lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-DHZHZOJOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@@H]1O
InChIKey: BXVIHKICSIIIDC-IRSSOGQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 40.55 nM (pChEMBL 7.389999866485596)
Descriptors: MW 560.69, ALogP 4.34, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2OC[C@H]1O
InChIKey: BXVIHKICSIIIDC-OROGXDDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.1799 nM (pChEMBL 9.739999771118164)
Descriptors: MW 560.69, ALogP 4.34, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccc(N)c3)nc2n1
InChIKey: OKVZOLUFTRHZBG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3N(C)C2=O)c1
InChIKey: CNOGFXPZJZPWFQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.61, ALogP 3.42, HBA 6, HBD 2, PSA 106.58, QED 0.65
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2
InChIKey: MVQGUYKZTHVOEH-UPVQGACJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from protein kinase C Alpha-C1A domain
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): Cn1nnnc1-c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIKey: QWGWAIUJUFTCSV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.91, ALogP 2, HBA 10, HBD 2, PSA 132.51, QED 0.35
Compound (SMILES): CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
InChIKey: NFRKACJUZYOBMM-UPVQGACJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from protein kinase C Alpha-C1A domain
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 403.61, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)C(=O)Cc1ccccc1
InChIKey: XEDMEZOIFYLIGT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 401.47, ALogP -0.26, HBA 5, HBD 4, PSA 145.45, QED 0.14
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3C(C)(C)CNS3(=O)=O)cc12
InChIKey: GNNYKNUIVNJLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.49, ALogP 1.7, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: NIVFOBJWDLTHTO-YXRRNMOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.3097 nM (pChEMBL 9.510000228881836)
Descriptors: MW 559.71, ALogP 4.09, HBA 6, HBD 5, PSA 133.91, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCN3CCNS3(=O)=O)cc12
InChIKey: MOHPWFHMJJUUSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.46, ALogP 0.96, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CC(C)(C)NS3(=O)=O)cc12
InChIKey: BOFZPIYNCDADLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.49, ALogP 1.7, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(N3CCN(Cc4ccccc4)S3(=O)=O)cc12
InChIKey: NFLDDZPDKNUJJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.53, ALogP 2.84, HBA 3, HBD 1, PSA 59.65, QED 0.69
Compound (SMILES): Cc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: VJGDGBUWSOZGFC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 482.58, ALogP 5.44, HBA 5, HBD 1, PSA 81.54, QED 0.32
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)C(=O)CCc1ccsc1
InChIKey: PHYKZCBUNVYJNH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.52, ALogP 0.19, HBA 6, HBD 4, PSA 145.45, QED 0.13
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)CCCC1CCCCC1
InChIKey: LJJOQFAFSFYFPR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 407.56, ALogP 1.67, HBA 4, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCN3CCN(C)S3(=O)=O)cc12
InChIKey: CAYIRJBJYNSWEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.49, ALogP 1.31, HBA 3, HBD 1, PSA 59.65, QED 0.85
Compound (SMILES): CN1CCN(Cc2ccc3[nH]cc(CCN)c3c2)S1(=O)=O
InChIKey: FLHNKTVKQJBVRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 308.41, ALogP 0.66, HBA 3, HBD 2, PSA 82.43, QED 0.87
Compound (SMILES): C=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: GRVFBUGOGFXMHS-MMXJFWRNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 27.48 nM (pChEMBL 7.559999942779541)
Descriptors: MW 494.63, ALogP 3.84, HBA 5, HBD 4, PSA 107.89, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3cc(F)ccc32)cc1
InChIKey: LOKIDPYAWKSLHG-OQLLNIDSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 282.32, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)C(=O)CCC1CCCCC1
InChIKey: RMAGJLSQVUAQJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.54, ALogP 0.85, HBA 5, HBD 4, PSA 145.45, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C=CC[C@H]1O
InChIKey: AENNKGPSWPTNCT-RTJMFUJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 9.528 nM (pChEMBL 8.020000457763672)
Descriptors: MW 494.63, ALogP 3.54, HBA 5, HBD 4, PSA 107.89, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: JBEBAOJLXPMRIO-CQVIXTSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 600.8, ALogP 5.8, HBA 5, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(N3CCN(C)S3(=O)=O)cc12
InChIKey: JHUMJKIZFLOPBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.43, ALogP 1.27, HBA 3, HBD 1, PSA 59.65, QED 0.92
