lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-IETPPXJMSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@@]1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-WIOPSUGQSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: MCFKNUKIBRIAQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: FSSQCANEVVTLQF-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 326.55, ALogP 6.55, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: IVFQLODLQLXPMQ-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.57, ALogP 6.94, HBA 3, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(Cl)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: FBMNTUOAGVOQKV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): O=C1NCN(Cc2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: HXGRTZSUDATKPJ-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.57, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccccc21
InChIKey: XZBHQISWFMCUHI-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716A from human CB1 receptor
Measurement: Ki = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 362.47, ALogP 4.68, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): CCC[C@]1(CC(=O)O)OCCc2c1sc1c(C)cc(F)c(C#N)c21
InChIKey: XEPYXSNMTYAXLO-GOSISDBHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 helicase
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 347.41, ALogP 4.26, HBA 4, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIKey: IRNIRFQMWORVLH-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.29, ALogP 4.54, HBA 5, HBD 1, PSA 70.75, QED 0.59
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(C)SC(O)=C(C)C1=O
InChIKey: VTJVDTDMBBEGHT-IUBLYSDUSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.55, ALogP 6.66, HBA 3, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC1=S
InChIKey: DCKNCBINJDHCQH-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 447.84, ALogP 4.9, HBA 5, HBD 1, PSA 70.75, QED 0.53
Compound (SMILES): CCCCCCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: PUIPOGMHHGKFAG-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.41, ALogP 4.15, HBA 4, HBD 2, PSA 85.22, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: HYMVDRPLNPGRAA-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 448.94, ALogP 1.48, HBA 9, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3)s2)SC1=S
InChIKey: JECOJOAJWLQFMW-JYRVWZFOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 361.47, ALogP 3.7, HBA 5, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: ZDMPIRIBTNKPIS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.21, ALogP 3.17, HBA 4, HBD 2, PSA 71.34, QED 0.49
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)s1
InChIKey: GXFALXCCPVRBRJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.39, ALogP 2.33, HBA 4, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CCCCCCC/C=C/CCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-HRNDJLQDSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(Cl)c(Cl)c2)SC1=O
InChIKey: FZRALGZMFGCHFE-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.21, ALogP 4.4, HBA 3, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): O=P(O)(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: SFGYQDTXSJEVCC-UHFFFAOYSA-O
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 436.32, ALogP 2.31, HBA 3, HBD 5, PSA 139.17, QED 0.3
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccs3)s2)SC1=S
InChIKey: PZQSQUMQKAMMNA-WDZFZDKYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.5, ALogP 3.76, HBA 6, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIKey: NNWLPFQBLCNFON-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 332.77, ALogP 2.51, HBA 4, HBD 2, PSA 71.34, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S
InChIKey: UWZGKFZEMBHKEK-JYRVWZFOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 345.4, ALogP 3.23, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): COc1cc(Nc2nccc(-c3cc4ccccc4s3)n2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: MRDGEZUUEBHTNO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.67, ALogP 5.81, HBA 7, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RJXLKDFSBJOHBM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.69, ALogP 4.96, HBA 7, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): Cc1cc(-c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)c(F)cc1F
InChIKey: AIIFWEAZXJDTSZ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.23, ALogP 2.48, HBA 3, HBD 5, PSA 135.29, QED 0.48
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): COCCCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: GTOXTYNPQZEAIY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.69, ALogP 5.23, HBA 7, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: UVQLPCJQNUCWNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): O=P(O)(O)C(O)(NC1CCCCCC1)P(=O)(O)O
InChIKey: KDUHURJOFQCYGZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.19, ALogP 0.26, HBA 4, HBD 6, PSA 147.32, QED 0.25
Compound (SMILES): O=C1NCN(CCc2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: QYDCMTRUYZGQLR-DQEYMECFSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 417.6, ALogP 4.18, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc3ccccc23)c(=O)c2ccccc21
InChIKey: GBWIPOWIDZFYER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716A from human CB1 receptor
Measurement: Ki = 4083 nM (pChEMBL 5.389999866485596)
Descriptors: MW 384.48, ALogP 5.6, HBA 3, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C#N)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: KZPFLNKFNJQZAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.51, ALogP 2.54, HBA 11, HBD 1, PSA 153.21, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(Cl)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: FZKRWJLOBPSPCD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
