lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)cc1
InChIKey: SDAVSHBEXSOEJO-RCZVLFRGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.52, ALogP 3.8, HBA 3, HBD 1, PSA 65.64, QED 0.69
Compound (SMILES): CC(C)N1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: BIVDXKUVGNOBJF-WZONZLPQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.47, ALogP 2.99, HBA 4, HBD 1, PSA 74.87, QED 0.7
Compound (SMILES): CC(CCN1CCOCC1)C(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: BLLFPRAZTBIUIE-BFHWGTDASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 688.73, ALogP 3.88, HBA 7, HBD 2, PSA 125.12, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: QGAPVVCNCHLBSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 481.6, ALogP 4.51, HBA 4, HBD 1, PSA 69.72, QED 0.48
Compound (SMILES): NCC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: QTBGNRLZRPYIRJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.31, ALogP 1.94, HBA 3, HBD 2, PSA 67.48, QED 0.88
Compound (SMILES): CCN(CC)CNCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIKey: OEQQDJHWZBJNEH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.5, ALogP 3.37, HBA 4, HBD 1, PSA 30.87, QED 0.76
Compound (SMILES): CC(=O)NCSCC(NC(=O)OC(C)(C)C)C(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIKey: SBZYUWXWVROSHB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 557.69, ALogP 3.32, HBA 7, HBD 3, PSA 112.13, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: CMMCECAKOTWPQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 618.26, ALogP 5.28, HBA 3, HBD 2, PSA 89.26, QED 0.37
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: XTRJAENNSAJIAU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.53, ALogP 3.31, HBA 4, HBD 1, PSA 91.75, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)cc2)cc1
InChIKey: DNFKKMGBEKWECE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.53, ALogP 2.61, HBA 6, HBD 2, PSA 130.08, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3[N+](=O)[O-])cc2c1
InChIKey: QAPWWYPMDRXNKG-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.28, ALogP 3.32, HBA 4, HBD 1, PSA 85.23, QED 0.45
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: MVLNSZDNXAOLPJ-RGBJRUIASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.51, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): O=C1NCC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12
InChIKey: XHDLVMPUSXRZOS-FOIQADDNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.38, ALogP 1.87, HBA 4, HBD 2, PSA 83.66, QED 0.68
Compound (SMILES): CCCCN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: KYRHHTFKIXWPJS-NTKDMRAZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.49, ALogP 3.38, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-KKSFZXQISA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-HRAATJIYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): COc1ccc(CN2CCC(CCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)cc1
InChIKey: RRVRQLRWRWDWBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.47, ALogP 3.5, HBA 6, HBD 0, PSA 92.99, QED 0.38
Compound (SMILES): O=C(C1CCCCC1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: ALNLNNGVDVYQOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 404.6, ALogP 5.9, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: VIBWVJMPDIEOED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.47, ALogP 3.59, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): COC(=O)CC(NCC1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1
InChIKey: COAZJQLEWBNTGL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.54, ALogP 4.38, HBA 5, HBD 1, PSA 53.93, QED 0.55
Compound (SMILES): CC(C)COC(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIKey: ACRQLKKCZLFLPH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 383.47, ALogP 3.86, HBA 4, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): CC(=O)NCSCC(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIKey: LISBMPUWLYCAPY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 2.42, HBA 5, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)CCC(=O)OCc1ccccc1
InChIKey: JEJDPIGGWJSKQS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.55, ALogP 4.12, HBA 5, HBD 1, PSA 71, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1
InChIKey: POCJXXHQXGILLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 636.25, ALogP 5.42, HBA 3, HBD 2, PSA 89.26, QED 0.36
Compound (SMILES): N=C(N)N1CCC[C@H](C[C@@H](C=O)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: DATYERRDSFNBDN-AABGKKOBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.63, ALogP -0.22, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C(=N)N)C1O
InChIKey: GIJSEQPSPRTDPP-OLOUCDKRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 415.54, ALogP 0.39, HBA 5, HBD 5, PSA 131.54, QED 0.32