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)C(=O)CCCc1ccccc1
InChIKey: NVLWADGZTNXXGD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.52, ALogP 0.52, HBA 5, HBD 4, PSA 145.45, QED 0.13
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(N3CCCCC3)ccc12
InChIKey: OEGQXIGPVPYBKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 305.38, ALogP 3.99, HBA 4, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): CN(C)c1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: BEMRWFAUJDRLIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 265.32, ALogP 3.07, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): Nc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: JFABDXYOYFAMJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 237.26, ALogP 2.58, HBA 4, HBD 2, PSA 72.03, QED 0.68
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)N(C)c3ccccc32)cc1
InChIKey: TUNFCKFZFPSXAU-FOWTUZBSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.36, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCc1ccc(C(OCCc2ccc(OC)cc2)(c2ccc(CC)cc2)C(Oc2nc(C)cc(OC)n2)C(=O)O)cc1
InChIKey: BWMGPBPXTCNARL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 570.69, ALogP 5.96, HBA 7, HBD 1, PSA 100, QED 0.2
Compound (SMILES): CCN1CCN(CCc2ccc3[nH]cc(CCN(C)C)c3c2)S1(=O)=O
InChIKey: MWQAQKCJKACPMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.52, ALogP 1.7, HBA 3, HBD 1, PSA 59.65, QED 0.81
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: NIMDCAKAZPDUEO-AQFXKWCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.51, ALogP -0.2, HBA 5, HBD 6, PSA 177.71, QED 0.12
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)C(=O)COc1ccccc1
InChIKey: BRIJHGSTOGIUEL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.47, ALogP -0.43, HBA 6, HBD 4, PSA 154.68, QED 0.13
Compound (SMILES): Cc1c[nH]c(/C=C2/C(=O)Nc3ccccc32)c1CCC(O)O
InChIKey: RGWWOPRGTAMCJK-MDWZMJQESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.34, ALogP 2.06, HBA 3, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(Cc3ccc4[nH]cc(CCN(C)C)c4c3)S2(=O)=O)cc1
InChIKey: HLROMXIAWNSEJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.61, ALogP 2.79, HBA 4, HBD 2, PSA 88.75, QED 0.53
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CCN(C)S3(=O)=O)cc12
InChIKey: WZBIUWCSTCPAEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.46, ALogP 1.26, HBA 3, HBD 1, PSA 59.65, QED 0.89
Compound (SMILES): CCOC(=O)CCN1CCN(c2cc(-c3ccccc3)nc3nc(C)ccc23)CC1
InChIKey: IWDYDSAEPJGCCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.51, ALogP 3.68, HBA 6, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: GONNLMLKQYVUFX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.57, ALogP 2.59, HBA 6, HBD 2, PSA 89.51, QED 0.71
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: HIDXDIXMVZDVNO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 448.57, ALogP 2.89, HBA 5, HBD 2, PSA 80.28, QED 0.75
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: YSYRMZSNCGRMHZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 502.54, ALogP 3.6, HBA 5, HBD 2, PSA 80.28, QED 0.67
Compound (SMILES): CCCc1cccc(NC(=O)NC2N=C(N3CCN(C)CC3)c3ccccc3N(CCC)C2=O)c1
InChIKey: YXVCCRYFYIWBQK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 476.63, ALogP 3.54, HBA 5, HBD 2, PSA 80.28, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCNCC3)c3ccccc3N(C)C2=O)c1
InChIKey: HMHLSSRHOIJRNX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.49, ALogP 1.77, HBA 5, HBD 3, PSA 89.07, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N3C[C@H](C)N=C23)c1
InChIKey: NCIUZBAYZNZINS-UUOWRZLLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 423.52, ALogP 4.6, HBA 4, HBD 2, PSA 69.09, QED 0.65
Compound (SMILES): COc1cc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)ccc1OCC(=O)O
InChIKey: JKISBSRHDYZOEO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 572.61, ALogP 4.6, HBA 8, HBD 2, PSA 137.3, QED 0.22
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: NSHNYBPSXRQLAS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 587.41, ALogP 6.52, HBA 4, HBD 1, PSA 65.63, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2[C@@H](O)[C@H]1O
InChIKey: HKAQGSPFDKETKG-NALFRMBBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 560.69, ALogP 4, HBA 6, HBD 5, PSA 128.12, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: MFSVHROQWVRSOF-CZILFDGYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.2301 nM (pChEMBL 9.640000343322754)
Descriptors: MW 570.73, ALogP 5.37, HBA 5, HBD 4, PSA 107.89, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](C)(Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: DMZUPOFDIRSBAO-VMJOLXKWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 7.709 nM (pChEMBL 8.109999656677246)