InChIKey: YZLFZFALAZYTCI-ZROIWOOFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.87, ALogP 4.28, HBA 5, HBD 1, PSA 70.75, QED 0.6
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(I)cc3)o2)SC1=S
InChIKey: MDBKPDBIBPQOHO-QPEQYQDCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 471.3, ALogP 3.84, HBA 5, HBD 1, PSA 70.75, QED 0.42
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-OCRCMMMQSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-XHYZWKIJSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
InChIKey: VCALAHVGQVBMSG-QPEQYQDCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.85, ALogP 3.89, HBA 5, HBD 1, PSA 70.75, QED 0.64
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1=O
InChIKey: DMOKRASGCJHODN-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 431.78, ALogP 4.74, HBA 5, HBD 1, PSA 87.82, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)s2)SC1=S
InChIKey: OVYXWODXMYIPOL-QPEQYQDCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 395.91, ALogP 4.35, HBA 5, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2CF)o1
InChIKey: BROXHXHLPMAVTJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 220.2, ALogP 3.11, HBA 2, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3ccncc3o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: JBMUJPIOBHXTBM-KCMFSSCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 825.28, ALogP 5.26, HBA 11, HBD 4, PSA 166.43, QED 0.12
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IXQLEZDNYJWUTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.88, ALogP 3.78, HBA 7, HBD 2, PSA 86.1, QED 0.62
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cc2ccccc2)cc1
InChIKey: PXRDIWAVNLQFBI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.57, ALogP 4.58, HBA 7, HBD 2, PSA 86.1, QED 0.39
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: DGOJTUAQSDYETG-VBASKTGHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.49, ALogP -0.72, HBA 7, HBD 4, PSA 137.07, QED 0.45
Compound (SMILES): CN1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: IMKLAZABQHZAJN-PLCAQUOPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 458.52, ALogP -0.38, HBA 7, HBD 3, PSA 128.28, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]c(-c2ccccc2)n1
InChIKey: FBXNYCPVKALBHC-GDNBJRDFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CC(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: YBUQKGADXMDZCC-XSNPQYBQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 486.53, ALogP -0.46, HBA 7, HBD 3, PSA 145.35, QED 0.49
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: OEMJCZSXKAMRQI-OTUOPVNPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.53, ALogP 0.86, HBA 7, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OCCCCO)ccc2o1
InChIKey: CZOMEDQNPBKSPG-XSMVLQQNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki > 19400 nM (pChEMBL 4.711999893188477)
Descriptors: MW 551.64, ALogP 3.64, HBA 8, HBD 3, PSA 151.63, QED 0.13
Compound (SMILES): Cc1onc2c1c(=O)n([C@H]1CCC[C@@H](CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
InChIKey: UTSANVQWUWLEDP-AEFFLSMTSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1-mediated LTC4 uptake into membrane vesicles from HeLa-T5 cells expressing MRP1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 449.94, ALogP 5.27, HBA 5, HBD 1, PSA 77.13, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
InChIKey: UKFYOXMBPXQXJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.04, ALogP 4.69, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1
InChIKey: BTKHYUXUOJGROG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487, ALogP 4.92, HBA 8, HBD 1, PSA 77.97, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)n1
InChIKey: DRRPOWMBNXYOQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 530.03, ALogP 4.09, HBA 10, HBD 1, PSA 100.09, QED 0.39
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1
InChIKey: OBEJFOHWQWJNIL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 405.45, ALogP 3.8, HBA 5, HBD 4, PSA 117.66, QED 0.32
Compound (SMILES): COc1cnc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
InChIKey: OUHMRQBQOUEGJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.03, ALogP 4.09, HBA 10, HBD 1, PSA 100.09, QED 0.31
Compound (SMILES): COc1cnc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1
InChIKey: MMXSCACHGJJWPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.99, ALogP 4.32, HBA 9, HBD 1, PSA 90.86, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: QPXWSOVNNLBWQP-SEYDZQODSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.52, ALogP 0.25, HBA 8, HBD 3, PSA 147.16, QED 0.51
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccnc6ccccc56)CC4)c(=O)c23)C1
InChIKey: IXHFUNSVBJAYHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat 5HT1A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C)CC4)cc(OC(C)C)c23)n1
InChIKey: PKVYBWGFOWKFHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 487, ALogP 3.84, HBA 9, HBD 1, PSA 84.87, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: AQEIGFROUMAUCQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 529.04, ALogP 4.15, HBA 9, HBD 1, PSA 101.94, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: XQCFHDCUVOOGPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.87, ALogP 5.67, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: WPZSQSSOBHCYOZ-LCYFTJDESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 325.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 266.26, ALogP 3.09, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: CHWVDGYLKPLBES-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.21, ALogP 2.65, HBA 3, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: GEPQBTPKIOBUQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 515.01, ALogP 3.76, HBA 9, HBD 1, PSA 101.94, QED 0.46
