2, PSA 86.22, QED 0.53
Compound (SMILES): COc1cc(CO)cc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: LGYDLRSRBICQTP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.61, ALogP 3.16, HBA 10, HBD 2, PSA 95.45, QED 0.47
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BUHNODQEWUMKMH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.61, ALogP 3.46, HBA 9, HBD 2, PSA 86.22, QED 0.52
Compound (SMILES): CN(c1ccc(Cl)c(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: PPAUQWVFTKFTKY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.03, ALogP 3.81, HBA 9, HBD 2, PSA 86.22, QED 0.49
Compound (SMILES): Cc1ccc(C(C)O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BGDBURMJOLMENX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.64, ALogP 4.02, HBA 9, HBD 2, PSA 86.22, QED 0.5
Compound (SMILES): COc1ccnc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: DNEDXZCYNMEXKI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1
InChIKey: FWWFUGDJLTVEBU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): COc1cncc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: DLGLTPBGHQDZCX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCC3)cc(N3CCOCC3)c2)n1
InChIKey: AVAKJOKXFVECHP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.61, ALogP 4.23, HBA 8, HBD 2, PSA 76.99, QED 0.53
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCCC3)cc(N3CCOCC3)c2)n1
InChIKey: FMDRTNXPTYKXSY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.64, ALogP 4.62, HBA 8, HBD 2, PSA 76.99, QED 0.5
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: YBAPRJNUZFLUMB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 504.64, ALogP 3.85, HBA 9, HBD 2, PSA 86.22, QED 0.5
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(C)CC3)c2)n1
InChIKey: KRHCFMCQXRZKHH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503.65, ALogP 3.38, HBA 9, HBD 2, PSA 80.23, QED 0.5
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(O)CC3)c2)n1
InChIKey: CNOHNKNCBNUFBT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 505.62, ALogP 3.14, HBA 10, HBD 3, PSA 100.46, QED 0.44
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(CN3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: JQTSMXRKIUPZQM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.64, ALogP 3.46, HBA 9, HBD 2, PSA 86.22, QED 0.48
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(C(=O)N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: GDSMXJSCOHGIGX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 518.62, ALogP 3.1, HBA 9, HBD 2, PSA 103.29, QED 0.49
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(OC3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: JZUWYLAIKXLYOR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.62, ALogP 4.18, HBA 9, HBD 2, PSA 92.21, QED 0.47
Compound (SMILES): COCCOc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1
InChIKey: KDAWFHLPLNJQER-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 479.58, ALogP 3.65, HBA 9, HBD 2, PSA 92.21, QED 0.42
Compound (SMILES): COc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1
InChIKey: WRFJDMAYWYYANT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 435.53, ALogP 3.63, HBA 8, HBD 2, PSA 82.98, QED 0.58
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1
InChIKey: IVWHSTCJCURGMH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.59, ALogP 3.03, HBA 9, HBD 2, PSA 107.89, QED 0.52
Compound (SMILES): CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C
InChIKey: KKSHELMUSUNFMM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.64, ALogP 3.85, HBA 9, HBD 2, PSA 86.22, QED 0.47
Compound (SMILES): Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)C(C)C
InChIKey: IIKUCLMTVMIFPY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.66, ALogP 4.24, HBA 9, HBD 2, PSA 86.22, QED 0.45
Compound (SMILES): COCCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C
InChIKey: HVLNVFOAUCUYQK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.66, ALogP 3.48, HBA 10, HBD 2, PSA 95.45, QED 0.4