Descriptors: MW 558.72, ALogP 4.9, HBA 5, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H]1c2ccccc2[C@@H](O)[C@H]1O
InChIKey: BNEUUKYSHWONFU-SZGRBJMUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.1901 nM (pChEMBL 9.720000267028809)
Descriptors: MW 588.75, ALogP 4.78, HBA 6, HBD 5, PSA 128.12, QED 0.21
Compound (SMILES): CCCN1C(=O)[C@@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: HIDXDIXMVZDVNO-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.57, ALogP 2.89, HBA 5, HBD 2, PSA 80.28, QED 0.75
Compound (SMILES): CNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: NKWBMPSIBZQQFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 246.31, ALogP 0.86, HBA 5, HBD 2, PSA 85.33, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)c1
InChIKey: KKTVXTKJKYRMBP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 4257 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.52, ALogP 2.11, HBA 5, HBD 2, PSA 80.28, QED 0.78
Compound (SMILES): CC(C)(O)c1ccc(CN2C(=O)N(Cc3ccc(C(C)(C)O)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1
InChIKey: BOCXRPAGFDSAFB-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV protease
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 622.81, ALogP 5.52, HBA 5, HBD 4, PSA 104.47, QED 0.19
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(O)cc2)(c2ccccc2)c2ccccc2)n1
InChIKey: VWXMUZZYWKEWJY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 484.55, ALogP 4.83, HBA 6, HBD 2, PSA 101.77, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-CTKXPTHMSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-OPBVQLBHSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1018.24
Compound (SMILES): CCNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: QFENMVVNIJTSNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 260.34, ALogP 1.25, HBA 5, HBD 2, PSA 85.33, QED 0.87
Compound (SMILES): CCCNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: XEAIBUNVRIOXEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 274.37, ALogP 1.64, HBA 5, HBD 2, PSA 85.33, QED 0.81
Compound (SMILES): COc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: NPLNAUBFRRXHRY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.58, ALogP 5.14, HBA 6, HBD 1, PSA 90.77, QED 0.31
Compound (SMILES): COc1ccc(CCOC(c2ccccc2)(c2ccccc2)[C@H](Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: CLSJNXXMIVKULC-MUUNZHRXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 528.61, ALogP 5.15, HBA 7, HBD 1, PSA 100, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: HWGROABSIPVQIQ-ZPFZUWPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 2937.65 nM (pChEMBL 5.53000020980835)
Descriptors: MW 454.57, ALogP 3.04, HBA 5, HBD 4, PSA 107.89, QED 0.49
Compound (SMILES): Cc1c(CCC(O)O)c[nH]c1/C=C1/C(=O)Nc2ccccc21
InChIKey: VBOFKAICDZNRHP-MDWZMJQESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.34, ALogP 2.06, HBA 3, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): COCCNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: APCHSBGJQXKMEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 290.37, ALogP 0.88, HBA 6, HBD 2, PSA 94.56, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc2cc(CNCCF)sc2o1
InChIKey: SUYKQOFDCDFXPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.33, ALogP 1.2, HBA 5, HBD 2, PSA 85.33, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1
InChIKey: ZJNVFBLZPCRQOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 323.4, ALogP 1.83, HBA 6, HBD 2, PSA 98.22, QED 0.75
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(I)c1)P(=O)(O)O
InChIKey: IYXOXDLIHUIITK-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 408.02, ALogP 0.84, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): COc1ccc(CCOC(c2ccc(C)cc2)(c2ccc(C)cc2)C(Oc2nc3c(c(OC)n2)COC3)C(=O)O)cc1
InChIKey: TZPUDTSXRNOQNK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 570.64, ALogP 5.18, HBA 8, HBD 1, PSA 109.23, QED 0.25
Compound (SMILES): COc1cc2c(cc1OCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
InChIKey: GJXSTSJBWPTDMU-DEOSSOPVSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of Ha-ras polymerase-chain reaction product
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 753.82, ALogP 3, HBA 12, HBD 6, PSA 232.19, QED 0.08
Compound (SMILES): COc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(OC)n2)C(=O)O)cc1
InChIKey: PYQNCKSTTLEMCS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 514.58, ALogP 4.84, HBA 7, HBD 1, PSA 100, QED 0.29
Compound (SMILES): CCCN1CCOC2c3cc(O)ccc3CCC21