Compound (SMILES): COc1cnc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: IBNSIFQELQQCOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 516, ALogP 3.16, HBA 10, HBD 1, PSA 114.83, QED 0.46
Compound (SMILES): COc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: IJBLEYQIRUDPCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 516, ALogP 3.16, HBA 10, HBD 1, PSA 114.83, QED 0.46
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: OHCGXQWQIAAFLW-QJBLPMDESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 576.61, ALogP 1.1, HBA 8, HBD 3, PSA 154.58, QED 0.34
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: YPSFOQSJNMXHOO-OTUOPVNPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.55, ALogP 0.43, HBA 7, HBD 4, PSA 137.07, QED 0.45
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: JSLLIKPZGONZEJ-VLYBMZSBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 635.7, ALogP 0.93, HBA 9, HBD 3, PSA 175.31, QED 0.33
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: ITXGNTGSRFVVNR-QAQHGHTOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 573.63, ALogP -0.5, HBA 9, HBD 3, PSA 175.31, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: PKRAENCMWFWKSB-IEKJTBOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 657.86, ALogP 3.52, HBA 7, HBD 6, PSA 171.01, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1
InChIKey: SIUMEPYYYNRSSX-BGVJURHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 625.81, ALogP 3.34, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): CCc1nc(/C=C2\C(=O)Nc3ccccc32)c[nH]1
InChIKey: HGTBDLWIYIDEEH-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10463 nM (pChEMBL 4.980000019073486)
Descriptors: MW 239.28, ALogP 2.46, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: VWEMLWZEBKVSHE-KOPQTXDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 613.8, ALogP 3.2, HBA 6, HBD 5, PSA 150.78, QED 0.18
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cccnc1
InChIKey: ALVGMCFQOGIUFY-WQLSENKSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.25, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
InChIKey: UHZPWPNEOYJJHE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African green monkey COS7 cells after 90 mins
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.58, ALogP 6.79, HBA 2, HBD 1, PSA 28.26, QED 0.32
Compound (SMILES): N#CCc1ccc(-c2ccccc2Cl)o1
InChIKey: JONVMIWKIWKSNS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 217.66, ALogP 3.67, HBA 2, HBD 0, PSA 36.93, QED 0.77
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)C(O)O1
InChIKey: WNMPCOLHJBPQIT-LPJOVXIOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 501.56, ALogP 0.92, HBA 8, HBD 3, PSA 134.27, QED 0.53
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cncc6ccccc56)CC4)c(=O)c23)C1
InChIKey: HIBUHKNMTZCDMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for rat 5HT1B receptor
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: XMHRXPMKDALTSG-RDCPFAOESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 548.6, ALogP 0.83, HBA 7, HBD 3, PSA 145.35, QED 0.47
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: RHMWMZJZYRGSKL-CNMHYUMTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 634.71, ALogP 1.53, HBA 8, HBD 3, PSA 162.42, QED 0.34
Compound (SMILES): O=Cc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: DRZVKINNROAUIT-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 216.19, ALogP 2.46, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: XQDAIAVDJUUPEN-QCAKVYGUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 626.67, ALogP 2.26, HBA 8, HBD 3, PSA 154.58, QED 0.28
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)O)o1
InChIKey: MOEXDNQYXBIZPC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 247.21, ALogP 2.86, HBA 4, HBD 1, PSA 93.58, QED 0.66
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)O)o1
InChIKey: BZHIFEJCNLQRMN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 263.2, ALogP 2.56, HBA 5, HBD 1, PSA 102.81, QED 0.67
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCCC4)cc(OC(C)C)c23)n1
InChIKey: JMBRSOSTPISLLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.96, ALogP 4.69, HBA 8, HBD 1, PSA 81.63, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC(C)C)c23)n1
InChIKey: MPNHPBKFHQKFKA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 501.03, ALogP 4.23, HBA 9, HBD 1, PSA 84.87, QED 0.41
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: HBVXRUIPTGRFDT-PLCAQUOPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 522.58, ALogP -1.05, HBA 8, HBD 3, PSA 162.42, QED 0.41
Compound (SMILES): O=C(O)c1ccc(Cc2ccccc2)o1
InChIKey: OYAHUAHATRUQAN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 202.21, ALogP 2.57, HBA 2, HBD 1, PSA 50.44, QED 0.83
Compound (SMILES): COc1cc(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c(Cl)cn1
InChIKey: DWSSUDCEFYBEML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 487.99, ALogP 4.32, HBA 9, HBD 1, PSA 90.86, QED 0.42
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: GPEBKBVTPDFRPO-XYMNEKABSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 584.65, ALogP 0.38, HBA 8, HBD 3, PSA 162.42, QED 0.41
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)Nc3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: IOVDCXCEGWOHSX-RUYZJNMWSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 563.61, ALogP 1.22, HBA 7, HBD 4, PSA 157.38, QED 0.4
