lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCn2ccnc2O)cc1OC1CCCC1
InChIKey: MGTUKAXIASFQAT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 109.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 302.37, ALogP 3.16, HBA 5, HBD 1, PSA 56.51, QED 0.89
Compound (SMILES): COc1ccc(C(C)C(C)n2ccnc2O)cc1OC1CCCC1
InChIKey: SGNLRQFLGSPLNI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 330.43, ALogP 4.28, HBA 5, HBD 1, PSA 56.51, QED 0.86
Compound (SMILES): CNCCCC1c2ccccc2Cc2ccccc21
InChIKey: HMWYNGSUVFCIHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 251.37, ALogP 3.72, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): NCCCC1c2ccccc2Cc2ccccc21
InChIKey: AUTKMGMMFJXIDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 237.35, ALogP 3.46, HBA 1, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): c1ccc(CNCC2c3ccccc3Cc3ccccc32)cc1
InChIKey: PJLWLZAKVLPHRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 299.42, ALogP 4.51, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C[N+](C)(C)CC1c2ccccc2Cc2ccccc21
InChIKey: XQPVDYZHVQVGKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.38, ALogP 3.43, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): c1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QZYPZMPVLWCVLI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 384.57, ALogP 5.67, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): COC(=O)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ZNYMHPBIOCZAJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 443.59, ALogP 5.88, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3ccc(-c4ccc5ccccc5c4)cc3)CC2)c2ccccc2)cc1
InChIKey: RDRBURWAZXJPSR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.71, ALogP 8.92, HBA 2, HBD 0, PSA 12.47, QED 0.2
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIKey: AJFQVKUJEYTCQF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.42, ALogP 0, HBA 6, HBD 1, PSA 108.82, QED 0.73
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIKey: UVSVKNSUELWONQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.38, ALogP -0.35, HBA 5, HBD 2, PSA 91.75, QED 0.68
Compound (SMILES): COc1ccc(C(C)(O)Cn2ccnc2O)cc1OC1CCOC1
InChIKey: ZXQQYCBSDUCBIN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.37, ALogP 1.67, HBA 7, HBD 2, PSA 85.97, QED 0.84
Compound (SMILES): CC(CS)C(=O)NCC(=O)O
InChIKey: VXOCIBBWDLKODX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 177.22, ALogP -0.25, HBA 3, HBD 3, PSA 66.4, QED 0.52
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C1CC1
InChIKey: OQXFHYHUXJEPQI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.66
Compound (SMILES): CC(CS)C(=O)N(C1CC1)C(C)C(=O)O
InChIKey: BYBJCHVFRDVJIG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 231.32, ALogP 1.02, HBA 3, HBD 2, PSA 57.61, QED 0.69
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C(C)C
InChIKey: RRZVPWHNKNXYNI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 261.34, ALogP 1.22, HBA 4, HBD 1, PSA 74.68, QED 0.78
Compound (SMILES): CC(CS)C(=O)N(C)CC(=O)O
InChIKey: KHXJUBSGGXLCFM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 191.25, ALogP 0.1, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1cccc(Br)c1
InChIKey: KTOVMENFQHMDCE-SNXGKTBFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 813.05, ALogP 7.6, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C(F)=C/c1ccccc1
InChIKey: JAHUBVPBDHAKRF-MEPVUFHQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 752.14, ALogP 7.13, HBA 3, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)N1Cc2c(cc(I)c(OCc3ccc(Cl)cc3Cl)c2I)C[C@H]1C(=O)O
InChIKey: MHBZHSDURLOHON-ARKLPKAPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 748.18, ALogP 7.22, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C1CCCCC1
InChIKey: DJTUXLGDNAMVJS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 301.41, ALogP 2.15, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CCCc1nc2c(C)c(NC(=O)c3ccccc3)cnc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: WGFOETKPMPCUOG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity at Angiotensin II type 2 receptor.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 653.81, ALogP 7.12, HBA 8, HBD 2, PSA 132.28, QED 0.15
