lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO
InChIKey: BSRIIAAKUJTNQY-MCRVVNTDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.29, ALogP -3.87, HBA 8, HBD 7, PSA 165.5, QED 0.25
Compound (SMILES): CCNC(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ALOJVGUWCBVTJT-NBEYISGCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 273.29, ALogP -2.45, HBA 6, HBD 5, PSA 133.91, QED 0.36
Compound (SMILES): CNC(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: BYPNLSIVLZHYFY-UIISKDMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 259.26, ALogP -2.84, HBA 6, HBD 5, PSA 133.91, QED 0.35
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: HVSTYIIEVDSSJN-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 391.47, ALogP -0.11, HBA 6, HBD 4, PSA 125.12, QED 0.46
Compound (SMILES): N[C@@H](CCS(N)(=O)=O)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: KUYOUTPLMDMUJP-LUKYLMHMSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 528.61, ALogP -1.74, HBA 9, HBD 8, PSA 230.59, QED 0.14
Compound (SMILES): N[C@@H](CCS(N)(=O)=O)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: SOAVLPMWJJWLGT-NEWJYFPISA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 617.75, ALogP -0.51, HBA 9, HBD 8, PSA 222.39, QED 0.1
Compound (SMILES): CC[C@@H](C)[C@H](NCC(S)C(N)CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: VGZDDFYZZJFSCX-VYBQALIZSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 442.56, ALogP -1.66, HBA 8, HBD 7, PSA 201.91, QED 0.15
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(S)[C@@H](N)CCC(=O)ON)C(=O)O
InChIKey: QJKXOPUXWGQTMM-ORZRBVHOSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 585.64, ALogP -2.16, HBA 11, HBD 9, PSA 260.47, QED 0.07
Compound (SMILES): N[C@@H](CS)CCS(N)(=O)=O
InChIKey: VJPTURNLUNYYNU-SCSAIBSYSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 184.29, ALogP -1.08, HBA 4, HBD 3, PSA 86.18, QED 0.49
Compound (SMILES): NOC(=O)CC[C@H](N)C(S)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: XLAPBTNYCQVQPJ-VUDPYIQVSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP -0.38, HBA 7, HBD 5, PSA 144.74, QED 0.3
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](SC[C@@H]5CCN6CC[C@@H](CSCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc7ccccc7)C(=O)OCc7ccccc7)[C@@H](C)OCc7ccccc7)NC6=N5)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RZGMPFSMSVXQNS-CAHUSEDXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 Protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1442
Compound (SMILES): NC(CCS(N)(=O)=O)C(S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: PWJMAUQVPJPRBA-FMPXUHTOSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 506.56, ALogP -2.23, HBA 9, HBD 8, PSA 239.21, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C(S)C(N)CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XAYLLDRUDUIGHS-ZGSDPWFJSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.54, ALogP -2.13, HBA 8, HBD 7, PSA 218.98, QED 0.15
Compound (SMILES): N[C@@H](CCS(N)(=O)=O)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: KUYOUTPLMDMUJP-QAETUUGQSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 528.61, ALogP -1.74, HBA 9, HBD 8, PSA 230.59, QED 0.14
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(S)[C@@H](N)CCC(=O)ON)C(=O)N[C@@H](CO)C(=O)O
InChIKey: KQPRDWTVLLCUBQ-GPCBFQPRSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 672.71, ALogP -3.69, HBA 13, HBD 11, PSA 309.8, QED 0.05
Compound (SMILES): NOC(=O)CC[C@H](N)C(S)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: AYYZOTZKOLYQBT-NRMMMPIQSA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 484.53, ALogP -1.03, HBA 9, HBD 7, PSA 211.14, QED 0.13
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(O)[C@H]2CCCN2C1=O
InChIKey: QXDWLOZJHHTTCF-CRLJADTFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1036.25
Compound (SMILES): N[C@@H](CCS(N)(=O)=O)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: SOAVLPMWJJWLGT-ZJZGAYNASA-N
Target: Tetanus toxin (SINGLE PROTEIN), Clostridium tetani (strain Massachusetts / E88)
UniProt: P04958
Assay: Inhibition of tetanus neurotoxin (TeNt)
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 617.75, ALogP -0.51, HBA 9, HBD 8, PSA 222.39, QED 0.1
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(CCCC2)NC1=O
InChIKey: XATASKINOVYSLA-QKQXSSCFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1048.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(CCCCC2)NC1=O
InChIKey: FDLHDUZIGJCBAK-WRLVAQMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1062.29
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(CC2)NC1=O
InChIKey: NEVVXMYOTHZJES-BYMRNIKTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1020.21