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: OKMLRNVMCKPAPH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.24, ALogP 3.04, HBA 3, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: XQRCYZUOALTFCB-SEYDZQODSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 495.54, ALogP -0.17, HBA 8, HBD 4, PSA 149.96, QED 0.43
Compound (SMILES): O=C(O)c1ccc(Cc2ccc(Cl)cc2)o1
InChIKey: XYIIQMKCCKLJBO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 236.65, ALogP 3.22, HBA 2, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): Nc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: ASHCVWNDCDTTGF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 203.2, ALogP 2.23, HBA 3, HBD 2, PSA 76.46, QED 0.73
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)n1
InChIKey: DZLCDWGLXVOROW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 487.99, ALogP 4.32, HBA 9, HBD 1, PSA 90.86, QED 0.42
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: ASXOTWMUUUHDST-KVVKXRARSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 572.64, ALogP 0.1, HBA 8, HBD 3, PSA 162.42, QED 0.43
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCOCC4)cc(OC(C)C)c23)n1
InChIKey: BVMJUIRDTBOZNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 473.96, ALogP 3.93, HBA 9, HBD 1, PSA 90.86, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCCC4)cc(OC(C)C)c23)n1
InChIKey: RBHWODURJKYDNR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.99, ALogP 5.08, HBA 8, HBD 1, PSA 81.63, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIKey: HDIHNBCCQWMVBW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 267.62, ALogP 3.21, HBA 4, HBD 1, PSA 93.58, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIKey: HKMQHJBYZYAYSB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.62, ALogP 3.21, HBA 4, HBD 1, PSA 93.58, QED 0.68
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: METJQQYBQDJDER-NWFZKOSBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 627.65, ALogP 1.65, HBA 9, HBD 3, PSA 167.47, QED 0.27
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: QWSXIZULYJIGLX-WMVXVUAXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 494.5, ALogP 0.03, HBA 8, HBD 3, PSA 147.16, QED 0.4
Compound (SMILES): OCc1ccc(-c2ccccc2Cl)o1
InChIKey: MLOIDTAKKFVGGW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 208.64, ALogP 3.09, HBA 2, HBD 1, PSA 33.37, QED 0.82
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc(Cl)cc4)C(=O)N32)C(O)O1
InChIKey: SDDQPDILPWYJBF-VNAVJBQCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.9, ALogP 0.13, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4C(F)(F)F)C(=O)N32)C(O)O1
InChIKey: IJQPLPVGYLMXIU-BRDHPUOJSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 511.45, ALogP 0.5, HBA 7, HBD 3, PSA 134.27, QED 0.4
Compound (SMILES): NNC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: XQMRHWSGTVEDFG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 236.66, ALogP 2.2, HBA 3, HBD 2, PSA 68.26, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2Cl)o1
InChIKey: BSNIYJCQWYWCCF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 237.64, ALogP 2.72, HBA 3, HBD 2, PSA 62.47, QED 0.62
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(=O)N32)C(O)O1
InChIKey: KWCRUKJHQCBJOK-VNAVJBQCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 511.45, ALogP 0.5, HBA 7, HBD 3, PSA 134.27, QED 0.4
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)C(=O)N32)C(O)O1
InChIKey: XWJCGBIHOVXIJS-VNAVJBQCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 511.45, ALogP 0.5, HBA 7, HBD 3, PSA 134.27, QED 0.4
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: CKUPALQLHFKSPX-CMMZZUHUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.46, ALogP -0.52, HBA 7, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-HIFRSBDPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of cyclooxygenase activity of COX1 in sheep seminal vesicle in presence of 1 mM phenol by cyclooxygenase assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2Cl)o1
InChIKey: PJGGWIHXGHQXMM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.63, ALogP 3.3, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)C(O)O1
InChIKey: KVNYNGQCOXBPGZ-PVVHDGSASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.55, ALogP 0.7, HBA 8, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): CONC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: UEYOZWJAOPPION-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Ni(II) form of Escherichia coli MetAP
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 251.67, ALogP 2.89, HBA 3, HBD 1, PSA 51.47, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: WWCJEETVWHRGBF-WUOCFRNQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic activity at TLR in human PBMC
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 955.26, ALogP 11.67, HBA 10, HBD 5, PSA 207.02, QED 0.02
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4Cl)C(=O)N32)C(O)O1
InChIKey: RIHVWVMASFXAPK-BRDHPUOJSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.9, ALogP 0.13, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cccc(Cl)c4)C(=O)N32)C(O)O1
InChIKey: CPCMFDHSADMUTF-VNAVJBQCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 477.9, ALogP 0.13, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: GQQXKKFJUWJZOU-VXKIADEDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against Caspase 8
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 493.52, ALogP 0.63, HBA 7, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
InChIKey: WJNQZXPCJCLCNG-JOCHJYFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.48, ALogP 4.06, HBA 4, HBD 2, PSA 65.28, QED 0.62