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)cc2)cc1
InChIKey: FNUQESAUEFWUCJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.55, ALogP 3.04, HBA 5, HBD 2, PSA 89.95, QED 0.46
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1
InChIKey: SRXJKOWUSBFUNU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.45, ALogP 2.17, HBA 7, HBD 1, PSA 117.78, QED 0.63
Compound (SMILES): Oc1nc(N2CCN(CCCC(O)c3ccc(F)cc3)CC2)ncc1F
InChIKey: PEPKQWOGJXYSSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.4, ALogP 2.1, HBA 6, HBD 2, PSA 72.72, QED 0.82
Compound (SMILES): CCCC(CCC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: DLZUOIIKMYLNAM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.36, ALogP 6.1, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CCC(COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MMQWCZIMBJFXSJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 394.31, ALogP 4.55, HBA 6, HBD 1, PSA 64.34, QED 0.66
Compound (SMILES): CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IERDGZPVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCCN2C(=O)c2cccc(C(=O)N3CCC[C@H]3C(=O)N3CCCC3)c2)CC1
InChIKey: HEULOFYLOQVHPW-LOSJGSFVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 581.71, ALogP 2.6, HBA 6, HBD 0, PSA 110.78, QED 0.54
Compound (SMILES): Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC4CC4)CC(=O)N23)cc1
InChIKey: VPAXWWQVTXRRSM-ZJSXRUAMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.49, ALogP 3.57, HBA 2, HBD 1, PSA 56.41, QED 0.73
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC4CC4)CC(=O)N23)cc1
InChIKey: OSVFAYJLSJLPQI-ZJSXRUAMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.49, ALogP 3.27, HBA 3, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): O=C(Nc1cccc2c1C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O)c1ccccc1
InChIKey: ZVWREYPHISEIQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 467.57, ALogP 4.84, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O)c1ccccc1
InChIKey: JEXADSKXZBGTNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 467.57, ALogP 4.84, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: IYQDVAQDSMLFBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 405.5, ALogP 3.54, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): COC(C(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F
InChIKey: MTGNVJNIHBKCLZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 499.51, ALogP 4.7, HBA 4, HBD 1, PSA 53.93, QED 0.5
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2C(=O)N1Cc1ccccc1
InChIKey: QOGJNLHYSHKWAO-JGKWMGOWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.48, ALogP 4.38, HBA 4, HBD 1, PSA 74.87, QED 0.47
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)C1O
InChIKey: CZYFQAJCCZGMEU-VIHIWDAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.58, ALogP -0.07, HBA 6, HBD 5, PSA 165.68, QED 0.28
Compound (SMILES): C[C@H](C(=O)N[C@H]1CCCC(C(=N)N)C1O)N1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: IIYJOJUVNZRQDO-JFWNRHRWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 493.63, ALogP 0.46, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): C[n+]1cccc(-c2c3ccc([nH]3)c(-c3cc4ccccc4[n+](C)c3)c3nc(c(-c4cc5ccccc5[n+](C)c4)c4nc(c(-c5cc6ccccc6[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: XMPFXCKBJQTJMA-LGTGJABGSA-J
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by mixed mechanism
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 829.02, ALogP 10.08, HBA 2, HBD 2, PSA 72.88, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1cccc(O)c1
InChIKey: ZWSMMQKRRVRXBA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 395.59, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.24
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: DSMNDHLPJLBMQV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 392.33, ALogP 5.34, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MYECNMPFUKBTDY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 404.35, ALogP 5.34, HBA 5, HBD 0, PSA 46.32, QED 0.56
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1Cc1ccccc1
InChIKey: IVDZIDZIKJFVPN-AJTFRIOCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.51, ALogP 3.78, HBA 4, HBD 1, PSA 74.87, QED 0.5
Compound (SMILES): CCOCC(COCC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: RSSZODSYFICCBP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 438.36, ALogP 4.57, HBA 7, HBD 1, PSA 73.57, QED 0.53
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCCCC1
InChIKey: CZSVZAQOYFBXEY-QFQXNSOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.53, ALogP 3.91, HBA 4, HBD 1, PSA 74.87, QED 0.63
Compound (SMILES): Nc1cccc2c1C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: VQMSAQJYFHAVFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.46, ALogP 3.17, HBA 4, HBD 1, PSA 66.64, QED 0.65
