lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: OYVVOGDBUUCXKE-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 395.29, ALogP 5.52, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: FORDENPUNDZVOS-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 409.31, ALogP 5.91, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(Cc3ccccc3)c3ccc(F)cc3F)cc2)C1
InChIKey: AWUWWSPJQVWBIM-HHHXNRCGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.04, ALogP 7.15, HBA 3, HBD 1, PSA 26.71, QED 0.29
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(N)cc3CC[C@@H]21
InChIKey: WUHZOOKLPVGRAI-PKOBYXMFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.84, ALogP 3.56, HBA 3, HBD 2, PSA 49.49, QED 0.73
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NC(=O)C4CC4)cc3CC[C@@H]21
InChIKey: AIYWSFMMSLVJNW-RBBKRZOGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 396.92, ALogP 4.33, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NS(C)(=O)=O)cc3CC[C@@H]21
InChIKey: NUYPKYQEAJIFFC-AZUAARDMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 406.94, ALogP 3.35, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ncccc3C(F)(F)F)cc2)S1
InChIKey: QVUNHTCQDCPKTR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 2287 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.34, ALogP 3.79, HBA 5, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)S1
InChIKey: YJZYJPILSDIJSW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.34, ALogP 3.79, HBA 5, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)S1
InChIKey: DDSYPNRHGKUALU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 368.34, ALogP 3.79, HBA 5, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3cccc(C(F)(F)F)n3)cc2)S1
InChIKey: JGTAQUSHHUASQK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 368.34, ALogP 3.79, HBA 5, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): Cc1cccnc1Oc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: ZWGVKZJSGODZLU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.37, ALogP 3.08, HBA 5, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Cc1ccnc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: PMEHNBNXPXTZLZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 4282 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.37, ALogP 3.08, HBA 5, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2cc(Cl)ccc21
InChIKey: IQFLDKBWKHEUQY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 457.01, ALogP 5.17, HBA 2, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Cl)cccc21
InChIKey: GTRLLSQFXNMEFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.01, ALogP 5.17, HBA 2, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-CYYXOFGOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCN(c2nccs2)CC1
InChIKey: KGHRCTVPNFRKBB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.58, ALogP 3.83, HBA 7, HBD 1, PSA 74.5, QED 0.55
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCN(c2ccccn2)CC1
InChIKey: OULLPXCGBDZCBG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.77, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccncc2)CC1
InChIKey: QEYNQFZZJKWTMZ-GOSISDBHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.77, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(C)=O)CC1
InChIKey: OZLDPHAUPZQUFS-OAHLLOKOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.5, ALogP 2.72, HBA 5, HBD 1, PSA 78.68, QED 0.75
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Oc2cc(F)ccc21
InChIKey: YKJLGNVYFBPKJK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.24, ALogP 3.67, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc(C2CC(=O)c3ccc(F)cc3O2)cc1
InChIKey: QNQXLNDULBVXEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(F)cc3O2)cc1
InChIKey: MQUZZZVJAVDIPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 272.28, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)OC(c1ccccc1)CC2=O
InChIKey: FNOKOVWLKVWYRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 238.29, ALogP 3.7, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)OC(c1ccc(F)cc1)CC2=O
InChIKey: ZWJDAELXCJQOJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cc1ccc(C2CC(=O)c3ccc(C)cc3O2)cc1
InChIKey: MIEPNGHJBCGJAW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 252.31, ALogP 4.01, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(C)cc3O2)cc1
InChIKey: OVTRXNFXZXVKKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 268.31, ALogP 3.71, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): COc1cc(OC)cc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: RGJOPCYNUXNKJA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.47, ALogP 5.47, HBA 7, HBD 0, PSA 67.11, QED 0.33
Compound (SMILES): COc1ccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)cc1O
InChIKey: VTIRXBSNKOIAIF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.45, ALogP 5.17, HBA 7, HBD 1, PSA 78.11, QED 0.4
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccc(N5CCCCC5)c4)nn23)cc1OCC1CC1
InChIKey: IJNLPETUFXOAMU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.55, ALogP 6.44, HBA 6, HBD 0, PSA 51.89, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc4nccc(-c5ccc(OC(F)F)c(OCC6CC6)c5)n4n3)c2)CC1
InChIKey: FHZWYBFVPRCDDE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 591.66, ALogP 6.51, HBA 8, HBD 0, PSA 81.43, QED 0.23
