lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCC(O)C2)C1
InChIKey: PDSIFDCCDCLQJN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.61, ALogP -0.03, HBA 6, HBD 5, PSA 163.14, QED 0.2
Compound (SMILES): CC(=O)N1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1
InChIKey: BUXBWYJPEXONLX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.83, ALogP 4.18, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CCCC1
InChIKey: XMFLYAAMACXUHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 447.58, ALogP 4.64, HBA 7, HBD 2, PSA 83.28, QED 0.55
Compound (SMILES): O=C(C1CCCN1C(=O)CCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
InChIKey: JHATVQRRMGRLKM-OYKVQYDMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain; value ranges from (38-62)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 432.57, ALogP 1.38, HBA 4, HBD 0, PSA 81.24, QED 0.64
Compound (SMILES): O=C(C1CCCN1C(=O)CCCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
InChIKey: JMPGEOYGXFCUQS-XJDOXCRVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain; value ranges from (44-110)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.59, ALogP 1.77, HBA 4, HBD 0, PSA 81.24, QED 0.56
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: AAECWYRBNLAANF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 596.78, ALogP 2.35, HBA 14, HBD 0, PSA 113.42, QED 0.22
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(OC)cc3)c3c2CCCC3)cc1
InChIKey: QBHFMNOQYWUXOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 333.43, ALogP 5.24, HBA 2, HBD 1, PSA 34.25, QED 0.71
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CO)CC2)C1
InChIKey: WZIKVIAQSUSDOQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.64, ALogP 0.22, HBA 6, HBD 5, PSA 163.14, QED 0.19
Compound (SMILES): CN(C(=O)c1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: MNLMPPNVJPYNBB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to compete with [3H]glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.2, ALogP 4.45, HBA 2, HBD 2, PSA 73.4, QED 0.72
Compound (SMILES): O=C(Nc1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1ccccc1
InChIKey: GNRXEFVISALVBN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to compete with [3H]glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.73, ALogP 3.77, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JMZSIRYUEMQBSO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.95, ALogP 5.3, HBA 2, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(C(F)(F)F)c3)CCC2)cc1
InChIKey: KMFSVMARBYQHSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 5.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1
InChIKey: OMWLEOXFHNLCJC-QGOAFFKASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 550.66, ALogP 4.89, HBA 5, HBD 2, PSA 100.63, QED 0.29
Compound (SMILES): Cc1ccc2cccc(OCc3c(/C=C/c4ccncc4)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3/C=C/c3ccncc3)c2n1
InChIKey: CCYWCCDLLZMAGA-SBSDBBAQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 775.91, ALogP 9.01, HBA 8, HBD 1, PSA 123.09, QED 0.11
Compound (SMILES): O=C(O)CN(C(=O)c1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: JTSBJUUGXLSFDP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to compete with [3H]glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.21, ALogP 3.9, HBA 3, HBD 3, PSA 110.7, QED 0.59
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: BVWNSRHZVHDVLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 476.67, ALogP 3.85, HBA 10, HBD 0, PSA 76.5, QED 0.45
Compound (SMILES): c1ccc(CN2Cc3c(-c4ccccc4)[nH]c(-c4ccccc4)c3C2)cc1
InChIKey: XPZIIJVAVYDHEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 350.47, ALogP 5.86, HBA 1, HBD 1, PSA 19.03, QED 0.49
Compound (SMILES): C[C@H]1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc(C(C)(C)c3ccccc3)c2)[C@H](C(=O)O)C1
InChIKey: ATSDWVIWUHFAGU-IUFWLTQMSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 557.72, ALogP 2.42, HBA 5, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): Fc1ccc(C2NC(c3ccc(F)cc3)c3ccccc32)cc1
InChIKey: ZUHCFEVGJOWEPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 307.34, ALogP 4.75, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccn3nccc23)CC1
InChIKey: CXWMHNWEROVFMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): OB(O)c1ccc(B(O)O)cc1
InChIKey: BODYVHJTUHHINQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 165.75
Compound (SMILES): OB(O)c1ccc(F)cc1
InChIKey: LBUNNMJLXWQQBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 139.92
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: CAAHFTSIXKSWPY-FSYRHIKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain membrane
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 512.61, ALogP 3.98, HBA 6, HBD 2, PSA 84.02, QED 0.38
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2CCC3)cc1
InChIKey: VBIMVLOIUBLUKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 295.33, ALogP 5.12, HBA 0, HBD 1, PSA 15.79, QED 0.68
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(OCC(=C)C(=O)OC)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4)C(=O)OC
InChIKey: OENOSKJZARWWAW-GULDIMLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain membrane
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 858, ALogP 4.63, HBA 12, HBD 3, PSA 152.25, QED 0.17
Compound (SMILES): CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: CAHCBJPUTCKATP-FAWZKKEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain membrane
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCCC2C(=O)N2CCCC2)c1
InChIKey: SEHMDCCJECUSPX-LIMDNCRJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain expressed
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.59, ALogP 1.71, HBA 5, HBD 0, PSA 98.31, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: YJYMXCFUNVLJOC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccnn23)CC1
InChIKey: XVKBKIBQGMWRDG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): OB(O)c1csc2ccccc12
InChIKey: QVANIYYVZZLQJP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 178.02
Compound (SMILES): CC(=O)c1ccc(B(O)O)s1
InChIKey: DCNMATSPQKWETQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 170
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(O)c2ncccc12
InChIKey: VNHOFPGOOLRCLG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): c1ccc([C@H]2N[C@H](c3ccccc3)c3ccccc32)cc1
InChIKey: MNWVQMKBLDPGPW-WOJBJXKFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 271.36, ALogP 4.47, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): c1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1
InChIKey: KTNZDKBUNJCAGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 259.35, ALogP 4.77, HBA 1, HBD 0, PSA 4.93, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccnn3c2)CC1
InChIKey: YZQXLVIDXVUDPY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacement.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): CC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CC(F)F)CC2)C1
InChIKey: AAFRZDWLMMZHGP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 563.12, ALogP 2.93, HBA 5, HBD 4, PSA 142.91, QED 0.2
Compound (SMILES): OB(O)[C@@H]1CCOC1
InChIKey: IRBSKLMCHCHFQE-SCSAIBSYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 115.92
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: HNBXPQHKNAVDFZ-WRPDIKACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 673.92, ALogP 3.26, HBA 9, HBD 6, PSA 175.9, QED 0.14
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CN(C)C)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: YWBICMHJWOGVGL-MCLUNMOSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 616.84, ALogP 2.36, HBA 7, HBD 4, PSA 131.44, QED 0.22
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1ccnc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: QYECWSWYOHXQPJ-WJUOLASASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 639.84, ALogP 2.7, HBA 8, HBD 4, PSA 146.02, QED 0.22
Compound (SMILES): c1ccc(-c2[nH]c(-c3ccccc3)c3c2CCCC3)cc1
InChIKey: UPVCGINOYOTKTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 273.38, ALogP 5.23, HBA 0, HBD 1, PSA 15.79, QED 0.66
Compound (SMILES): O=C(O)/C=C/c1ccc(B(O)O)cc1
InChIKey: IEMLKNHGGSYOMP-ZZXKWVIFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 191.98
Compound (SMILES): c1ccc(-c2[nH]c(-c3ccccc3)c3c2CCC3)cc1
InChIKey: QYSGPZTTXAXARH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 259.35, ALogP 4.84, HBA 0, HBD 1, PSA 15.79, QED 0.68
Compound (SMILES): CC1=C(C)Cc2c(c(-c3ccccc3)n(C)c2-c2ccccc2)C1
InChIKey: ACNHZSWLZCKIAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.44, ALogP 5.79, HBA 1, HBD 0, PSA 4.93, QED 0.53
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(-n4ccnc4)cc3)c3c2CCCC3)cc1
InChIKey: RULFVHVCCYMYFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.43, ALogP 5.55, HBA 2, HBD 1, PSA 33.61, QED 0.51
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-PYIJOLGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): O=C(C1CCCN1C(=O)CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
InChIKey: BIPIDUZOUMYISB-ZENAZSQFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain; value ranges from (59 - 100)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.54, ALogP 0.99, HBA 4, HBD 0, PSA 81.24, QED 0.67
Compound (SMILES): O=Cc1ccccc1B(O)O
InChIKey: DGUWACLYDSWXRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 149.94
Compound (SMILES): OB(O)c1cccc2ccccc12
InChIKey: HUMMCEUVDBVXTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 171.99
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2)C1
InChIKey: QRUHATKTTXZGEA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.58, ALogP 0.61, HBA 5, HBD 4, PSA 142.91, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccn3nccc3c2)CC1
InChIKey: CNARPAZVQVCVGJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Br)cn1)=C(/O)C1CC1
InChIKey: XJGRCOKNYUHRIO-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.13, ALogP 2.53, HBA 4, HBD 2, PSA 86.01, QED 0.51
Compound (SMILES): CON(C)C[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: MOPQPXUIKAEKHY-MCLUNMOSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 632.84, ALogP 2.3, HBA 8, HBD 4, PSA 140.67, QED 0.19
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: DSZGOKARGFBAHP-YVNNRUMDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 653.87, ALogP 2.78, HBA 8, HBD 4, PSA 146.02, QED 0.22
Compound (SMILES): CC1=C(C)Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2C1
InChIKey: GFJJQECNHHNDBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 299.42, ALogP 5.78, HBA 0, HBD 1, PSA 15.79, QED 0.58
Compound (SMILES): CC1Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2CC1C
InChIKey: PEIGDJODVZVECV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 301.43, ALogP 5.72, HBA 0, HBD 1, PSA 15.79, QED 0.62
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-XZWHSSHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for binding affinity against Melanocortin-4 receptor by displacing [125I]-NDP-alpha-MSH radioligand expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cn1nnnc1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IJYUZXAPJHBRJR-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for binding affinity against Melanocortin-4 receptor by displacing [125I]-NDP-alpha-MSH radioligand expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H](N)Cc3c[nH]cn3)CC2)c2ccccc21
InChIKey: CNEVNNMBIGDVSA-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for binding affinity against Melanocortin-4 receptor by displacing [125I]-NDP-alpha-MSH radioligand expressed in CHO cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 600.75, ALogP 2.5, HBA 6, HBD 3, PSA 141.49, QED 0.28
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4[C@](C)(O)CCC)[C@@H](C2)N(C)CC[C@]315)C(=O)OC
InChIKey: ORWZTKJMAQGECS-TVQXRLMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain membrane
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 509.64, ALogP 3.57, HBA 7, HBD 1, PSA 77.46, QED 0.33
Compound (SMILES): OB(O)c1cc2ccccc2o1
InChIKey: PKRRNTJIHGOMRC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 161.95
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)N1CCOCC1
InChIKey: BPEBMLZWOLEHJA-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 614.85, ALogP 3.34, HBA 8, HBD 4, PSA 124.02, QED 0.24
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cc[nH]n1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
InChIKey: UVIAMIQSBXZGNV-YVNNRUMDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 652.88, ALogP 2.68, HBA 7, HBD 5, PSA 150.89, QED 0.19
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
InChIKey: WJQFHRUDUDEEDW-YVNNRUMDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 652.88, ALogP 2.68, HBA 7, HBD 5, PSA 150.89, QED 0.19
Compound (SMILES): Clc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)c3c2CCCC3)cc1
InChIKey: NRAWDOUOQWSMJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.27, ALogP 6.53, HBA 0, HBD 1, PSA 15.79, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(N)c(I)c2)c2ccccn2)CC1
InChIKey: VYDQZPNGCJJVEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 557.44, ALogP 3.75, HBA 6, HBD 1, PSA 74.93, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3cc(F)c(F)c(F)c3)CCC2)cc1
InChIKey: DVFONKNOKNLESB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.37, ALogP 3.85, HBA 2, HBD 1, PSA 60.16, QED 0.85
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCC[C@H]2CO)C1
InChIKey: VHXKYJXXTFBZQG-NXYGQSRBSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.64, ALogP 0.36, HBA 6, HBD 5, PSA 163.14, QED 0.19
Compound (SMILES): CC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC[C@H]2CO)c1
InChIKey: ADQOBGGARMQZSK-BBQAJUCSSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 515.68, ALogP 1.7, HBA 5, HBD 4, PSA 151.11, QED 0.2
Compound (SMILES): CCCCc1ncc(CNc2ccccc2C(=O)O)n1Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2Cl)cc1
InChIKey: FFFCMSOLUADUNO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: The compound was evaluated for the inhibition of [125I]-Sar-AII binding to Angiotensin II receptor, type 1 from purified rat liver membranes.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 581.09, ALogP 5.36, HBA 7, HBD 3, PSA 130.39, QED 0.21
Compound (SMILES): CCCCc1ncc(CNc2cc(N=[N+]=[N-])ccc2C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OUSOYKNKOOGMSZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: The compound was evaluated for the inhibition of [125I]-Sar-AII binding to Angiotensin II receptor, type 1 from purified rat liver membranes.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.48, ALogP 5.22, HBA 6, HBD 3, PSA 153.21, QED 0.21