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: CZCIDYFBUVIGBB-KVVACOCFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1096.3
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JNEKRCCXHUFBPL-RBGSVQRDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1034.23
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2C[C@@]3(C)CCCC[C@@]3(C)N2C1=O
InChIKey: KHGZKFBKKYRZCD-FFQWDCJVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1116.38
Compound (SMILES): COc1cccc2c1C[C@H](N)CC2
InChIKey: RVKOHSCTEHZRRT-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](N)C2
InChIKey: WASIYUSITZITPW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1F
InChIKey: FYJKSAQOWJFNMW-DUXPYHPUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 182.15, ALogP 1.63, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)N(C(=O)c2ccccc2)C(=O)N(C)[C@H](O)NC(=O)[C@@H](N)CSSCCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ZNJBANIFTCTBBH-VGDGSBMUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1137.36
Compound (SMILES): CC(C)(C)NCC(O)c1ccccc1
InChIKey: NRVOOKOHYKJCPB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Apparent binding affinity constant to beta-2 adrenergic receptor determined using [3H]DHA
Measurement: Kd = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 193.29, ALogP 2.11, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): C[C@@H]1NC(=O)N[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DUZUVYZQTYSAQK-SMWASMGWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1110.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ICRWYWRNSMBPNB-XZIYXFDCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1197.41
Compound (SMILES): C[C@@H]1NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SEKPCRFTCJTKMS-CZNROWNISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1023.21
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)N[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AMSSXMFYNJXXDJ-HYJAQHSDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1124.31
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)N(C)[C@H](O)NC1=O
InChIKey: OZDREFLNGRGSTR-ATEMFORASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1034.23
Compound (SMILES): CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/c1ccc(COCP(=O)(O)CP(=O)(O)O)s1
InChIKey: MPLHMGCEIUGDEN-NTEUORMPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory potency against rat liver microsomal squalene synthase
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 408.39, ALogP 4.78, HBA 4, HBD 3, PSA 104.06, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C/COCP(=O)(O)CP(=O)(O)O
InChIKey: NQSFGDNIHNVCHW-KKYJLSSQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory potency against rat liver microsomal squalene synthase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.39, ALogP 4.79, HBA 3, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): CC(C)=CCC/C(C)=C/c1ccc(COCP(=O)(O)CP(=O)(O)O)cc1
InChIKey: HEPFCZUDKRBZIK-LFIBNONCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory potency against rat liver microsomal squalene synthase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.36, ALogP 4.72, HBA 3, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/c1cccc(COCP(=O)(O)CP(=O)(O)O)c1
InChIKey: PMNBEGAALHKAJN-MHWRWJLKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory potency against rat liver microsomal squalene synthase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 402.36, ALogP 4.72, HBA 3, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C=C/COCP(=O)(O)CP(=O)(O)O
InChIKey: QJLNYEFJELKUET-XAUIPXBCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory potency against rat liver microsomal squalene synthase
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.36, ALogP 4.4, HBA 3, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/c1cc(C)c(COCP(=O)(O)CP(=O)(O)O)s1
InChIKey: AQHCYGFKYPFDSU-RIYZIHGNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory potency against rat liver microsomal squalene synthase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.42, ALogP 5.09, HBA 4, HBD 3, PSA 104.06, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/c1ccc(COCP(=O)(O)CP(=O)(O)O)c(C)c1
InChIKey: IJHGPCRJGZNUDP-MHWRWJLKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory potency against rat liver microsomal squalene synthase
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 416.39, ALogP 5.02, HBA 3, HBD 3, PSA 104.06, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/c1cc(C)c(COCP(=O)(O)CP(=O)(O)O)o1
InChIKey: RSUUIPYRQSSJSE-RIYZIHGNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory potency against rat liver microsomal squalene synthase