Compound (SMILES): O=C(c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1)N1CCCCC1
InChIKey: OUVVSBXVIUJXES-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 518.56, ALogP 6.08, HBA 6, HBD 0, PSA 68.96, QED 0.28
Compound (SMILES): CN(CCO)CCC(=O)c1cccnc1
InChIKey: SEEZVNQZLAQGQT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 208.26, ALogP 0.58, HBA 4, HBD 1, PSA 53.43, QED 0.69
Compound (SMILES): CC(C)(C)N(CCO)CCC(=O)c1cccnc1
InChIKey: SGBYKMBOINZYNS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 250.34, ALogP 1.75, HBA 4, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): O=C(CCN(CCO)CCO)c1cccnc1
InChIKey: QBJHJAZBCFOACZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 238.29, ALogP -0.06, HBA 5, HBD 2, PSA 73.66, QED 0.62
Compound (SMILES): CCCCN(CCO)CCC(=O)c1cccnc1
InChIKey: ICCMSBQNVAARPU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 250.34, ALogP 1.75, HBA 4, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1cccnc1
InChIKey: JJXWDTNGGLAELF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 236.31, ALogP 1.36, HBA 4, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1cccnc1
InChIKey: BEHOKHXYSDFKDI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 284.36, ALogP 2.15, HBA 4, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): CN(CCC(=O)c1cccnc1)Cc1ccccc1
InChIKey: QLGGJIWVUCLFEJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.33, ALogP 2.79, HBA 3, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): CCN(CCC(=O)c1cccnc1)Cc1ccccc1
InChIKey: ZZTFYTXRPLQSFM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.36, ALogP 3.18, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: GGGQDTFIHHKBEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 452.55, ALogP 6.23, HBA 6, HBD 1, PSA 85.97, QED 0.24
Compound (SMILES): CCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: BYKPOTXMKFGXPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 480.6, ALogP 7.01, HBA 6, HBD 1, PSA 85.97, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IBHLXNGSNVBLIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 508.66, ALogP 7.79, HBA 6, HBD 1, PSA 85.97, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: OTWPZTWMRCYFEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 536.71, ALogP 8.57, HBA 6, HBD 1, PSA 85.97, QED 0.12
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: ZNWVCAKJZMUPOM-UQOOMEHCSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RRGXKAKXTNYPGL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: UPUWYXFFSXXSRC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OOPAKBURCOARMM-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: ANBUDKJQUHLQKP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 423.34, ALogP 6.3, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: TZCPYSAZMMJVNH-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 437.37, ALogP 6.69, HBA 3, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): CCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: JPLWJNZANFHUMM-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 451.39, ALogP 7.08, HBA 3, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): CCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: IMOVDILPVGSAKX-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.42, ALogP 7.47, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: FQUQVJCZFGUICL-PZJWPPBQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 420.96, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: VOTBDUBBSJTEPA-PZJWPPBQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 399.92, ALogP 4.12, HBA 3, HBD 3, PSA 64.6, QED 0.71
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NC(=O)Nc4c(Cl)cccc4Cl)cc3CC[C@@H]21
InChIKey: DBFSWXFALPMOGP-LADGPHEKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 516.86, ALogP 6.93, HBA 3, HBD 3, PSA 64.6, QED 0.35
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: ONNVZWUGBZVDOD-PZJWPPBQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 400.91, ALogP 4.55, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: PJKMCQJICQIVOP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 4474 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.37, ALogP 3.08, HBA 5, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Cc1cccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)n1
InChIKey: UVUVPDZCVPVEDQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.37, ALogP 3.08, HBA 5, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccc(Cl)cn3)cc2)S1
InChIKey: KCFHCJTZRUUZFO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 334.78, ALogP 3.42, HBA 5, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): Cc1cc(C(F)(F)F)cc(Oc2ccc(CC3SC(=O)NC3=O)cc2)n1
InChIKey: JQTYXMYDJSVFPF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.36, ALogP 4.1, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cc1cc(Oc2ccc(CC3SC(=O)NC3=O)cc2)nc(C(F)(F)F)c1
InChIKey: GLTYUVHJUPCRDF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.36, ALogP 4.1, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)S1