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)c2)n1
InChIKey: ZQTYFBLUGOGFNG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.6, ALogP 2.86, HBA 10, HBD 2, PSA 99.11, QED 0.51
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)n1
InChIKey: YOYJOVLCPJZOQC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 492.58, ALogP 2.25, HBA 11, HBD 2, PSA 112, QED 0.51
Compound (SMILES): O=C1C=C(c2ccccc2)C(=O)c2ccccc21
InChIKey: CIDYIYSNDAJNGX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 234.25, ALogP 3.15, HBA 2, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): O=C1C=C(c2ccc(O)cc2)C(=O)c2ccccc21
InChIKey: UTGTVDAIRBBAPK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 250.25, ALogP 2.85, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C1C(c2ccccc2)=CC(=O)c2c(O)cccc21
InChIKey: LKPNTMRUGRFRCU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.25, ALogP 2.85, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C1C(c2ccc(O)cc2)=CC(=O)c2c(O)cccc21
InChIKey: AHEPGAVEXASANC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 16090 nM (pChEMBL 4.789999961853027)
Descriptors: MW 266.25, ALogP 2.56, HBA 4, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): COc1ccc(C2=CC(=O)c3c(OC)cccc3C2=O)cc1
InChIKey: QVAAUHZTXRUXBF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 3.17, HBA 4, HBD 0, PSA 52.6, QED 0.87
Compound (SMILES): O=C1C=C(c2ccccc2)C(=O)c2c(O)cccc21
InChIKey: JXLXHUTXJMZVGZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 250.25, ALogP 2.85, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): COc1cccc2c1C(=O)C(c1ccc(O)cc1)=CC2=O
InChIKey: SRURJJYDFSINQP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 280.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.92
Compound (SMILES): O=C1C=C(c2ccc(C(F)(F)F)cc2)C(=O)C=C1c1ccccc1
InChIKey: AYAFQQLEQMIVCQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 328.29, ALogP 4.32, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CCSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YJUVKKHOHPQYMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 347.47, ALogP 3.29, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): Cc1cc(C)n2nc(N(C)C)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: YBQJHPSFWWRXNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 330.41, ALogP 2.24, HBA 6, HBD 0, PSA 67.57, QED 0.74
Compound (SMILES): Cc1cc(C)n2nc(C)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: SIJFRULREICUCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.37, ALogP 2.49, HBA 5, HBD 0, PSA 64.33, QED 0.73
Compound (SMILES): Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: KMJQPKBOBYLTBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.4, ALogP 1.55, HBA 7, HBD 1, PSA 93.79, QED 0.75
Compound (SMILES): Cc1cc(C)n2nc(N(C)CCN(C)C)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: XRRDTBCXEAUXRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 387.51, ALogP 2.18, HBA 7, HBD 0, PSA 70.81, QED 0.65
Compound (SMILES): Cc1cc(C)n2nc(NCCCN(C)C)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: KRMWCCPAGOXKET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.51, ALogP 2.54, HBA 7, HBD 1, PSA 79.6, QED 0.63
Compound (SMILES): Cc1cc(C)n2nc(N3CCNCC3)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: AADWHZPNHCHIAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 371.47, ALogP 1.59, HBA 7, HBD 1, PSA 79.6, QED 0.75
Compound (SMILES): Cc1cc(C)n2nc(OCCN(C)C)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: VAZCJBLVIYLHOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.47, ALogP 2.12, HBA 7, HBD 0, PSA 76.8, QED 0.66
Compound (SMILES): Cc1cc(C)n2nc(NCCN(C)C)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: TWUVMZPWVMHWSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.48, ALogP 2.15, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): Cc1cc(C)n2nc([S+](C)[O-])c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: WRKUKFHEVGZXKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 349.44, ALogP 1.92, HBA 6, HBD 0, PSA 87.39, QED 0.67