InChIKey: JCSREICEMHWFAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COCCCNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: ADYFZNUQNYFYCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.39, ALogP 1.27, HBA 6, HBD 2, PSA 94.56, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2cc(CNCCCCO)sc2o1
InChIKey: XOBUXCVHSZLAIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.39, ALogP 1, HBA 6, HBD 3, PSA 105.56, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1
InChIKey: VZTQPJTYOQZQSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 302.38, ALogP 0.97, HBA 6, HBD 1, PSA 85.77, QED 0.91
Compound (SMILES): Cc1cn(C/C=C\CNC(=O)C2c3ccccc3Oc3ccccc32)c(=O)[nH]c1=O
InChIKey: NMYQZZMLNDDYIU-SREVYHEPSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by human Thymidine Kinase 2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 403.44, ALogP 2.46, HBA 5, HBD 2, PSA 93.19, QED 0.64
Compound (SMILES): CC(C)CNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: BAIISSWGEDKHNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 288.39, ALogP 1.89, HBA 5, HBD 2, PSA 85.33, QED 0.88
Compound (SMILES): CCCN1CCOC2c3ccsc3CCC21
InChIKey: GRHVCLHQXSTVGR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.37, ALogP 2.85, HBA 3, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: KLQJOMKIBCTFIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.2, ALogP 4.46, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): Cc1cn(C/C=C\CNC(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIKey: IGMYMCRTLWRLQQ-IHWYPQMZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by human Thymidine Kinase 2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.33, ALogP 1.85, HBA 4, HBD 2, PSA 83.96, QED 0.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-VTJOEILLSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1018.24
Compound (SMILES): CC(C)(C)c1cc(/C=C2/C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O
InChIKey: NUMNJHZZSGKINB-LFIBNONCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 349.47, ALogP 5.48, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: AOLQBHBDLWMQMX-YXRRNMOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.2698 nM (pChEMBL 9.569999694824219)
Descriptors: MW 589.69, ALogP 4.42, HBA 7, HBD 4, PSA 151.03, QED 0.19
Compound (SMILES): Cc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: CYHCGEKJFIIQML-HPLFBIAMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.2897 nM (pChEMBL 9.539999961853027)
Descriptors: MW 558.72, ALogP 4.82, HBA 5, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): CCc1ccc(C(OCCc2ccc(OC)c(OC)c2)(c2ccc(CC)cc2)C(Oc2nc(C)cc(OC)n2)C(=O)O)cc1
InChIKey: UTSWGARHIRATMS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 600.71, ALogP 5.97, HBA 8, HBD 1, PSA 109.23, QED 0.18
Compound (SMILES): COc1ccc(CCOC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)C(Oc2nc3c(c(OC)n2)CCC3)C(=O)O)cc1OC
InChIKey: ZXXCWRYARSIMPM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 639.53, ALogP 6.33, HBA 8, HBD 1, PSA 109.23, QED 0.18
Compound (SMILES): COc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(OC)c(OC)c2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1
InChIKey: RIFDNBGSPYSLKK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 613.49, ALogP 6.15, HBA 8, HBD 1, PSA 109.23, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: GHBUZSGLSLUJLN-YXRRNMOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 612.69, ALogP 5.53, HBA 5, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): COc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(OC)c(OC)c2)(c2ccccc2)c2ccccc2)n1
InChIKey: OOUHAJURRQCGRG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 544.6, ALogP 4.85, HBA 8, HBD 1, PSA 109.23, QED 0.25
Compound (SMILES): CCc1ccc(C(OCCc2ccc(OC)cc2)(c2ccc(CC)cc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: VQUBCMKIGJZUME-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.69, ALogP 6.26, HBA 6, HBD 1, PSA 90.77, QED 0.21
Compound (SMILES): CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: ZRQOUZWNXZFZQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 304.39, ALogP 1.27, HBA 6, HBD 2, PSA 94.56, QED 0.75
Compound (SMILES): COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: QPHBYATYQZEDRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.5, ALogP 1.25, HBA 8, HBD 1, PSA 104.23, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-UKTHLTGXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1cn(C/C=C\CN(Cc2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: MQZAUHAQKFBHEA-HJWRWDBZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by human Thymidine Kinase 2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.47, ALogP 3.1, HBA 4, HBD 1, PSA 58.1, QED 0.62
Compound (SMILES): CCCN(CCc1ccsc1)CCc1cccs1
InChIKey: VTSGZNIOFXBPQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 279.47, ALogP 4.31, HBA 3, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: GPIVAXYAJQADBC-GHRIWEEISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 290.37, ALogP 3.78, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(C(=O)O)cc2)(c2ccccc2)c2ccccc2)n1
InChIKey: JNFNRBRGVCBLHK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 512.56, ALogP 4.83, HBA 6, HBD 2, PSA 118.84, QED 0.29
Compound (SMILES): COCCOCCCNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: SKURXRXOSRKSPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.45, ALogP 1.28, HBA 7, HBD 2, PSA 103.79, QED 0.63
Compound (SMILES): COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: HWQCNWBSWWQGFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase II
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 348.45, ALogP 1.24, HBA 7, HBD 1, PSA 95, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2ccsc2C1
InChIKey: SIPNIUHKEGJHLT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 237.41, ALogP 3.73, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN(CCC)CC1CCc2ccsc2C1
InChIKey: MUVLUHKHFQKISJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 3107 nM (pChEMBL 5.510000228881836)
Descriptors: MW 251.44, ALogP 3.98, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(N2CCOCC2)cc1
InChIKey: FWFISWZSIAJQSO-GHRIWEEISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.37, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-QXMHVHEDSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of [3H]methyl dThd phosphorylation by TK2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(N2CCCCC2)cc1
InChIKey: YKIYMEVKKILHAK-NBVRZTHBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.39, ALogP 4.17, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: ZJBUCZFZQXPYFC-AARHSHDHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 544.69, ALogP 4.51, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): Cc1cn(C/C=C\CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: SDXCTQZUJCBSEC-QXMHVHEDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by human Thymidine Kinase 2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.54, ALogP 3.98, HBA 4, HBD 2, PSA 66.89, QED 0.32
Compound (SMILES): Cc1cn(C/C=C\CNC(=O)Cc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: SGVXKLFRDRCBCG-IHWYPQMZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by human Thymidine Kinase 2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 347.8, ALogP 1.41, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CSc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: GHONSWTUVKSWOK-AGIHYNTBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 576.76, ALogP 5.06, HBA 6, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: ZTPYYSCZRHAURY-IJEKCQKQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.5297 nM (pChEMBL 9.279999732971191)
Descriptors: MW 545.68, ALogP 3.9, HBA 6, HBD 4, PSA 120.78, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-QDXAIQOISA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-KGTLNYSFSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for amylase release from rat pancreatic acini (% of amylase secretion at 1 mM)
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1018.24
Compound (SMILES): C/N=C(\S)n1cnc(N)n1
InChIKey: OJLLAPUQDDHCIY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 157.2, ALogP -0.38, HBA 5, HBD 2, PSA 69.09, QED 0.31
Compound (SMILES): CCc1ccc(/C=C2/C(=O)Nc3ccccc32)s1
InChIKey: MFRZHGSWQHNIEA-UKTHLTGXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 255.34, ALogP 3.8, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CSc1ccc(/C=C2/C(=O)Nc3ccccc32)s1
InChIKey: FEISFUIEFYIRAS-DHZHZOJOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 273.38, ALogP 3.96, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(=O)c1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: WVCBNOUPUUZSIJ-GRNIXUCMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 572.7, ALogP 4.54, HBA 6, HBD 4, PSA 124.96, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: IXMOCJVKYIUCEJ-YXRRNMOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 560.69, ALogP 4.21, HBA 6, HBD 5, PSA 128.12, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2CC[C@H]1O
InChIKey: IMGCDQHXXAQTBJ-UADDYFSRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.6998 nM (pChEMBL 9.149999618530273)
Descriptors: MW 558.72, ALogP 4.9, HBA 5, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: KXLJTBAQNROGRE-SEFGFODJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 510.68, ALogP 4.15, HBA 5, HBD 4, PSA 107.89, QED 0.38
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1
InChIKey: VCPXSBULBDYRLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 3.14, HBA 8, HBD 2, PSA 87.81, QED 0.45