InChIKey: NCXQJPOFNFYTTM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.78, ALogP 4.44, HBA 5, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): O=C(O)C[C@H]1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-DPQZDQFZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: AJHBTWPEUQMWQP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.57, ALogP 4.27, HBA 4, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): NC(=O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: NWVIPOWJPNCACJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 500.48, ALogP 4.68, HBA 2, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCC2(CC1)CC(CCO)c1cccc(Br)c12
InChIKey: FIAGRZHTDXBMMS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 487.48, ALogP 5.19, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: PAVFNCDIFICMLQ-QGZVFWFLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.53, ALogP 3.6, HBA 6, HBD 1, PSA 91.82, QED 0.54
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCN(C(C)=S)CC1
InChIKey: CBJSSVLICOSWBK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 3.52, HBA 5, HBD 1, PSA 61.61, QED 0.68
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(N)=O)CC1
InChIKey: FQFYLBXBUZWWLN-CQSZACIVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 2.25, HBA 5, HBD 2, PSA 104.7, QED 0.72
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)NC)CC1
InChIKey: CWPCNIVHZRCJAE-OAHLLOKOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 2.51, HBA 5, HBD 2, PSA 90.71, QED 0.7
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(F)cc1)CC2=O
InChIKey: LIINIWOYEGBFDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 272.27, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(C)cc1)CC2=O
InChIKey: JVZDRFASOQJJTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 268.31, ALogP 3.71, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): C=CCOC(Cn1cc(C)c(=O)[nH]c1=O)OCP(=O)(O)O
InChIKey: RPQMLFZKSAMSHG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.24, ALogP -0.47, HBA 6, HBD 3, PSA 130.85, QED 0.33
Compound (SMILES): Cc1cn(CC(OCP(=O)(O)O)Oc2ccccc2)c(=O)[nH]c1=O
InChIKey: ZYJYFFZNDBWOLS-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.27, ALogP 0.4, HBA 6, HBD 3, PSA 130.85, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: NGQUPCNAAVXEIT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 506.55, ALogP 5.94, HBA 6, HBD 0, PSA 68.96, QED 0.27
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccc(-n5cnnn5)c4)nn23)cc1OCC1CC1
InChIKey: ZTGANFSXMRLARP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 475.46, ALogP 4.43, HBA 9, HBD 0, PSA 92.25, QED 0.33
Compound (SMILES): CC(C)(C)N(CCC(=O)c1cccnc1)Cc1ccccc1
InChIKey: GRBTUULUACRBQX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.41, ALogP 3.96, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CC(C)N(CCC(=O)c1cccnc1)Cc1ccccc1
InChIKey: ZIPZNMGFGROUEL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 282.39, ALogP 3.57, HBA 3, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CN(CCO)CCC(=O)c1ccncc1
InChIKey: LJNQQPPTOUGCBY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.26, ALogP 0.58, HBA 4, HBD 1, PSA 53.43, QED 0.69
Compound (SMILES): CC(C)(C)N(CCO)CCC(=O)c1ccncc1
InChIKey: BCNNSUKLEVOSCA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 250.34, ALogP 1.75, HBA 4, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): O=C(CCN(CCO)CCO)c1ccncc1
InChIKey: FQVASFUIUJNSIP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 238.29, ALogP -0.06, HBA 5, HBD 2, PSA 73.66, QED 0.62
Compound (SMILES): CCCCN(CCO)CCC(=O)c1ccncc1
InChIKey: RJIZNNLVZQRPDX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 250.34, ALogP 1.75, HBA 4, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccncc1
InChIKey: PYMUSTLWJUUYGG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 236.31, ALogP 1.36, HBA 4, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): Cc1cc[n+](CCCc2ccc(-c3ccc(CCC[n+]4ccc(C)c(C)c4)cc3)cc2)cc1C.[Br-].[Br-]
InChIKey: QEWKELRRBUPXQP-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-gated current by voltage clamp electrophysiology assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.67, ALogP 6.43, HBA 0, HBD 0, PSA 7.76, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: WATYGSXMLVJBSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 564.76, ALogP 9.35, HBA 6, HBD 1, PSA 85.97, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: GIBKNSMHWJEAQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 592.82, ALogP 10.13, HBA 6, HBD 1, PSA 85.97, QED 0.09
Compound (SMILES): CCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: KYOZWGGMDULRIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.46, ALogP 4.24, HBA 5, HBD 2, PSA 88.77, QED 0.53
Compound (SMILES): CCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: UBHZWOZWFUBYMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.48, ALogP 4.63, HBA 5, HBD 2, PSA 88.77, QED 0.48
Compound (SMILES): CCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IIOFDVULDRDNMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.51, ALogP 5.02, HBA 5, HBD 2, PSA 88.77, QED 0.42
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RKWFIBKKEUJEDN-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(C)C)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: IPUJNLYOMUMYHW-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.6, ALogP 7.02, HBA 4, HBD 1, PSA 66.32, QED 0.41