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 406.35, ALogP 4.62, HBA 4, HBD 3, PSA 117.2, QED 0.38
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1\CC2CCC1(C)C2(C)C.O=C(O)/C=C\C(=O)O
InChIKey: BJBSWMXVFAEEQQ-DBVCKXSISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.46, ALogP 2.95, HBA 4, HBD 2, PSA 53.85, QED 0.77
Compound (SMILES): CC(C)(C)NCC(O)CON=C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIKey: ZJCDEPGGBBNVRH-BTJKTKAUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 242.36, ALogP 2.07, HBA 4, HBD 2, PSA 53.85, QED 0.73
Compound (SMILES): CC/C(C)=N\OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: QTRZHKYJBPTFMU-JKNKQJPMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 216.32, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CC(C)OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: BZSDYHKPTZSRPB-BTJKTKAUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 189.3, ALogP 1.16, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: XNNUMMFTHNLIDM-LBVCPAPMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.41, ALogP 2.84, HBA 4, HBD 2, PSA 53.85, QED 0.6
Compound (SMILES): CCC/C(C)=N\OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: RUGPOIUAAIYRNU-DSHZJHIISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 230.35, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CC(C)COCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
InChIKey: ICKKTFPBDBSWGU-BTJKTKAUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 203.33, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: WLYHNJLVFCSMOE-KHVQSSSXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [3H]propionyl-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1106.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NCC(=O)O)C(=O)O
InChIKey: JETREHBNPJNSMA-KGLIPLIRSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 0.89, HBA 4, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): CC(C)CC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O
InChIKey: NCSSMGXILSGJBE-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.37, ALogP 1.94, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: REOCNKZXONOGGX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 307.35, ALogP 1.55, HBA 3, HBD 3, PSA 103.7, QED 0.63
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NCCC(=O)O)C(=O)O
InChIKey: UVYVUYQSYUDFDH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.42, ALogP 1.28, HBA 4, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): NC(=O)[C@@H]1CCCN1P(=O)(O)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChIKey: QFJVYDUPRQCEGG-PXYINDEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its binding affinity against HIV-1 protease
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 393.3, ALogP 1.37, HBA 3, HBD 3, PSA 112.73, QED 0.63
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChIKey: RTBALMSTNAERMH-VYRBHSGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its binding affinity against HIV-1 protease
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.36, ALogP 2.11, HBA 3, HBD 4, PSA 121.52, QED 0.44
Compound (SMILES): O=S(=O)(O)Oc1cc2c(c(OS(=O)(=O)O)c1)CC(OS(=O)(=O)O)C(c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)O2
InChIKey: DUBGYLQUPCECLW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Equilibrium dissociation constant of factor Xa inhibition
Measurement: Kd = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 690.59, ALogP -0.72, HBA 16, HBD 5, PSA 327.23, QED 0.18
Compound (SMILES): O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c12
InChIKey: SESHBMYRSDFCJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Equilibrium dissociation constant of factor Xa inhibition
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 702.56, ALogP -0.63, HBA 17, HBD 5, PSA 348.21, QED 0.16
Compound (SMILES): O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)cc2OS(=O)(=O)O)oc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c12
InChIKey: IKEYWTBKFMCCCY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Equilibrium dissociation constant of factor Xa inhibition
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 702.56, ALogP -0.63, HBA 17, HBD 5, PSA 348.21, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-MAAJBBKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-GYJOZPATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-ZJQIPYTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-RAJZJHGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-LSANMVLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-ZZEHBAPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: RYHITPRHAAWYLY-LAJGZZDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 555.68, ALogP 1.49, HBA 5, HBD 4, PSA 147.62, QED 0.27