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WPTTVJLTNAWYAO-KPOXMGGZSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of mouse GOAT expressed in HEK293FT cells co-expressing pre-proghrelin assessed as reduction in ghrelin octanoylation incubated for 24 hrs by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.7, ALogP 6.38, HBA 5, HBD 0, PSA 84.23, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2CCN2CCC3(CC2)OCCO3)c2nn(Cc3ccccc3)c(=O)n12
InChIKey: ZNEQWRFUQDBKGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 450.5, ALogP 0.71, HBA 11, HBD 1, PSA 117.73, QED 0.47
Compound (SMILES): Nc1nc2c(cnn2CCN2CCC3(CC2)OCCO3)c2nn(Cc3cccc(Cl)c3)c(=O)n12
InChIKey: CGQUAZYFEHXMIJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.95, ALogP 1.36, HBA 11, HBD 1, PSA 117.73, QED 0.45
Compound (SMILES): Nc1nc2c(cnn2CCN2CCC(N3CCOCC3)CC2)c2nn(Cc3ccccc3)c(=O)n12
InChIKey: JYBJCIIZOGMOTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.57, ALogP 0.67, HBA 11, HBD 1, PSA 111.74, QED 0.43
Compound (SMILES): Nc1nc2c(cnn2CCN2CCC(N3CCOCC3)CC2)c2nn(Cc3cccc(Cl)c3)c(=O)n12
InChIKey: AQAADVKIZKSESP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 512.02, ALogP 1.32, HBA 11, HBD 1, PSA 111.74, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(CCn2ncc3c2nc(N)n2c(=O)n(Cc4ccccc4)nc32)CC1
InChIKey: XJISZQTTWGNHHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.55, ALogP -0.55, HBA 11, HBD 1, PSA 136.65, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCN(CCn2ncc3c2nc(N)n2c(=O)n(Cc4cccc(Cl)c4)nc32)CC1
InChIKey: YCDOAMXFXYCJKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 505.99, ALogP 0.1, HBA 11, HBD 1, PSA 136.65, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCn2ncc3c2nc(N)n2c(=O)n(Cc4ccccc4)nc32)CC1
InChIKey: XKFSPFGYIJWVGW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 493.57, ALogP 1.42, HBA 11, HBD 1, PSA 128.81, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCn2ncc3c2nc(N)n2c(=O)n(Cc4cccc(Cl)c4)nc32)CC1
InChIKey: YEHUETWOVOATHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 528.02, ALogP 2.08, HBA 11, HBD 1, PSA 128.81, QED 0.42
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nn(Cc3ccccc3)c(=O)n12
InChIKey: NGAGKHMVDBTQFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 505.53, ALogP 1.97, HBA 10, HBD 1, PSA 102.51, QED 0.38
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nn(Cc3cccc(Cl)c3)c(=O)n12
InChIKey: XTHPFNCCEPOFBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 539.98, ALogP 2.63, HBA 10, HBD 1, PSA 102.51, QED 0.35
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3c(=O)n(Cc5ccccc5)nc43)CC2)c(F)c1
InChIKey: PNGNBTDZXHEYMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 561.62, ALogP 1.86, HBA 12, HBD 1, PSA 120.97, QED 0.25
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3c(=O)n(Cc5cccc(Cl)c5)nc43)CC2)c(F)c1
InChIKey: NAVXNGGXZQKHPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 596.07, ALogP 2.51, HBA 12, HBD 1, PSA 120.97, QED 0.24
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3cnccn3)CC2)c2nn(Cc3ccccc3)c(=O)n12
InChIKey: LNPPTZZGGYMXNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 471.53, ALogP 0.48, HBA 12, HBD 1, PSA 128.29, QED 0.38
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3cnccn3)CC2)c2nn(Cc3cccc(Cl)c3)c(=O)n12
InChIKey: FTTCWIMLUNQMNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.97, ALogP 1.14, HBA 12, HBD 1, PSA 128.29, QED 0.36
Compound (SMILES): C=Cn1ncc2c1nc(N)n1c(=O)n(CC3CC3)nc21
InChIKey: PFPNYSANOVHQOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 271.28, ALogP 0.33, HBA 8, HBD 1, PSA 96.03, QED 0.74
Compound (SMILES): CN(C)CCn1ncc2c1nc(N)n1c(=O)n(CC3CC3)nc21
InChIKey: FRZJKAQFNVONSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 316.37, ALogP -0.21, HBA 9, HBD 1, PSA 99.27, QED 0.7
Compound (SMILES): Nc1nc2c(cnn2CCN2CCOCC2)c2nn(CC3CC3)c(=O)n12
InChIKey: LDBCGFYZIOGNJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 358.41, ALogP -0.43, HBA 10, HBD 1, PSA 108.5, QED 0.66
Compound (SMILES): CC(C)CC(=O)[O-].[Na+]
InChIKey: JJZAWYXASMCCLB-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 102.13, ALogP 1.12, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC(C)CCC(=O)[O-].[Na+]
InChIKey: ZTRIBXMDBFDMQW-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 116.16, ALogP 1.51, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CCCCC(CC)C(=O)[O-].[Na+]
InChIKey: VYPDUQYOLCLEGS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCCCC(C)C(=O)[O-].[Na+]
InChIKey: BNRLJJXPMKKGJR-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.6
Compound (SMILES): CCCCC(CC)CCC(=O)[O-].[Na+]
InChIKey: XAHJJBUJSMCHEA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 172.27, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCCCCC(CCCC)C(=O)[O-].[Na+]
InChIKey: RLNKVYQAJLLYGU-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 200.32, ALogP 3.85, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C([O-])c1ccc(F)cc1.[Na+]
InChIKey: BXUFZAPBZADONQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 140.11, ALogP 1.52, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C([O-])c1ccc(Cl)cc1.[Na+]
InChIKey: GHMWZRWCBLXYBX-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 156.57, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C([O-])c1ccc(Br)cc1.[Na+]
InChIKey: QPNJAGBCLTWDDS-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 201.02, ALogP 2.15, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O=C([O-])c1ccc(I)cc1.[Na+]
InChIKey: PGOQXVXZIXKUSU-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 248.02, ALogP 1.99, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C([O-])c1ccc([N+](=O)[O-])cc1.[Na+]
InChIKey: UFLMJULGUPSTCY-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 167.12, ALogP 1.29, HBA 3, HBD 1, PSA 80.44, QED 0.53
Compound (SMILES): O=C([O-])c1ccc(O)cc1.[Na+]
InChIKey: ZLVSYODPTJZFMK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): COc1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: AETSDHMVQHOYPB-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 152.15, ALogP 1.39, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: XETSAYZRDCRPJY-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): Nc1cccc(C(=O)[O-])c1.[Na+]
InChIKey: BQUBXHVVWRFWJX-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): N#Cc1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: IRJSMGRZPNBNRA-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 147.13, ALogP 1.26, HBA 2, HBD 1, PSA 61.09, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: QCTHGBUDZUJILN-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 201.16
Compound (SMILES): O=C([O-])c1ccc(CCl)cc1.[Na+]
InChIKey: QCEXPXOKQRNIPB-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 170.59, ALogP 2.12, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=O)[O-])cc1.[Na+]
InChIKey: RNXMNXNEZOUMQV-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 165.19, ALogP 1.45, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): O=C([O-])c1ccc(S(=O)(=O)N(Cl)Cl)cc1.[Na+]
InChIKey: QTHWRGNWAMGOMB-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 270.09, ALogP 1.68, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CCCCC(CC)C(=O)OC
InChIKey: KICUISADAVMYCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 158.24, ALogP 2.38, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CCCCC(CC)C(=O)NO
InChIKey: OHMSHECKDPWUIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 159.23, ALogP 1.71, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CCCCC(CC)C(=O)NN
InChIKey: WOTFFLFEMKUWOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 158.24, ALogP 1.19, HBA 2, HBD 2, PSA 55.12, QED 0.36
Compound (SMILES): COC(=O)c1ccc(OC)cc1
InChIKey: DDIZAANNODHTRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 166.18, ALogP 1.48, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NO)cc1
InChIKey: RFCBPAJDLZMJPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 167.16, ALogP 0.81, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): CC(=O)C1=C(C)NC(=S)NC1c1ccccc1O
InChIKey: AGMRGYHIPZWWJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 262.33, ALogP 1.77, HBA 3, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): COc1ccc(C2NC(=S)NC(C)=C2C(C)=O)cc1
InChIKey: IWHNPRGYLDOPCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 276.36, ALogP 2.08, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccc(C2=CC(=O)C(c3ccc(OC)cc3)=CC2=O)cc1
InChIKey: JZJYUHYPMJANNP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 23260 nM (pChEMBL 4.630000114440918)
Descriptors: MW 320.34, ALogP 3.32, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C1C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1
InChIKey: SMDLELADPFDJCZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 11430 nM (pChEMBL 4.940000057220459)
Descriptors: MW 260.29, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): COc1ccc(C2=CC(=O)C=C(c3ccccc3)C2=O)cc1
InChIKey: YBXYRCPLMQWARC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 13410 nM (pChEMBL 4.869999885559082)
Descriptors: MW 290.32, ALogP 3.31, HBA 3, HBD 0, PSA 43.37, QED 0.81
Compound (SMILES): Oc1cc(-c2ccccc2)c(O)cc1-c1ccccc1
InChIKey: BVVCBZSERKSMIE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 15960 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(O)cc(-c3ccccc3)c2O)cc1
InChIKey: MEXMXUGSZIRNGZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 292.33, ALogP 4.44, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c(-c3ccc(OC)cc3)cc2OC(C)=O)cc1
InChIKey: CRAIUGBIQKVOPY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 23920 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.43, ALogP 4.89, HBA 6, HBD 0, PSA 71.06, QED 0.43
Compound (SMILES): CC(=O)Oc1cc(-c2ccc(C(F)(F)F)cc2)c(OC(C)=O)cc1-c1ccccc1
InChIKey: OOIJDWCZNLQEOD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.38, ALogP 5.89, HBA 4, HBD 0, PSA 52.6, QED 0.39
Compound (SMILES): CC(=O)Oc1cc(-c2ccccc2)c(OC(C)=O)c(-c2ccccc2)c1
InChIKey: CRDNNJLHCXVFKI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 20010 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.38, ALogP 4.87, HBA 4, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)cc(-c3ccccc3)c2OC(C)=O)cc1
InChIKey: ZYRSGBMBUDIYEU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.41, ALogP 4.88, HBA 5, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(O)cc(-c3ccccc3)c2OC(C)=O)cc1
InChIKey: ZCNMHEIEGPKXSL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 preincubated after 1 hr by fluorescence assay
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.37, ALogP 4.66, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): CC(CN(C)C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc(NCCc4ccc(Cl)cc4)nc(N4CCCC4)c3c2)CC1
InChIKey: KZWFJJHHDKUIBN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 628.24, ALogP 4.01, HBA 8, HBD 2, PSA 110.77, QED 0.33
Compound (SMILES): Clc1ccc(CCNc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: ZTBYGHFCCRICRF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.87, ALogP 4.54, HBA 4, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(NCCc3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: HYDYVUPTSSQFHY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 482.01, ALogP 4.24, HBA 6, HBD 3, PSA 110, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ccnc(NCCc3ccc(Cl)cc3)n2)cc1
InChIKey: UBWIYHMTQBCTLZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.95, ALogP 3.09, HBA 6, HBD 3, PSA 110, QED 0.48
Compound (SMILES): O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N1CCCCC1
InChIKey: UGDOVVZYCODAOQ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443, ALogP 2.92, HBA 6, HBD 1, PSA 64.6, QED 0.71
Compound (SMILES): O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)Cc1ccco1
InChIKey: YLXAZKZWRUFTSA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.08, ALogP 4.12, HBA 8, HBD 1, PSA 90.63, QED 0.3