Compound (SMILES): O=Cc1ccc(B(O)O)cc1
InChIKey: VXWBQOJISHAKKM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 149.94
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCNC(=O)CCP(=O)(O)O)CC2)C1
InChIKey: PEYZWROTUVWOQI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 629.72, ALogP 0.3, HBA 7, HBD 7, PSA 229.54, QED 0.06
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCNC(=O)CCC(=O)O)CC2)C1
InChIKey: VKVBEQZWKRSUIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 593.75, ALogP 0.6, HBA 7, HBD 6, PSA 209.31, QED 0.1
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCCC)ccc2ccccc12
InChIKey: MFHWUULMDRTTFN-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Dissociation constant (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 484.6, ALogP 7.44, HBA 4, HBD 2, PSA 76.66, QED 0.24
Compound (SMILES): C/C=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UESNVTODOWTBGN-MXOBTGDISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.25, ALogP 3.56, HBA 3, HBD 2, PSA 73.12, QED 0.39
Compound (SMILES): N=CCC(O)CC1CCN(c2ccccc2Oc2ccccc2)CC1
InChIKey: MOVYLDZUBGRMTA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity against native Alpha-1A adrenergic receptor from rat hippocampus pretreated with chloroethylclonidine using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.45, ALogP 4.49, HBA 4, HBD 2, PSA 56.55, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-SJORKVTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity against native Alpha-1A adrenergic receptor from rat hippocampus pretreated with chloroethylclonidine using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): CC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCF)CC2)C1
InChIKey: DDNJWQZIYMDCCH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 545.13, ALogP 2.63, HBA 5, HBD 4, PSA 142.91, QED 0.2
Compound (SMILES): C=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UOMILQYBGRCGMX-KHPPLWFESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 282.22, ALogP 3.17, HBA 3, HBD 2, PSA 73.12, QED 0.39
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: IKNOIAXAHSRIGK-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIKey: WRNOKZVHIKETOO-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Dissociation constant (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.46, ALogP 6.25, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12
InChIKey: IACZHXNOMCVUJH-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Dissociation constant (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.55, ALogP 7.25, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cn1)=C(/O)C1CC1
InChIKey: XOVNVZLAHBIRPE-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.24, ALogP 2.78, HBA 4, HBD 2, PSA 86.01, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[te]2)CC1
InChIKey: OPCZQJWXLOJWEW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacement.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.12
Compound (SMILES): CCCCCCCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1
InChIKey: FKYSYPCWPQLHKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 514.71, ALogP 6.07, HBA 5, HBD 0, PSA 48.91, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1Br
InChIKey: ZNXVNCRTUGFDGC-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.17, ALogP 3.44, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1Cl
InChIKey: VYTUYOJUJYQVQO-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 276.72, ALogP 3.33, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: KHSWLMSHZNGFRT-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 242.28, ALogP 2.68, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccccc1)=C(/O)C1CC1
InChIKey: ODGYCRANMNGGJW-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 228.25, ALogP 2.37, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: SKBXAZQJXDJNFI-RMKNXTFCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 365.43, ALogP 3.03, HBA 4, HBD 4, PSA 86.38, QED 0.21
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1Cl
InChIKey: SXTQQPDWYZXAQK-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 276.72, ALogP 3.33, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccncc1)=C(/O)C1CC1
InChIKey: MVFWSEUEOADRKZ-KHPPLWFESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.24, ALogP 1.77, HBA 4, HBD 2, PSA 86.01, QED 0.47
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Cl)nc1)=C(/O)C1CC1
InChIKey: XAPLSVBFZJOCOL-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 263.68, ALogP 2.42, HBA 4, HBD 2, PSA 86.01, QED 0.38
Compound (SMILES): CCCC(=O)OCC(C)(C)CN1C(=O)[C@@H](CC(=O)N2CCC(CC(=O)O)CC2)O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc21
InChIKey: CIDGPTNWLTXSTK-AKGWNBJDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 673.2, ALogP 5.65, HBA 8, HBD 1, PSA 131.91, QED 0.27
