lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc4c(c3)nnn4C3CCCC3)no2)cc1
InChIKey: LRRVNQIIXFMMNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.37, ALogP 4.4, HBA 6, HBD 0, PSA 69.63, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: RTBBZNOSANWPBI-ZPJKPQIISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin after 15 mins using Bz-Ile-Glu(g-OR)-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1188.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAZKRYLEGWSBDU-RSOQHMFVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Mus musculus
UniProt: P26262
Assay: Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1221.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LECDADCSAFKFQE-LEXUIDAJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Mus musculus
UniProt: P26262
Assay: Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1278.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Mus musculus
UniProt: P26262
Assay: Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1260.56
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC1=O
InChIKey: KERRERRJNCDROY-FPUIQZHASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1244.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccc(Cl)cc1
InChIKey: FFFLLRRZIBEMAH-HPEBZSCQSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of HA-tagged transgenic Plasmodium falciparum plasmepsin 5 using DABCYL-RNKRTLAQKQ-E-EDANS as substrate after 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 688.27, ALogP 2.69, HBA 7, HBD 7, PSA 198.97, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccc(Cl)cc1
InChIKey: NBWYFNMTMPBCRJ-HPEBZSCQSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of HA-tagged transgenic Plasmodium falciparum plasmepsin 5 using DABCYL-RNKRTLAQKQ-E-EDANS as substrate after 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 688.27, ALogP 2.69, HBA 7, HBD 7, PSA 198.97, QED 0.07
Compound (SMILES): CC(C)C[C@@H]([C@@H](O)CC(=O)NCCc1ccc(Cl)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1
InChIKey: UUJFRWFLNCHCNB-HPEBZSCQSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of HA-tagged transgenic Plasmodium falciparum plasmepsin 5 using DABCYL-RNKRTLAQKQ-E-EDANS as substrate after 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 688.27, ALogP 2.69, HBA 7, HBD 7, PSA 198.97, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1
InChIKey: DSPSRDPXLLWIRH-KECWCRPSSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of HA-tagged transgenic Plasmodium falciparum plasmepsin 5 using DABCYL-RNKRTLAQKQ-E-EDANS as substrate after 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 667.85, ALogP 2.33, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1
InChIKey: GCFMVTIUTXZRPH-GKCWTWCASA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of HA-tagged transgenic Plasmodium falciparum plasmepsin 5 using DABCYL-RNKRTLAQKQ-E-EDANS as substrate after 120 mins by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 681.88, ALogP 2.67, HBA 7, HBD 7, PSA 198.97, QED 0.06
Compound (SMILES): Fc1cnc(Nc2cccc(N3CCOCC3)c2)nc1Nc1c(F)cccc1F
InChIKey: ZNQWJLREBSRVBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.31, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1)c1ccncc1
InChIKey: FDAYZHDVQHDQGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.41, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): CN1CCC(C(=O)Nc2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: HCYJZHFDACGFQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: HPVUSXYRRLEIOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 466.49, ALogP 3.94, HBA 6, HBD 2, PSA 90.46, QED 0.59
Compound (SMILES): CN(C)CCNC(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: UUDACZFYVGYWFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.44, ALogP 3.53, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): CN(C)CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: QWUFJOPBOHFZST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.42, ALogP 3.74, HBA 6, HBD 3, PSA 82.18, QED 0.56
Compound (SMILES): COCC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: DRLYKENBFABLON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 385.37, ALogP 3.83, HBA 6, HBD 3, PSA 88.17, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: KHIUERHSMDLIPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 424.46, ALogP 3.63, HBA 6, HBD 2, PSA 73.39, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(Nc2ccc(F)cc2)n1
InChIKey: CUOAVZSCGCGQOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 4, HBA 7, HBD 2, PSA 65.55, QED 0.62
Compound (SMILES): COc1ccc(CCN(CCc2ccc3c(c2)OCO3)Cc2ccccc2)cc1OC
InChIKey: ZNUXFDOCRFUTSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.52, ALogP 4.72, HBA 5, HBD 0, PSA 40.16, QED 0.48
Compound (SMILES): COc1ccc(CCN(CCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ZNLILBIPXCBHOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.55, ALogP 4.76, HBA 5, HBD 0, PSA 40.16, QED 0.44
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D1 receptor expressed in HEKT cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): COc1ccccc1CCCN(CCc1ccc(OC)c(OC)c1)CCc1ccc2c(c1)OCO2
InChIKey: QHMQGMZNIPQZHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 477.6, ALogP 5.16, HBA 6, HBD 0, PSA 49.39, QED 0.34