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(OC)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: VRGBKWBCJJVDLE-DENIHFKCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.45, ALogP 2.88, HBA 3, HBD 1, PSA 65.64, QED 0.75
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: PZJNCGONKIPEIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 363.46, ALogP 3.17, HBA 4, HBD 1, PSA 66.64, QED 0.65
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccc(Cl)cc3)oc(=O)c12
InChIKey: KAVMVYOXTABMCL-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.86, ALogP 3.83, HBA 6, HBD 1, PSA 89.27, QED 0.52
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OTJGAHJWYSLTDB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.47, ALogP 3.12, HBA 4, HBD 1, PSA 91.75, QED 0.64
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIKey: VOORVZQGMACJHE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.54, ALogP 3.61, HBA 5, HBD 1, PSA 91.75, QED 0.57
Compound (SMILES): Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(C(=O)C(=O)O)C2
InChIKey: NKTGQIQCKMXEOS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.93, ALogP 3.36, HBA 5, HBD 2, PSA 117.77, QED 0.44
Compound (SMILES): O=C(O)C(=O)C1Cc2cc([N+](=O)[O-])ccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: UJACCCBUXXMATQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.92, ALogP 3.68, HBA 6, HBD 1, PSA 134.89, QED 0.31
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)C(=O)N23)cc1
InChIKey: HYJGBNBJWNPYLA-DUSLRRAJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.4, ALogP 3.08, HBA 3, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC(=O)N1CCOCC1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: SGCUWGBREBTQMY-GZMMRYBBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase was determined at a dose of 25 mg/kg
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 570.56, ALogP 1.27, HBA 6, HBD 2, PSA 125.12, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1CCOCC1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: MTNKQDWREHXWGU-QRFGZVGRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase was determined at a dose of 50 mg/kg
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 527.53, ALogP 2.45, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): O=C1C[P@@](=O)(S)C[C@@H](C(=O)O)N1
InChIKey: XOESWLHGZQRKEB-ZWWCSAPESA-N
Target: Multifunctional protein CAD (SINGLE PROTEIN), Homo sapiens
UniProt: P27708
Assay: Compound ability to inhibit the catalytic activity of hamster Dihydroorotase (DHOase) expressed in Escherichia coli.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 209.16, ALogP -0.22, HBA 3, HBD 3, PSA 83.47, QED 0.41
Compound (SMILES): O=C1C[P@](=O)(S)C[C@@H](C(=O)O)N1
InChIKey: XOESWLHGZQRKEB-AGPWLVQFSA-N
Target: Multifunctional protein CAD (SINGLE PROTEIN), Homo sapiens
UniProt: P27708
Assay: Compound ability to inhibit the catalytic activity of hamster Dihydroorotase (DHOase) expressed in Escherichia coli.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 209.16, ALogP -0.22, HBA 3, HBD 3, PSA 83.47, QED 0.41
Compound (SMILES): CN(c1ccccc1)c1ccc2nc(N)nc(N)c2n1
InChIKey: DCDJNQRXMBHXRY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 266.31, ALogP 1.96, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LKRBPDRFLUMHAI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 378.43, ALogP 3.39, HBA 5, HBD 5, PSA 101.82, QED 0.41
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: KEQCCVPONRCORT-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 457.32, ALogP 4.15, HBA 5, HBD 5, PSA 101.82, QED 0.34
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: KQUODGYCTPWEAV-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 412.87, ALogP 4.04, HBA 5, HBD 5, PSA 101.82, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)cc1
InChIKey: SZAHZDWQDQKNTJ-WIYYLYMNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.43, ALogP 2.49, HBA 3, HBD 1, PSA 65.64, QED 0.75
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccc(C#N)c3)oc(=O)c12
InChIKey: AVOPNJYFZROGTB-SYTKJHMZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.42, ALogP 3.05, HBA 7, HBD 1, PSA 113.06, QED 0.53
Compound (SMILES): COc1cccc(C(=O)/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)c1
InChIKey: OOULXVFUPPJNIJ-GUOLPTJISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.44, ALogP 3.18, HBA 7, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CN23)cc1
InChIKey: AEIPBGWCBLFAEY-RSXGOPAZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.52, ALogP 4.49, HBA 3, HBD 1, PSA 48.57, QED 0.53
Compound (SMILES): CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: KRFMORRDBOXSSD-ZJSXRUAMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.51, ALogP 3.66, HBA 3, HBD 1, PSA 65.64, QED 0.69