Compound (SMILES): COc1cccc(COc2c(I)cc3c(c2I)CN(C(=O)/C=C/c2ccc(C)cc2)[C@H](C(=O)O)C3)c1
InChIKey: OHJPGHNVIOAROE-LTDXDOBXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 709.32, ALogP 5.84, HBA 4, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): COc1ccc(C(C)(F)Cn2ccnc2O)cc1OC1CCOC1
InChIKey: IDRCNGCIZNSRDJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 336.36, ALogP 2.65, HBA 6, HBD 1, PSA 65.74, QED 0.88
Compound (SMILES): COc1ccc(C(F)Cn2ccnc2O)cc1OC1Cc2ccccc2C1
InChIKey: HXCANBPCZKWFKE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 368.41, ALogP 3.85, HBA 5, HBD 1, PSA 56.51, QED 0.72
Compound (SMILES): CN(C)CC1c2ccccc2Cc2ccccc21
InChIKey: FCRIMCQUUZFBDN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 237.35, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C(C)C
InChIKey: CXBHQULQNOOTII-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 219.31, ALogP 0.87, HBA 3, HBD 2, PSA 57.61, QED 0.67
Compound (SMILES): CC(=O)SCC(C)C(=O)N(C1CC1)C(C)C(=O)O
InChIKey: CRDMFZWREHGQQK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.35, ALogP 1.37, HBA 4, HBD 1, PSA 74.68, QED 0.79
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C1CC1
InChIKey: IUFNBYIQGPSJHJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 259.33, ALogP 0.98, HBA 4, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): CCCCCN(C(=O)NC)c1ccc2nc(CCCC)n(Cc3ccc(NC(=O)c4c(Cl)ccc(Cl)c4C(=O)O)cc3)c2c1
InChIKey: ZHWGRXBJGUEATA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ki value was evaluated against Angiotensin II receptor, type 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 638.6, ALogP 8.02, HBA 5, HBD 3, PSA 116.56, QED 0.13
Compound (SMILES): O=C(O)CCCNCCC=C(c1ccccc1)c1ccccc1
InChIKey: DLMKJDQICYKGKI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of Norepinephrine uptake from rat diencephalon-midbrain
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 309.41, ALogP 3.96, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccccc2o1
InChIKey: XQPLSRIVWYASED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 481.75, ALogP 9.76, HBA 4, HBD 0, PSA 35.26, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2ccccc2s1
InChIKey: POGORCUEFQCNLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.84, ALogP 10.62, HBA 4, HBD 0, PSA 22.12, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccccc2s1
InChIKey: ZZPPQIWDRXQLSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 497.81, ALogP 10.23, HBA 4, HBD 0, PSA 22.12, QED 0.13
Compound (SMILES): CN1C[C@H](COC(=O)C2CCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIKey: QVAWMENYSDOTQR-PNKRBHSKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Partial agonism at 5-HT2A receptor was evaluated in presence of ketanserin (3-10 nM) in isolated rat tail artery
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 336.44, ALogP 3.38, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccccc3F)c(I)c2CN1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: PFXRGGRXDLOBFX-IMAOXBOFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 752.15, ALogP 6.97, HBA 3, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1CCCC1)C(=O)C(F)(F)F
InChIKey: JGFRTWUNQNCPOP-KEKNWZKVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 527.58, ALogP 3.98, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCC(N)=O
InChIKey: OTSNJPKIYDJHBN-ZXYZSCNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 787.95, ALogP 0.05, HBA 9, HBD 9, PSA 281.67, QED 0.03
Compound (SMILES): O=C(O)C1Cc2cc(I)c(OCc3c(Cl)cccc3Cl)c(I)c2CN1C(=O)C1CCCC1
InChIKey: ZDZCXHFHUVCTJE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 700.14, ALogP 6.31, HBA 3, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): O=C(O)C1CN(CCC=C(c2ccccc2)c2ccccc2)CCC1O
InChIKey: HNWMKJPGUCBWRA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of Norepinephrine uptake from rat diencephalon-midbrain
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 351.45, ALogP 3.28, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2cc(OC(F)F)ccc2[nH]1
InChIKey: BCTWKCAGYHCLGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.8, ALogP 10.49, HBA 4, HBD 1, PSA 47.14, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2cc(OC)ccc2[nH]1
InChIKey: XFPJDRLGSHBKAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.79, ALogP 9.51, HBA 4, HBD 1, PSA 47.14, QED 0.13
Compound (SMILES): NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: CUVDOGAGFNNORD-AUEPDCJTSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.82, ALogP 2.83, HBA 5, HBD 3, PSA 114.01, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: TUBYWDWGXYYLBQ-AAPLJLPUSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.5, ALogP 4.97, HBA 3, HBD 3, PSA 111.9, QED 0.18
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccccc3F)c(I)c2CN1C(=O)/C=C/c1cccc(Cl)c1
InChIKey: UYLNUFDKUZRVHC-UVIRAJKCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 717.7, ALogP 6.32, HBA 3, HBD 1, PSA 66.84, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)CN(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F
InChIKey: RQXIQVUZDDRRFA-ZVAWYAOSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.49, ALogP 2.67, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2ccccc2[nH]1
InChIKey: YFMMHFHWFUWCJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 494.79, ALogP 9.89, HBA 3, HBD 1, PSA 37.91, QED 0.13
Compound (SMILES): Nc1ncnc2c1ccn2C1CCC(O)C1O
InChIKey: ZBLFXLSZACFGJX-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.26, ALogP 0.07, HBA 6, HBD 3, PSA 97.19, QED 0.65
Compound (SMILES): c1ccc(-c2c(SSc3[nH]c4ccccc4c3-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: OOMNEOSPLONJPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.62, ALogP 8.78, HBA 2, HBD 2, PSA 31.58, QED 0.26
Compound (SMILES): NOCC(=O)O
InChIKey: NQRKYASMKDDGHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 91.07, ALogP -1.04, HBA 3, HBD 2, PSA 72.55, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccccc3F)c(I)c2CN1C(=O)CCc1ccccc1
InChIKey: LDLJGMOOCVGMPN-QFIPXVFZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 685.27, ALogP 5.58, HBA 3, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): C[C@H](O)[C@H]1[C@@H](CO)C[C@H]2CCCC[C@@H]2[C@H]1/C=C/[C@H]1CCC[C@H](C)N1C
InChIKey: VPLZUHNLPZRDQE-RRAGSXFASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with human muscarinic receptor sequence using radioligand [3H]quinuclidinyl benzilate ([3H]QNB)
Measurement: Kd = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 349.56, ALogP 3.85, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: SCFWZUGDYKJJFM-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.46, ALogP 4.99, HBA 5, HBD 3, PSA 130.36, QED 0.27
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)[nH]n1)C1Cc2ccccc2C1
InChIKey: FNOBRYJBLINUSY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 303.37, ALogP 3.43, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): Cn1c(SSc2c(C(=O)NCC(O)CO)c3ccccc3n2C)c(C(=O)NCC(O)CO)c2ccccc21
InChIKey: KPBMHVLQNHPHLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 558.68, ALogP 1.64, HBA 10, HBD 6, PSA 148.98, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: PHNLFNFZXYQSRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 525.76, ALogP 9.41, HBA 5, HBD 1, PSA 81.05, QED 0.07
Compound (SMILES): CC/C=C/C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCO
InChIKey: BSEHZAIYCIVZNE-SVQCLFHDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.49, ALogP 4.46, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): Cn1c(SSc2c(C(=O)NCC(=O)O)c3ccccc3n2C)c(C(=O)NCC(=O)O)c2ccccc21
InChIKey: MWSDPGNRCYVMGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.6, ALogP 3.1, HBA 8, HBD 4, PSA 142.66, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCC
InChIKey: LLSIFHDREVFSBI-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.63, ALogP 7.44, HBA 1, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2)cc1
InChIKey: BQZVTABXTKMTBQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 361.45, ALogP 4.22, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: YNRZQOBDEJVEFW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.77, ALogP 3.91, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+]