Compound (SMILES): COc1cccc(CCCN(CCc2ccc(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)c1
InChIKey: AFSOLQMDOYDYJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 477.6, ALogP 5.16, HBA 6, HBD 0, PSA 49.39, QED 0.34
Compound (SMILES): COc1ccc(CCCN(CCc2ccc(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)cc1
InChIKey: UDHMYZKABNGRNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 477.6, ALogP 5.16, HBA 6, HBD 0, PSA 49.39, QED 0.34
Compound (SMILES): COc1ccc(OC)c(CCCN(CCc2ccc(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)c1
InChIKey: NNXMXZAHWDHMEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 507.63, ALogP 5.17, HBA 7, HBD 0, PSA 58.62, QED 0.3
Compound (SMILES): COc1ccc(CCN(CCCc2cc(OC)c(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ZJLOUQPMUBFJJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 537.65, ALogP 5.18, HBA 8, HBD 0, PSA 67.85, QED 0.26
Compound (SMILES): COc1cccc(CCCN(CCc2ccc(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)c1
InChIKey: KXLGJQORDAMVDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 463.57, ALogP 5.12, HBA 6, HBD 0, PSA 49.39, QED 0.37
Compound (SMILES): COc1ccc(CCN(CCCc2cc(OC)c(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: WZHZPRTUZZDMJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 523.63, ALogP 5.14, HBA 8, HBD 0, PSA 67.85, QED 0.29
Compound (SMILES): COc1ccc(CCN(CC/C=C\c2ccccc2)Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: NDYLNXWFYKIBLT-POHAHGRESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.56, ALogP 5.58, HBA 5, HBD 0, PSA 40.16, QED 0.39
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccc(OCc4cccc(F)c4)cc3)cc2c1
InChIKey: VDUYWEMWRBGSMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 360.38, ALogP 5.49, HBA 3, HBD 0, PSA 39.44, QED 0.45
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccs3)cc2c1
InChIKey: NCFDLDNOVBBFGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 242.3, ALogP 3.83, HBA 3, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccnc3)cc2c1
InChIKey: ZGNNKZMTHVGSGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 237.26, ALogP 3.16, HBA 3, HBD 0, PSA 43.1, QED 0.61
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc4ccccc34)cc2c1
InChIKey: QIKZGWFGTJQVPV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 55470 nM (pChEMBL 4.260000228881836)
Descriptors: MW 286.33, ALogP 4.92, HBA 2, HBD 0, PSA 30.21, QED 0.46
Compound (SMILES): Cc1ccc2oc(=O)c(-c3c[nH]c4ccccc34)cc2c1
InChIKey: TYLMPTOYFALMLU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 43930 nM (pChEMBL 4.360000133514404)
Descriptors: MW 275.31, ALogP 4.25, HBA 2, HBD 1, PSA 46, QED 0.53
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCc4cccc(F)c4)c3)cc2c1
InChIKey: IKKSICCKYJWMFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 360.38, ALogP 5.49, HBA 3, HBD 0, PSA 39.44, QED 0.45
Compound (SMILES): CC(=O)Oc1ccccc1-c1cc2cc(C)ccc2oc1=O
InChIKey: SJTMWRBRKQTKOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 938.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 294.31, ALogP 3.69, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1cccc(-c2cc3cc(C)ccc3oc2=O)c1
InChIKey: UKDCKUUDKNRTOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 714.1 nM (pChEMBL 6.150000095367432)
Descriptors: MW 294.31, ALogP 3.69, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: OTUTZYBSJMSVHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 401.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.31, ALogP 3.69, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCBr)c3)cc2c1
InChIKey: CJGUGSJGGULCKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 20750 nM (pChEMBL 4.679999828338623)
Descriptors: MW 359.22, ALogP 4.54, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCCBr)c3)cc2c1
InChIKey: ISHKJWBAICESMB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 373.25, ALogP 4.93, HBA 3, HBD 0, PSA 39.44, QED 0.36
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCCCBr)c3)cc2c1
InChIKey: BKGUXURSCXCLRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 40580 nM (pChEMBL 4.389999866485596)
Descriptors: MW 387.27, ALogP 5.32, HBA 3, HBD 0, PSA 39.44, QED 0.33
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCN(C)C)c3)cc2c1
InChIKey: QFCBQKDUOJIAHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 323.39, ALogP 3.71, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCCN(C)C)c3)cc2c1
InChIKey: DDVGUYFFXMBKJJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 34890 nM (pChEMBL 4.460000038146973)
Descriptors: MW 337.42, ALogP 4.1, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCCCN(C)C)c3)cc2c1
InChIKey: HPNIMUYJXYOPAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 26730 nM (pChEMBL 4.570000171661377)
Descriptors: MW 351.45, ALogP 4.49, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OC(=O)N(C)C)c3)cc2c1
InChIKey: QCBLVRPCVLXNPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.35, ALogP 3.83, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(-c3cc4cc(C)ccc4oc3=O)c2)cc1
InChIKey: RAYARSWFEGXLQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 305.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.46, ALogP 4.84, HBA 5, HBD 0, PSA 73.58, QED 0.36
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OC(=O)c4ccccc4)c3)cc2c1
InChIKey: FIDBVTFKNCCSFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 15770 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.38, ALogP 4.99, HBA 4, HBD 0, PSA 56.51, QED 0.29
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccccc3OCc3ccccc3)cc2c1
InChIKey: YXYNWGWBPHCSTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 256.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 342.39, ALogP 5.35, HBA 3, HBD 0, PSA 39.44, QED 0.47
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCc4ccccc4)c3)cc2c1
InChIKey: WDNCTEMYHFTCPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.39, ALogP 5.35, HBA 3, HBD 0, PSA 39.44, QED 0.47
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccc(OCc4ccccc4)cc3)cc2c1
InChIKey: YYMVDIQKIDNJHQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 342.39, ALogP 5.35, HBA 3, HBD 0, PSA 39.44, QED 0.47
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccccc3OCc3cccc(F)c3)cc2c1
InChIKey: CAJALORJXATDKF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 253.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.38, ALogP 5.49, HBA 3, HBD 0, PSA 39.44, QED 0.45
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VXOBXKQLNWYQPQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat primary hepatocytes assessed as inhibition of glucocorticoid-induced TAT activity
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1ncc[nH]1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: UBVLDRKGWUBHPL-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 571.56, ALogP 4.66, HBA 6, HBD 1, PSA 100.95, QED 0.28
Compound (SMILES): O=C(c1cccnc1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: BIKVMPGUAXTYEM-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VFLIGUOJPWIXKF-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.61, ALogP 5.39, HBA 7, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1cocn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: UEESFLUCEGWVOT-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 572.54, ALogP 4.92, HBA 7, HBD 0, PSA 98.3, QED 0.25
Compound (SMILES): O=C(c1ccco1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: RKYSVHVGDAGNFR-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 571.55, ALogP 5.53, HBA 6, HBD 0, PSA 85.41, QED 0.23
Compound (SMILES): O=C(c1cccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: QTUJOJQKVZCFNO-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 587.62, ALogP 6, HBA 6, HBD 0, PSA 72.27, QED 0.21
Compound (SMILES): O=C(c1cscn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: MCABQMUFDIVABH-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 588.61, ALogP 5.39, HBA 7, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1cnccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: PSRYZELHXJZMMX-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 583.57, ALogP 4.72, HBA 7, HBD 0, PSA 98.05, QED 0.25
Compound (SMILES): O=C(c1cncs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: CPULJCNEOSVPHR-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 588.61, ALogP 5.39, HBA 7, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: AJJYMQGHGPINNM-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 532.57, ALogP 4.45, HBA 6, HBD 0, PSA 85.16, QED 0.35
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: AFLJTEIJRPLXFQ-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
InChIKey: TUPIGZAWTJILKC-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 528.61, ALogP 4.62, HBA 6, HBD 0, PSA 85.16, QED 0.35
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(Cl)c1)C2
InChIKey: KJONPTJSPNEFLS-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 549.03, ALogP 4.96, HBA 6, HBD 0, PSA 85.16, QED 0.33
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
InChIKey: FTUGEGSOHJCEGT-LJAQVGFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 544.61, ALogP 4.32, HBA 7, HBD 0, PSA 94.39, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1
InChIKey: BWJSGTSHQSLHEA-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 528.61, ALogP 4.62, HBA 6, HBD 0, PSA 85.16, QED 0.35
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
InChIKey: RLAQZEWYCRZWBO-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.59, ALogP 4.18, HBA 7, HBD 0, PSA 108.95, QED 0.35
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1
InChIKey: CQEKQSODDBEREV-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 528.61, ALogP 4.62, HBA 6, HBD 0, PSA 85.16, QED 0.35
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C2
InChIKey: QQFZKHCIRPLZKP-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 600.57, ALogP 5.47, HBA 6, HBD 0, PSA 85.16, QED 0.22
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIKey: GJEYPXYKCVXQTL-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 550.56, ALogP 4.59, HBA 6, HBD 0, PSA 85.16, QED 0.34
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)c(F)c1)C2
InChIKey: XDHAZPTWXFNTTN-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 600.57, ALogP 5.47, HBA 6, HBD 0, PSA 85.16, QED 0.22
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2
InChIKey: DDWKZSOZZLKEKY-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat H4IIEC3 cells assessed as glucocorticoid-induced TAT activity
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 583.47, ALogP 5.62, HBA 6, HBD 0, PSA 85.16, QED 0.29