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: HNKTZEFUHNHVJY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 645.22, ALogP 9.5, HBA 5, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(COc2ccccc2CC(=O)O)n3Cc2cccc(Cl)c2)S1
InChIKey: OQQODMMUYMQRLN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 661.22, ALogP 9.23, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: ZNUANCVWUTXVHL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 476.49, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.27
Compound (SMILES): Nc1nc(O)c2cc(CN(C=O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: QHUBQNFYSLRYQG-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Compound was evaluated for the inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.44, ALogP 1.13, HBA 8, HBD 5, PSA 196.04, QED 0.27
Compound (SMILES): C=CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(O)c2c1
InChIKey: ZDYSPUULHLHBBG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 479.49, ALogP 2.16, HBA 8, HBD 5, PSA 178.97, QED 0.26
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)Nc3ccccc3)oc(=O)c12
InChIKey: GJLOXKABHIEUJR-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.43, ALogP 2.93, HBA 6, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): CCCc1ccc(C(=O)c2cc3cc(OC)ccc3[nH]2)cc1
InChIKey: NHHBRNKYCLBKGJ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 4.36, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): CCc1ccc(C(=O)c2cc3cc(OC)ccc3[nH]2)cc1
InChIKey: BUARCNHTBQRYIL-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 3.97, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: VHVFXVABELLFGS-AQOJYXMDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase was determined at a dose of 50 mg/kg
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 528.52, ALogP 1.95, HBA 5, HBD 2, PSA 108.05, QED 0.47
Compound (SMILES): CN(c1ccc2nc(N)nc(N)c2n1)c1cccc2ccccc12
InChIKey: UFXLKGQUBCWMBK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 316.37, ALogP 3.11, HBA 6, HBD 2, PSA 93.95, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccc(Cl)cc3)ccc2n1
InChIKey: HJRUOZFNPQVNSF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 286.73, ALogP 2.59, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)NC(=O)N23)cc1
InChIKey: UUGJCBHFCZZVHI-AEFFLSMTSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.37, ALogP 2.74, HBA 3, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c(n(C)c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O
InChIKey: ZBQSUATWBDAJKO-YADHBBJMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.51, ALogP 4.27, HBA 4, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c(n(C)c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O
InChIKey: ZBQSUATWBDAJKO-FGZHOGPDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.27, HBA 4, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIKey: NSGKEWJWQBIYHL-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 477.51, ALogP 3.84, HBA 4, HBD 2, PSA 91.22, QED 0.46
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)CCCc2cccc(C(=O)O)c2)c1
InChIKey: GLLBDVNYTOOCRR-OZXSUGGESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.55, ALogP 4.34, HBA 4, HBD 3, PSA 119.29, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)cc1
InChIKey: JMMASICKARBGBA-LXKVQUBZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 412.47, ALogP 3.57, HBA 7, HBD 1, PSA 98.5, QED 0.47
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccc(OC)c(OC)c3OC)cc2c1
InChIKey: CMCXBPVNGMMGFC-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 3.43, HBA 5, HBD 1, PSA 69.78, QED 0.7
Compound (SMILES): COc1cc(C(=O)c2cc3cc(C)ccc3[nH]2)cc(OC)c1OC
InChIKey: NBBXZKPKZILEFD-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 325.36, ALogP 3.73, HBA 4, HBD 1, PSA 60.55, QED 0.73
Compound (SMILES): COc1ccc(OC)c(Nc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: ZLLWSTDBZRDUAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 312.33, ALogP 1.95, HBA 8, HBD 3, PSA 121.2, QED 0.67
Compound (SMILES): Fc1ccc(/C=C(\CCN2CCN(c3ncc(F)cn3)CC2)c2ccc(F)cc2)cc1
InChIKey: LHHHTHPGNCCTBY-HMMYKYKNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 424.47, ALogP 4.65, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): Fc1ccc(/C=C(\CCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: GWZMKOHHPGERJI-DYTRJAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 406.48, ALogP 4.51, HBA 4, HBD 0, PSA 32.26, QED 0.56
Compound (SMILES): COc1ccc(Sc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: JDLGSXBQAWNEAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.36, ALogP 2.35, HBA 7, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(O)cc1
InChIKey: YSOGPKZWDUJRGP-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 409.61, ALogP 7.15, HBA 2, HBD 2, PSA 49.33, QED 0.22
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccncc3)N2C1=O