InChIKey: CNDWXGHSFDCOBZ-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.42, ALogP 3.63, HBA 3, HBD 3, PSA 111.9, QED 0.46
Compound (SMILES): CC(C)=CCc1ccccc1Oc1cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c1.[K+].[K+].[K+]
InChIKey: ITTCKOGBHCSXOI-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.48, ALogP 4.7, HBA 4, HBD 3, PSA 121.13, QED 0.27
Compound (SMILES): O=C(OC[C@H](CO)OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIKey: YIBHDAKUJGXPLH-UNHHQYQHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12,13-dibutyrate from protein kinase C alpha
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.56, ALogP 3.87, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): O=C(Nc1cc(-c2ccc(Cl)cc2)n[nH]1)C1Cc2ccccc2C1
InChIKey: KPCZQZCMHFPJAP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 337.81, ALogP 4.08, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): C=C(CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)O)(COC1=O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: OXFZSUIJRJPEJF-DRWMRNJDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory concentration against squalene synthase from male rat liver microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.49, ALogP 0.53, HBA 10, HBD 4, PSA 203.19, QED 0.23
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1C
InChIKey: ROIODKFPKIFWND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.56, ALogP 4.17, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCO
InChIKey: YDKRGMXLBRWZJR-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.59, ALogP 5.91, HBA 2, HBD 2, PSA 49.33, QED 0.22
Compound (SMILES): O=C(C#Cc1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: QTTGTNNZAWORTH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 434.45, ALogP 4.15, HBA 5, HBD 1, PSA 71.89, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: NJMROBZSRXDBRH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 424.46, ALogP 4.34, HBA 5, HBD 1, PSA 71.89, QED 0.53
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)OCO3)N(C/C=C/c1ccccc1)C2
InChIKey: CYBPJTIFGMMOIV-RMKNXTFCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 422.48, ALogP 5.29, HBA 5, HBD 1, PSA 54.82, QED 0.48
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: FHUOADKWURAAFC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.51, ALogP 4.1, HBA 6, HBD 1, PSA 88.96, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(CC)CC
InChIKey: LOZCJJDEBAPQGP-AILJCPQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.67, ALogP 6.59, HBA 2, HBD 1, PSA 32.34, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)C(O)c1ccccc1
InChIKey: CDKAMGZLXLOSQF-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.67, ALogP 7.37, HBA 2, HBD 2, PSA 49.33, QED 0.2
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3c(Cl)cccc3Cl)c(I)c2CN1C(=O)/C=C/c1cccc(Cl)c1
InChIKey: XZMZMXOSUQBBKE-DORXLWPQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 768.6, ALogP 7.49, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3c(Cl)cccc3Cl)c(I)c2CN1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: MGCRHWARPISENM-HVPBSWBLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 803.05, ALogP 8.14, HBA 3, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): O=C(OCc1ccncc1)N1Cc2c(nc3ccccc3c2O)[C@@H]1c1ccc2c(c1)OCO2
InChIKey: LIXPPXSXJKCWIR-QHCPKHFHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 441.44, ALogP 4.31, HBA 7, HBD 1, PSA 94.01, QED 0.51
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](COC(=O)C3CCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: LBYNXTNAMVIVHQ-WESJEBRKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 380.53, ALogP 4.53, HBA 4, HBD 0, PSA 34.47, QED 0.73
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)C(O)OC2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WYSCXCRVWWOBFD-WQBSVHSCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory concentration against squalene synthase from male rat liver microsomes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 554.5, ALogP -0.36, HBA 11, HBD 6, PSA 226.58, QED 0.15
Compound (SMILES): CC/C=C/C/C=C\C/C=C\CCCCCCCCCC(=O)NCCO