Compound (SMILES): O=C1OC(C(O)CO)C(O)=C1O
InChIKey: CIWBSHSKHKDKBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 176.12, ALogP -1.41, HBA 6, HBD 4, PSA 107.22, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-BJMUYUMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)O[C@H](CO)Cc1ccccc1
InChIKey: VLEBVIXAWMWDMY-KVMIIFOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 547.69, ALogP 3.55, HBA 7, HBD 5, PSA 133.24, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
InChIKey: FWZKNXOQDVISEU-JKROCSJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 517.67, ALogP 4.19, HBA 6, HBD 4, PSA 113.01, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)O[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DCJFBZIBSWVDCC-ZJQIPYTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 560.69, ALogP 3.05, HBA 7, HBD 5, PSA 156.1, QED 0.15
Compound (SMILES): O=S(=O)(O)Oc1cc2c(c(OS(=O)(=O)O)c1)C[C@H](OS(=O)(=O)O)[C@H](c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)O2
InChIKey: DUBGYLQUPCECLW-GJZGRUSLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Equilibrium dissociation constant of factor Xa inhibition
Measurement: Kd = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 690.59, ALogP -0.72, HBA 16, HBD 5, PSA 327.23, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: UCHJCPCIOFYUCC-BLFUYLKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 546.71, ALogP 3.13, HBA 6, HBD 6, PSA 136.04, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-PFTLFKNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-RUGFHNIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-JKROCSJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): CN(CC1CNc2nc(N)[nH]c(=O)c2N1Cc1c[nH]c(=O)[nH]c1=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: VMMYIEJVPJGRNH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of compound against thymidylate synthetase
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 583.56, ALogP -1.29, HBA 11, HBD 8, PSA 259.7, QED 0.13
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
InChIKey: RDLPVSKMFDYCOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(F)(F)C(O)C1OP(=O)(O)O
InChIKey: JEHSVQICCQDKLQ-UHFFFAOYSA-N
Target: Inositol polyphosphate-5-phosphatase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14642
Assay: Compound was evaluated for binding affinity towards Inositol-1,4,5-trisphosphate 5-phosphatase
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 440.07, ALogP -2.21, HBA 8, HBD 8, PSA 240.74, QED 0.2
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1=O
InChIKey: YXSHAUMNJBEKLS-ROUUACIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 554.63, ALogP -0.89, HBA 8, HBD 6, PSA 221.08, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)O
InChIKey: FNERQDASDNXFMT-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 496.59, ALogP -0.68, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCN1C
InChIKey: PMRIBROJBCQKRW-ZVBMGDMTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.35, ALogP -1.35, HBA 6, HBD 3, PSA 125.2, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)CNC/C1=C\c1ccc(O)c(O)c1
InChIKey: XXLSPXONMWOWKM-ACFHMISVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.35, ALogP 2.15, HBA 6, HBD 5, PSA 110.02, QED 0.42
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(C)[C@H](OS(=O)(=O)O)[C@H](C)CCCc1ccoc1
InChIKey: RGCUPNSJAKXGJZ-BFLPCWMRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466.68, ALogP 6.86, HBA 4, HBD 1, PSA 76.74, QED 0.32
Compound (SMILES): CSC(=N)NCCC[C@@H](N)C(=O)O
InChIKey: NGVMVBQRKZPFLB-RXMQYKEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 205.28, ALogP 0.07, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): NC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChIKey: RHUZQIJSAKZPDO-UHFFFAOYSA-N
Target: Type 1 InsP3 receptor isoform S2 (SINGLE PROTEIN), Sus scrofa
UniProt: P79248
Assay: Binding affinity against IP3 receptor in pig cerebellar membranes at a pH of 6.8 using [3H]Ins(1,4,5)P3 as the radioligand.
Measurement: IC50 = 9114 nM (pChEMBL 5.039999961853027)
Descriptors: MW 419.11, ALogP -3.52, HBA 9, HBD 9, PSA 266.76, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N(O)CCOC(=O)[C@@H](N)CCSC)cc1O
InChIKey: NNHQMWBVDRGMQJ-NSHDSACASA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 358.42, ALogP 0.86, HBA 8, HBD 3, PSA 122.32, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCCOC(=O)[C@@H](N)CCSC)cc1O
InChIKey: FLGBOONQDZQMFR-NSHDSACASA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 342.42, ALogP 0.75, HBA 7, HBD 3, PSA 110.88, QED 0.45