InChIKey: MCKYWXAYWISPGY-UYAOXDASSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.44, ALogP 3.64, HBA 3, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccccc3[N+](=O)[O-])oc(=O)c12
InChIKey: UDCRCFYLKFOLEO-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.41, ALogP 3.08, HBA 8, HBD 1, PSA 132.41, QED 0.28
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@H](C#N)COCc1cccc(C(=O)O)c1
InChIKey: VDRWKUPAXMUPEL-PKTZIBPZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 465.55, ALogP 3.14, HBA 5, HBD 3, PSA 128.52, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIKey: OHMFSOBANZGQOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 547.38, ALogP 3.04, HBA 7, HBD 3, PSA 144.14, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl
InChIKey: YXKWZNPGDUOFQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 802.29, ALogP 5, HBA 6, HBD 3, PSA 166.49, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: BMMHZWGVPJWRIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 646.32, ALogP 5, HBA 3, HBD 2, PSA 89.26, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: OLBKOZFZLNMNAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 633.28, ALogP 4.79, HBA 4, HBD 3, PSA 101.29, QED 0.26
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(OC)c3[N+](=O)[O-])cc2c1
InChIKey: CDNPBXPPVACBKZ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.31, ALogP 3.32, HBA 5, HBD 1, PSA 94.46, QED 0.44
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)C(=O)N23)cc1
InChIKey: HYJGBNBJWNPYLA-IEBWSBKVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.4, ALogP 3.08, HBA 3, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: DAKLDSPBFTXLRD-OTKIHZFJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase was determined at a dose of 100 mg/kg
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 737.14, ALogP 4.11, HBA 7, HBD 3, PSA 158.82, QED 0.28
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: KSYIRSOWLBIKEJ-NHNZYLEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 668.68, ALogP 2.36, HBA 7, HBD 2, PSA 142.19, QED 0.35
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)nc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: ZPTPBHGEHFXVCJ-YSTUSHMSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 633.61, ALogP 2.21, HBA 7, HBD 2, PSA 138.01, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1
InChIKey: OHRYCEHSEHQRKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 617.48, ALogP 2.15, HBA 9, HBD 3, PSA 178.28, QED 0.36
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: PGOBNHISRNCKSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.32, ALogP 0.79, HBA 7, HBD 1, PSA 124.48, QED 0.63
Compound (SMILES): CC(C)(CC(=O)N1CCC[C@H]1C(=O)N1CCCC1)CC(=O)N1CCC[C@H]1C(=O)N1CCCC1
InChIKey: PWQSIRGIHITFJQ-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.62, ALogP 2.02, HBA 4, HBD 0, PSA 81.24, QED 0.61
Compound (SMILES): CC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)CO)c1
InChIKey: ZKACQIKOUQHCSH-NJYVYQBISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.54, ALogP 1.04, HBA 6, HBD 1, PSA 115.3, QED 0.67
Compound (SMILES): O=C(CO)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)C2CCCC2)c1
InChIKey: HSAFMJCPYNPNLN-SMIHKQSGSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 523.63, ALogP 2.21, HBA 6, HBD 1, PSA 115.3, QED 0.59
Compound (SMILES): COc1cccc(C(=O)c2cc3cc(C)ccc3[nH]2)c1
InChIKey: LCHKXVSABGJONK-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 3.72, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): N#C[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)c2ccccc2)c1
InChIKey: AUPQKZYRWWBDRV-SDHSZQHLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 498.58, ALogP 3.29, HBA 5, HBD 0, PSA 101.79, QED 0.59
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: YPDSGRXUCSJNAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 677.29, ALogP 10.05, HBA 6, HBD 1, PSA 64.35, QED 0.14
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: GUALIRHXAJQRKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 661.22, ALogP 9.34, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): CC1Cc2c(OCc3ccccn3)ccc3c2c(c(CSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: UEWUUNANMOHXIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 587.17, ALogP 8.34, HBA 6, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: LPMLUKYEDMRFFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.91, ALogP 3.65, HBA 4, HBD 1, PSA 58.1, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccc4ccccc4c3)ccc2n1
InChIKey: LAFXRCGOBLGDFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 3185 nM (pChEMBL 5.5)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccccc1O
InChIKey: QVZOWUCARQBOOX-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 395.59, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.18