InChIKey: IGERBKTWMBMXMC-NSAMXNATSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.56, ALogP 5.46, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): O=C(O)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: RBSRTJKBLCCGPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro transcriptional activation of peroxisome proliferator activated alpha-receptor (PPAR) expressed in CV-1 cells
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.73, ALogP 4.18, HBA 3, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): CN(C(=O)c1c(SSc2c(C(=O)N(C)c3ccccc3)c3ccccc3n2C)n(C)c2ccccc12)c1ccccc1
InChIKey: TVCIQZVHRQGTLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.02, HBA 6, HBD 0, PSA 50.48, QED 0.18
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3c(Cl)cccc3Cl)c(I)c2CN1C(=O)c1cccnc1Cl
InChIKey: ZOGFCGGCCRDFHE-SFHVURJKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 743.55, ALogP 6.48, HBA 4, HBD 1, PSA 79.73, QED 0.24
Compound (SMILES): O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
InChIKey: RXSVYGIGWRDVQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat histidine tagged FAAH expressed in Escherichia coli by coumarin ester substrate fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 394.52, ALogP 4.64, HBA 6, HBD 2, PSA 101.38, QED 0.34
Compound (SMILES): Cn1c2c(c(=O)c3ccccc31)CN(C(=O)OCc1ccncc1)C2c1ccc2c(c1)OCO2
InChIKey: JFFLDLFNIZRVMA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.47, ALogP 3.9, HBA 7, HBD 0, PSA 82.89, QED 0.47
Compound (SMILES): O=C(OCc1ccncc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: LIXPPXSXJKCWIR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 441.44, ALogP 4.31, HBA 7, HBD 1, PSA 94.01, QED 0.51
Compound (SMILES): O=C(OCc1ccncc1)N1Cc2c(nc3ccccc3c2O)[C@H]1c1ccc2c(c1)OCO2
InChIKey: LIXPPXSXJKCWIR-HSZRJFAPSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human Phosphodiesterase 5
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 441.44, ALogP 4.31, HBA 7, HBD 1, PSA 94.01, QED 0.51
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](COC(=O)C3CCCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: QELNZWZXQYVTAT-OPOBFGNYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 394.56, ALogP 4.92, HBA 4, HBD 0, PSA 34.47, QED 0.69
Compound (SMILES): CCOc1c(Br)cc(C)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: BIPPRDKHVXKAER-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 444.37, ALogP 5, HBA 5, HBD 3, PSA 66.41, QED 0.41
Compound (SMILES): CCOc1c(Br)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: WVOMXHBUPWHREX-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 556.24, ALogP 5.3, HBA 5, HBD 3, PSA 66.41, QED 0.25
Compound (SMILES): Oc1cc(NCCCNCc2cc(Br)cc(I)c2)nc2ccccc12
InChIKey: ITVZWSVEAMQSDF-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 512.19, ALogP 4.9, HBA 4, HBD 3, PSA 57.18, QED 0.31
Compound (SMILES): CCOc1c(I)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: LWIWZOCBWMDGNC-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 556.24, ALogP 5.3, HBA 5, HBD 3, PSA 66.41, QED 0.25
Compound (SMILES): CCOc1c(Br)cc(S(C)(=O)=O)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: QIUUTRLVASLLAJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.44, ALogP 4.1, HBA 7, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): CCOc1c(Br)cc([S+](C)[O-])cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: DFQHTYMJYXEPMT-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.44, ALogP 4.43, HBA 6, HBD 3, PSA 89.47, QED 0.29
Compound (SMILES): O=C(Nc1cc(-c2cccc(Cl)c2)n[nH]1)C1Cc2ccccc2C1
InChIKey: IKFYKBXVUWCIGV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.81, ALogP 4.08, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)([O-])[O-])P(=O)([O-])O.[Na+].[Na+].[Na+]
InChIKey: KSKQDVSYYQHCND-AAPLJLPUSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 408.41, ALogP 5.26, HBA 2, HBD 4, PSA 115.06, QED 0.2
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)/C=C/c1cccc(Cl)c1
InChIKey: QMXHRIQSBVOFJB-DORXLWPQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 767.71, ALogP 7.2, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)CCc1ccccc1