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: PPSPTBICLQCIEZ-DIOULYMOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.41, ALogP 2.03, HBA 7, HBD 1, PSA 90.45, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: GEWSELRSYBADTB-RPVQJOFSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.46, ALogP 1.53, HBA 7, HBD 1, PSA 90.45, QED 0.82
Compound (SMILES): CCCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: LPPJJIWPPRJITB-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 1.92, HBA 7, HBD 1, PSA 90.45, QED 0.79
Compound (SMILES): CC(C)S(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: UNHNKHXTYPIKDR-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 1.92, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: SUKBIIOMRBFEMR-XVGQJIODSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: MOXGYTJGIKCZID-XVGQJIODSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WWEJERVWWLOAPT-MFMILTCTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 452.53, ALogP 2.45, HBA 7, HBD 1, PSA 90.45, QED 0.77
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)c1
InChIKey: WSCIAEIHLKCXIK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using E(EDAS)TSAVLQSGFRK(DABCYL) as substrate by fluorescence based analysis
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 379.82, ALogP 5.74, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BBAIBQOFOGCEFE-WTSHROFVSA-N
Target: Transcription factor HES-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14469
Assay: Inhibition of Cy3-tagged human recombinant full length HES1 (1 to 280 amino acid residues)/Cy3-GST-tagged human recombinant full length HES1 (1 to 280 amino acid residues) dimer formation expressed in Escherichia coli JM109 after 1 hr by microplate reader assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 756.66, ALogP -3.19, HBA 20, HBD 12, PSA 328.35, QED 0.11
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-IEBISRBZSA-N
Target: Transcription factor HES-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14469
Assay: Inhibition of Cy3-tagged human recombinant full length HES1 (1 to 280 amino acid residues)/Cy3-GST-tagged human recombinant full length HES1 (1 to 280 amino acid residues) dimer formation expressed in Escherichia coli JM109 after 1 hr by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: XGANUVHGELJCKT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 670.84, ALogP 5.48, HBA 9, HBD 2, PSA 131.59, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCN(C)CC3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: AYBOXDRWQNSUGF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 683.88, ALogP 5.4, HBA 9, HBD 2, PSA 125.6, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCCCC3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: FWWUCWDEWCUKCM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 668.86, ALogP 6.63, HBA 8, HBD 2, PSA 122.36, QED 0.15
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCCC3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: UMXDYWASOWPJRM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 654.84, ALogP 6.24, HBA 8, HBD 2, PSA 122.36, QED 0.16
Compound (SMILES): CCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1
InChIKey: VLGGEPOONXHUNT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 599.76, ALogP 6.56, HBA 7, HBD 2, PSA 119.12, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC(C)C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: IDXPJQIRPCXAEL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.76, ALogP 6.56, HBA 7, HBD 2, PSA 119.12, QED 0.19
Compound (SMILES): Cn1cnc(S(=O)(=O)n2ncc3c2CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1
InChIKey: XDHIASBVSHJROH-CFLQYTFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 464.5, ALogP 1.3, HBA 9, HBD 1, PSA 108.27, QED 0.62
Compound (SMILES): Cn1cnc(S(=O)(=O)n2cc3c(n2)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1
InChIKey: KCJYWQHVMNKDHV-CFLQYTFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 464.5, ALogP 1.3, HBA 9, HBD 1, PSA 108.27, QED 0.62
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4ccccc4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: UGORTBWJNCRXTF-QGCDCVKKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 460.51, ALogP 2.57, HBA 7, HBD 1, PSA 90.45, QED 0.64
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4cccc(C(F)(F)F)c4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: HECNNSAYFGDCAE-QGCDCVKKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.5, ALogP 3.59, HBA 7, HBD 1, PSA 90.45, QED 0.52
Compound (SMILES): CCC(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: QALWBJBQCBFJMD-DJCROIMJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.42, ALogP 2.21, HBA 5, HBD 3, PSA 96.27, QED 0.74
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WJAFKNCIAPNTJW-PZPSRYQVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 403.43, ALogP 2.21, HBA 5, HBD 3, PSA 96.27, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4nccs4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: GFCFPPBBZUPLGE-XQAQDONZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 446.48, ALogP 2.57, HBA 7, HBD 3, PSA 109.16, QED 0.57
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: BCAOJNODGOSWNT-HEFCMCLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 440.45, ALogP 2.51, HBA 6, HBD 3, PSA 109.16, QED 0.58