Compound (SMILES): CCC(=O)OCC(C)(C)CN1C(=O)[C@@H](CC(=O)N2CCC(CC(=O)O)CC2)O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc21
InChIKey: DBSCBFZOBJQHFU-DLFZDVPBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 659.18, ALogP 5.26, HBA 8, HBD 1, PSA 131.91, QED 0.3
Compound (SMILES): CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCOC(CO)CO
InChIKey: SFYHQMUNGGRABY-RTWAWAEBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.59, ALogP 5.47, HBA 3, HBD 2, PSA 49.69, QED 0.3
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)/C(C#N)=C(\O)C1CC1
InChIKey: NOUQCTFSKJVTRS-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 276.72, ALogP 3.33, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): C=CC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: AGKHDTLDPDXPLY-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 296.25, ALogP 3.56, HBA 3, HBD 2, PSA 73.12, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/COCC(O)CO
InChIKey: IQRUWPCHSJLQDA-KPKJPENVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.33, ALogP 2.05, HBA 3, HBD 2, PSA 49.69, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(N=[N+]=[N-])c(I)c2)c2ccccn2)CC1
InChIKey: SGXXYVNIEVPPAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 583.43, ALogP 5.11, HBA 6, HBD 0, PSA 97.67, QED 0.16
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIKey: CMLUGNQVANVZHY-POURPWNDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 645.15, ALogP 4.87, HBA 8, HBD 1, PSA 131.91, QED 0.34
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)NCCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: XDMYGTWAYIOWAW-ZEQKJWHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 577.07, ALogP 3.96, HBA 7, HBD 3, PSA 134.63, QED 0.31
Compound (SMILES): O=C(c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: RXURJJZTXIFEIZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.94, ALogP 5.57, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CCCCCC[C@@H]1C[C@@H]1C#CCCCCCCCCOC(CO)CO
InChIKey: LTZXRJRLNIAMFU-RTWAWAEBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.56, ALogP 4.7, HBA 3, HBD 2, PSA 49.69, QED 0.31
Compound (SMILES): CCCCCC/C=C/C#CCCCCCCCCOC(CO)CO
InChIKey: UXQKBMNJCCZVIB-BQYQJAHWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A at 50 uM
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.53, ALogP 4.62, HBA 3, HBD 2, PSA 49.69, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(CCl)cc2)c2ccccn2)CC1
InChIKey: KLOBRFWPXGYONN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 465, ALogP 4.3, HBA 5, HBD 0, PSA 48.91, QED 0.47
Compound (SMILES): CNC(=O)c1sc2ccc(OC)cc2c1OC(C)C
InChIKey: WYKYJHPEZJYREM-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Tested for inhibition of E-selectin expression by ELISA at the dose of 30 uM
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.36, ALogP 3.06, HBA 4, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(F)cc3CCc3cccnc32)CC1
InChIKey: HVNPGDRVEITEIV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.41, ALogP 3.76, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c2ccccc12
InChIKey: XQURPZRCXFETDO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.33, ALogP 2.68, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(Nc1cc(CN2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: QKHOBVDZCSNCEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.48, ALogP 3.33, HBA 4, HBD 3, PSA 93.36, QED 0.74
Compound (SMILES): O=C(Nc1cc(CNC2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: USHHXZCACPUXMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.51, ALogP 3.77, HBA 4, HBD 4, PSA 102.15, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2cc(-c3ccccc3)ns2)c(=O)c2ccccc12
InChIKey: RQSXAKYHCNGAIH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.43, ALogP 3.2, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3O)nc(N)c12
InChIKey: UCHXFQZMOVKNLR-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.44, ALogP 4.61, HBA 5, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): Cc1sc(C(=O)CCl)cc1C(=O)CCl
InChIKey: GJRQVIGIYKVADY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.13, ALogP 2.9, HBA 3, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccsc1C(=O)CCl
InChIKey: HCEPFKMDXYBZCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 174.65, ALogP 2.48, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CCNc1ccnc2cc(Cl)ccc12
InChIKey: PNCCDVAQNRKHJR-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 206.68, ALogP 3.32, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): COCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: AOKZGGWSSNWWSS-GWMMUDDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 573.73, ALogP 3.2, HBA 8, HBD 5, PSA 138.38, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CO
InChIKey: YHXDKXSNJWEQRF-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 559.7, ALogP 2.54, HBA 8, HBD 6, PSA 149.38, QED 0.21