InChIKey: QPXCOAKRFBJAJQ-QFIPXVFZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 735.28, ALogP 6.46, HBA 3, HBD 1, PSA 66.84, QED 0.28
Compound (SMILES): Oc1cc(NCCCNCc2ccc(Cl)cc2Cl)nc2ccccc12
InChIKey: KDZANJULSATPQT-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.29, ALogP 4.84, HBA 4, HBD 3, PSA 57.18, QED 0.52
Compound (SMILES): CCOc1c(Br)cc(C#N)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: NEMATKSPKXWIKZ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 455.36, ALogP 4.57, HBA 6, HBD 3, PSA 90.2, QED 0.41
Compound (SMILES): CCOc1c(Cl)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: DQASVZXKQMSYJO-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 415.92, ALogP 4.59, HBA 6, HBD 3, PSA 75.64, QED 0.42
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: VKUTWQSEJIUYBK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 361.83, ALogP 5.06, HBA 2, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): O=C(Nc1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccccc1
InChIKey: BHJKTBUGWNYLLO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.75, ALogP 3.98, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)[nH]n1)C1Cc2ccc3ccccc3c2C1
InChIKey: LOMXCXVWHDXWAC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 354.41, ALogP 3.98, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2c(SSc3c(C(=O)NCc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIKey: JZYBVZISBBJZHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 706.85, ALogP 6.9, HBA 10, HBD 2, PSA 120.66, QED 0.11
Compound (SMILES): O=C(COc1c(I)cc2c(c1I)CN(C(=O)/C=C/c1ccccc1Cl)[C@H](C(=O)O)C2)OCc1ccccc1
InChIKey: QYOCICJOJPWOPI-YSESTWPTSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 757.75, ALogP 5.72, HBA 5, HBD 1, PSA 93.14, QED 0.18
Compound (SMILES): CSCCCN(CC(=O)O)C(=O)C(C)CSC(C)=O
InChIKey: CULZBNYMCVLGBF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.44, ALogP 1.57, HBA 5, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3c(Cl)cccc3Cl)c(I)c2CN1C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: XCDKAPPLBHAEDV-DORXLWPQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 802.15, ALogP 7.85, HBA 3, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): CC(=O)c1c(SSc2c(C(C)=O)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: TTWGTAOWALLDCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 408.55, ALogP 5.87, HBA 6, HBD 0, PSA 44, QED 0.31
Compound (SMILES): O=C(Nc1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccc2ccccc2c1
InChIKey: PWQBPYMRTDMNLS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.81, ALogP 5.14, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): Cn1c(SSc2c(C(=O)NCc3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)NCc2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: DNHRXRSIPPWDII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 678.79, ALogP 6.73, HBA 8, HBD 4, PSA 142.66, QED 0.11
Compound (SMILES): CC(C)n1cc2c3c(cccc31)C1=C[C@@H](COC(=O)C3CCCCCC3)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: GTEOVBGCVVNLHJ-KEOCXEIGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Effectiveness of compound in blocking 5-hydroxytryptamine 2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 420.6, ALogP 5.61, HBA 4, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2Cc3c(cc(I)c(OCc4cccc(C(F)(F)F)c4)c3I)C[C@H]2C(=O)O)cc1
InChIKey: SPYKZDJVVJJOAU-ZUTVHTERSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 747.29, ALogP 6.85, HBA 3, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)/C=C/c1ccc2cc1OCO2
InChIKey: QVCHOZHWFWHATD-HVPBSWBLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 777.27, ALogP 6.27, HBA 5, HBD 1, PSA 85.3, QED 0.23
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: UPEZQPMUYZATJA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 287.38, ALogP 1.76, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): O=C(COc1c(I)cc2c(c1I)CN(C(=O)/C=C/c1ccccc1Br)[C@H](C(=O)O)C2)OCc1ccccc1
InChIKey: OHFPYKNIFGYNKP-YSESTWPTSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 802.2, ALogP 5.83, HBA 5, HBD 1, PSA 93.14, QED 0.18