Compound (SMILES): Cc1cccc([C@@H](CCC(C)C)N2CC[C@@H](CC(=O)[O-])C[C@H]2c2ccc(C(F)(F)F)cc2)n1.[Na+]
InChIKey: JSXMMGJHQTZCJH-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.56, ALogP 6.81, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CC(C)CC[C@H](c1ccc(C2CC2)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: KMQBGFAMYGOHQP-UEOYQPODSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.59, ALogP 7.38, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): CCCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: KSLNYHMTVGDCND-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 479.45, ALogP 7.86, HBA 3, HBD 2, PSA 67.43, QED 0.29
Compound (SMILES): CCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KKYGWCZZXDQTLB-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 387.65, ALogP 5.01, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZKUMGLNLTFCLPJ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 99200 nM (pChEMBL 4)
Descriptors: MW 429.73, ALogP 6.18, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N)c3CC[C@@H]21
InChIKey: VLPGZLXTGTZSSM-PKOBYXMFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 328.84, ALogP 3.56, HBA 3, HBD 2, PSA 49.49, QED 0.73
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)C4CC4)c3CC[C@@H]21
InChIKey: VQPCZLCMOKJHPB-RBBKRZOGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 396.92, ALogP 4.33, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NS(C)(=O)=O)c3CC[C@@H]21
InChIKey: ZAGHVNSWDNQPSI-AZUAARDMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 406.94, ALogP 3.35, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: XFZGKJYILSESDD-PZJWPPBQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 420.96, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CCNC(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: QGYISVLNCIERMJ-PZJWPPBQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.92, ALogP 4.12, HBA 3, HBD 3, PSA 64.6, QED 0.71
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ncc(Cl)cc3Cl)cc2)S1
InChIKey: QOXHRBDNLQWENQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.23, ALogP 4.07, HBA 5, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3cc4ccccc4cn3)cc2)S1
InChIKey: HMMTUBVWEUGYBC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 350.4, ALogP 3.92, HBA 5, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIKey: ZAMASFSDWVSMSY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.81, ALogP 4.75, HBA 5, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIKey: LZXANMVLXMKDKG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.82, ALogP 5.35, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2Cl)S1
InChIKey: WWPYHXJAQFBPRE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.23, ALogP 5.09, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C#N)c3CC[C@@H]21
InChIKey: CXUYOOFBSRHYSG-AZUAARDMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 338.84, ALogP 3.85, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): COC(=O)c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: TZMNVWQJGVVEND-AZUAARDMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 371.86, ALogP 3.77, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C(=O)O)c3CC[C@@H]21
InChIKey: FYNBSODPHHUGIL-PKOBYXMFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.84, ALogP 3.68, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: RANYBZPZDFYJIV-QFBILLFUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 329.83, ALogP 3.69, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)C2CC2)CC1
InChIKey: CIMPXJQCDKNSDO-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 3.11, HBA 5, HBD 1, PSA 78.68, QED 0.68
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(S(C)(=O)=O)CC1
InChIKey: CGVOTXJTJPDUMN-OAHLLOKOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 2.13, HBA 6, HBD 1, PSA 95.75, QED 0.66
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)OCC)CC1
InChIKey: SAIFICJIWMDAQI-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.52, ALogP 3.33, HBA 6, HBD 1, PSA 87.91, QED 0.67
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIKey: KIKMNRZVMPRQCN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.59, ALogP 3.17, HBA 8, HBD 1, PSA 79.18, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccc(F)cc3o2)cc1
InChIKey: NGYCVQPULTXSDL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 254.26, ALogP 3.91, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(F)cc3o2)cc1
InChIKey: STGBQHUMAHPOBT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): Cc1cn([C@H]2C[C@H](CO)N(C(=O)P(=O)(O)O)C2)c(=O)[nH]c1=O
InChIKey: GUNKPIKMUGGQQA-JGVFFNPUSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 333.24, ALogP -1.25, HBA 6, HBD 4, PSA 152.93, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](CO)N(CP(=O)(O)O)C2)c(=O)[nH]c1=O
InChIKey: BCVVBNIZARFJMT-DTWKUNHWSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.25, ALogP -1.41, HBA 6, HBD 4, PSA 135.86, QED 0.5
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1ccncc1
InChIKey: CXFXDANHHQJRSN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.36, ALogP 2.15, HBA 4, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): CN(CCC(=O)c1ccncc1)Cc1ccccc1
InChIKey: PBFYWLQPKBFUOQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.33, ALogP 2.79, HBA 3, HBD 0, PSA 33.2, QED 0.74