Compound (SMILES): CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](CCn2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZJQOYDDJFNTSAP-GCGJSEPQSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 516.62, ALogP 0.94, HBA 12, HBD 4, PSA 157.64, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](CCn2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZDAKNWYTEBSGBW-QAOYVEDXSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of [3H]isoleucyl incorporation by Escherichia coli isoleucyl-tRNA synthetase (IleRS)
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 498.58, ALogP 1.23, HBA 11, HBD 4, PSA 157.64, QED 0.28
Compound (SMILES): CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](CCn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MIAQLAQZBQAFGH-CVNCSBKSSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 426.5, ALogP -1.09, HBA 12, HBD 4, PSA 171.63, QED 0.36
Compound (SMILES): CCC(C)[C@H](N)C(=O)OC[C@@H]1COC(c2ccc(O)c(OC)c2)=N1
InChIKey: ZUSYNLVQDYLJOD-QKHYJBKJSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 336.39, ALogP 1.46, HBA 7, HBD 2, PSA 103.37, QED 0.73
Compound (SMILES): COc1cc(C2=N[C@H](COC(=O)[C@@H](N)CCSC)CO2)ccc1O
InChIKey: RPXIJXVRWSNMOW-RYUDHWBXSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 354.43, ALogP 1.17, HBA 8, HBD 2, PSA 103.37, QED 0.68
Compound (SMILES): COc1cc(C2=N[C@@H](COC(=O)[C@@H](N)CCSC)CO2)ccc1O
InChIKey: RPXIJXVRWSNMOW-NEPJUHHUSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 354.43, ALogP 1.17, HBA 8, HBD 2, PSA 103.37, QED 0.68
Compound (SMILES): CCC(C)[C@H](N)C(=O)OCC1CC(c2ccc(OC)c(O)c2)=NO1
InChIKey: SEJSQMOBZOCMJW-MLHMAEKDSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 336.39, ALogP 1.81, HBA 7, HBD 2, PSA 103.37, QED 0.74
Compound (SMILES): COc1ccc(C2=NOC(COC(=O)[C@@H](N)CCSC)C2)cc1O
InChIKey: NCDQMASWNLKLCX-KIYNQFGBSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 354.43, ALogP 1.52, HBA 8, HBD 2, PSA 103.37, QED 0.68
Compound (SMILES): CCC(C)[C@H](N)C(=O)OCCNC(=O)Cc1ccc(O)c(OC)c1
InChIKey: UIEYJKXUFYSGRR-NBFOKTCDSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.4, ALogP 0.98, HBA 6, HBD 3, PSA 110.88, QED 0.46
Compound (SMILES): COc1cc(CC(=O)NCCOC(=O)[C@@H](N)CCSC)ccc1O
InChIKey: DWSRIDOONJGVLA-LBPRGKRZSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 356.44, ALogP 0.68, HBA 7, HBD 3, PSA 110.88, QED 0.42
Compound (SMILES): CSCC[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VINQRXNVALRROK-VKISENBKSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 427.49, ALogP -1.8, HBA 12, HBD 5, PSA 185.87, QED 0.24
Compound (SMILES): CCC(C)[C@H](N)C(=O)OC[C@H]1COC(c2ccc(O)c(OC)c2)=N1
InChIKey: ZUSYNLVQDYLJOD-KAPROSIYSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.39, ALogP 1.46, HBA 7, HBD 2, PSA 103.37, QED 0.73
Compound (SMILES): CCC(C)[C@H](N)C(=O)OCC1CC(c2ccc(O)c(OC)c2)=NO1
InChIKey: USBBEQUJNXRDOQ-MLHMAEKDSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 336.39, ALogP 1.81, HBA 7, HBD 2, PSA 103.37, QED 0.74
Compound (SMILES): CSCC[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](Cn2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WENOOOPKIRLVMY-VBYALHQYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 517.61, ALogP 0.23, HBA 12, HBD 5, PSA 171.88, QED 0.17
Compound (SMILES): CSCC[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: ZXYHDDBYHYKLSF-ZOFXXKQRSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 452.54, ALogP -0.48, HBA 11, HBD 4, PSA 159.85, QED 0.27
Compound (SMILES): CSCC[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](CCn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IHSLRYXBRZXISD-CVNCSBKSSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 441.51, ALogP -1.41, HBA 12, HBD 5, PSA 185.87, QED 0.23
Compound (SMILES): COc1cc(C(=O)NCCOC(=O)[C@@H](N)CCSC)ccc1O
InChIKey: DZVDHDMFNGHVPH-NSHDSACASA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 342.42, ALogP 0.75, HBA 7, HBD 3, PSA 110.88, QED 0.45
Compound (SMILES): COc1cc(C(=O)N(O)CCOC(=O)[C@@H](N)CCSC)ccc1O
InChIKey: JUSHWIXTPAMZEA-NSHDSACASA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 358.42, ALogP 0.86, HBA 8, HBD 3, PSA 122.32, QED 0.34
Compound (SMILES): CCC(C)[C@H](N)C(=O)OCCN(O)C(=O)c1ccc(O)c(OC)c1
InChIKey: GTERTKJTBFYLSV-SBNLOKMTSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.38, ALogP 1.15, HBA 7, HBD 3, PSA 122.32, QED 0.37
Compound (SMILES): CCC(C)[C@H](N)C(=O)OCCN(O)C(=O)c1ccc(OC)c(O)c1
InChIKey: NOKQAOHNJVUPEK-SBNLOKMTSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.38, ALogP 1.15, HBA 7, HBD 3, PSA 122.32, QED 0.37
Compound (SMILES): COc1cc(C2=NOC(COC(=O)[C@@H](N)CCSC)C2)ccc1O
InChIKey: FFMCPVPOFZFSMY-KIYNQFGBSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 354.43, ALogP 1.52, HBA 8, HBD 2, PSA 103.37, QED 0.68