lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CNCC4)C(=O)N12.[Na+]
InChIKey: UGTMAFLDASQVJU-COUKRICUSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 304.33, ALogP 0.21, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)COCC4)C(=O)N12.[Na+]
InChIKey: RFSWVJXWZXQOSW-COUKRICUSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 305.32, ALogP 0.64, HBA 6, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): COc1cc(OCc2ccccc2-c2ccccc2)ccc1-c1nc2cc(C(=O)O)ccc2n1C1CCCCC1
InChIKey: ZVULSSSMANUZDD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.64, ALogP 8.16, HBA 5, HBD 1, PSA 73.58, QED 0.22
Compound (SMILES): CN1C2CCC1C1COC(=O)CCC(=O)CCC(=O)Nc3ccc(cc3)C1C2
InChIKey: QLJHRHJFUIHEAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 384.48, ALogP 2.88, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CN1C2CCC1C1COC(=O)CCSCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: LXDSBNMMECZLMT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.53, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2Cn2ccnc2)cc1
InChIKey: GMZSVBKZQWIFKJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.36, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: ARWCLLJIZYWWEN-HCSUDTOFSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Activation of mouse RNase L assessed as ability to cleave 5'-[32P]r(C11U2C7)
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1414.83
Compound (SMILES): COc1cc(Cl)c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC
InChIKey: OQLMEWQXUAYOHO-PAFNDRTPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 432.89, ALogP 4.29, HBA 6, HBD 1, PSA 88.43, QED 0.71
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: SZQXWWGPBYKSPP-YZWLLOJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.68, ALogP 1.71, HBA 6, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3-c3ccccc3)c(F)c1)n2C1CCCCC1
InChIKey: QZHDODSXXXOUIQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 520.6, ALogP 8.29, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CCOc1nc(C(=O)NC)cc(N)c1C#N
InChIKey: ZJEWMDXOXBQHAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 220.23, ALogP 0.29, HBA 5, HBD 2, PSA 101.03, QED 0.76
Compound (SMILES): CN1C2CCC1C1COC(=O)CCC3(CCC(=O)Nc4ccc(cc4)C1C2)c1ccccc1-c1ccccc13
InChIKey: IOLBHHBTJKDZMF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 520.67, ALogP 6.28, HBA 4, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): CO/N=C1\C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIKey: DLJNVUXERDSYFS-HKWRFOASSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 291.31, ALogP 3.36, HBA 4, HBD 2, PSA 69.97, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O
InChIKey: ARWCLLJIZYWWEN-MPROOKIHSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Activation of mouse RNase L assessed as ability to cleave 5'-[32P]r(C11U2C7)
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1414.83
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O
InChIKey: KXPKJVIQPPHENQ-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 710.84, ALogP 0.35, HBA 7, HBD 8, PSA 238.58, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H]2O)[C@@H]1O
InChIKey: ARWCLLJIZYWWEN-HZZVUBJWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Activation of mouse RNase L assessed as ability to cleave 5'-[32P]r(C11U2C7)
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1414.83
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
InChIKey: FRLGHEFWPNKBDQ-VWPRMMSESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 681.8, ALogP 0.91, HBA 7, HBD 6, PSA 209.92, QED 0.06
Compound (SMILES): NC(N)=NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: DNDWQJKQEQLRTQ-GOGZTAQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 639.76, ALogP 0.74, HBA 7, HBD 6, PSA 206.84, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
InChIKey: VZGJDZXPTNTGFA-AOJHZZQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 707.83, ALogP 1.9, HBA 7, HBD 6, PSA 201.47, QED 0.06
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: XJNKMZCGJSOFTK-KMKAFXEASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 661.81, ALogP 2.37, HBA 6, HBD 6, PSA 161.67, QED 0.08
Compound (SMILES): CN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: YSOCJLRWGGPWKP-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.44, ALogP 3.41, HBA 3, HBD 2, PSA 71.35, QED 0.67
Compound (SMILES): Cn1c(O)c(-c2[nH]c3ccccc3c2N=O)c2cccc(Br)c21
InChIKey: RQGLDKGZSNDMAT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 5.19, HBA 4, HBD 2, PSA 70.38, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(Cl)ccc3-c3cccc(Cl)c3)cc1)n2C1CCCCC1
InChIKey: NBCUIHSPCQSERV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 571.5, ALogP 9.46, HBA 4, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ONWIUHATKXRGRY-FHXNZOBSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1437.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UXNWEPUGLIKMKY-VRLVYDFWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1208.41
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
InChIKey: YFVXRNZNJJXEKV-DYASFXQMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 673.94, ALogP 2.35, HBA 9, HBD 6, PSA 174.96, QED 0.14
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](N)C(=O)N[C@@H](C)C(=O)N1
InChIKey: QYSCOHAPCWUIOV-XRDOCWIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.69, ALogP 0.64, HBA 7, HBD 5, PSA 133.55, QED 0.27
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: YBUAWZQWIXYUFU-NQOGSSOHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.68, ALogP 1.88, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@@H]2CCCN[C@@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: FIWCVIADXWJIGF-XTUAZRNNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.76, ALogP 1.44, HBA 7, HBD 5, PSA 119.56, QED 0.26
Compound (SMILES): CCOc1nc(C(=O)NCc2ccccc2)cc(N)c1C#N
InChIKey: OIJDKSLOXVWFRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 296.33, ALogP 1.86, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): CC(=O)O/N=C1\C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIKey: SPLHCOMFUFSNNE-PGMHBOJBSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.32, ALogP 3.28, HBA 5, HBD 2, PSA 87.04, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1
InChIKey: XSRXKQDWXQCVGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma transfected in NIH3T3 cells by luciferase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.62, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O
InChIKey: DBMSEVNERSOURI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.33, ALogP 3.26, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Cn1c(C)ccc(NC(=O)CCCOc2ccc3ccc(OCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc3c2)c1=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XWSAXZRUIGODGI-BDFYLSJSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1035.25
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)Nc3ccc(C)n(CC(=O)Nc4ccc(C)n(CC(=O)OC(C)(C)C)c4=O)c3=O)cc2c1)C(C)C)C(C)C
InChIKey: CXXYGHFEVXZUNL-FMFUSDIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1042.24
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)NC(C(=O)Nc3cccn(CC(N)=O)c3=O)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: ZHIXFGDQBWKSNP-ZZUWNNGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease ANAM-11 mutant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 906.09, ALogP 3.57, HBA 12, HBD 6, PSA 255.35, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: PZNQVYNNPGQNCM-HVWIWKRUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease dimerization
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 962.15, ALogP 4.71, HBA 12, HBD 7, PSA 257.69, QED 0.03
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: PLUNBASRAODYBA-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 413.47, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: PLUNBASRAODYBA-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 413.47, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): O=C1C(c2c(O)[nH]c3c(I)cccc23)=Nc2ccccc21
InChIKey: OUWDTFBGCYJAMD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.16, ALogP 3.8, HBA 3, HBD 2, PSA 65.45, QED 0.62
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(I)cccc23)[nH]c2ccccc12
InChIKey: ANUAVLXUJWJMIJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.18, ALogP 5.02, HBA 3, HBD 3, PSA 81.24, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KWAWXFDRTOWCKW-MCYJQUQPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1352.58
Compound (SMILES): Cl.Cn1c(O)c(C2=Nc3ccccc3/C2=N\OCCN2CCCC2)c2cccc(Br)c21
InChIKey: DDOTWBGOMMWZOF-ZFUDNRMFSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.37, ALogP 4.6, HBA 6, HBD 1, PSA 62.35, QED 0.44
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: NFAPUBHYOPMZSK-RNTGTLJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.71, ALogP 2.22, HBA 5, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): Cc1nc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)o1
InChIKey: RLWCSFNCSWFWBW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 542.04, ALogP 8.1, HBA 6, HBD 1, PSA 90.38, QED 0.22
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: CUIDQTVRAWOMCM-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.42, ALogP 1.27, HBA 7, HBD 2, PSA 135.17, QED 0.78
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: FIWCVIADXWJIGF-NFXSCPKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.76, ALogP 1.44, HBA 7, HBD 5, PSA 119.56, QED 0.26
Compound (SMILES): O=C1C(c2c(O)[nH]c3c(F)cccc23)=Nc2ccccc21
InChIKey: LVXRFLDTIWZWSH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.26, ALogP 3.33, HBA 3, HBD 2, PSA 65.45, QED 0.72
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(F)cccc23)[nH]c2ccccc12
InChIKey: CURXWONZHCZVOV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.27, ALogP 4.56, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=N/O
InChIKey: OGEXUTDGCILBGP-ZZEZOPTASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma transfected in NIH3T3 cells by luciferase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.25, HBA 5, HBD 1, PSA 68.12, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(c2ccoc2)c2ccc(OC)cc2C1=O
InChIKey: MDZBYXRVSJNKGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma transfected in NIH3T3 cells by luciferase activity assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.29, ALogP 2.85, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: JNVDPIPWLMZECZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 427.5, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: JNVDPIPWLMZECZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.5, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: SGYDRBBPYPDBRO-WNIOSIORSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst5
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1032.26
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: PEORIWUYJQYMKR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 616.14, ALogP 7.45, HBA 6, HBD 2, PSA 124.51, QED 0.19
Compound (SMILES): Cc1nc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)s1
InChIKey: GYIVTDQIAWKBFH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 558.1, ALogP 8.57, HBA 6, HBD 1, PSA 77.24, QED 0.22
Compound (SMILES): CCOc1nc(C(=O)NCc2ccccc2S(N)(=O)=O)cc(N)c1C#N
InChIKey: FTIAKTLRFKSDFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 375.41, ALogP 0.51, HBA 7, HBD 3, PSA 161.19, QED 0.66
Compound (SMILES): CCOc1nc(C(=O)NCc2cccnc2)cc(N)c1C#N
InChIKey: SZBUKBINUVLFEL-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.32, ALogP 1.26, HBA 6, HBD 2, PSA 113.92, QED 0.86
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DNIBTKHTGSPUNA-RHSAGAAYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst5
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 956.16, ALogP -2.54, HBA 14, HBD 13, PSA 355.08, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJFQQZVNWDEHSX-OYZRLRPPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1396.66
Compound (SMILES): CCOC(=O)C1=C(C23CC4CC(CC(C4)C2)C3)c2ccc(OC)cc2C1=O
InChIKey: OEYXOKUIRFJMDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma transfected in NIH3T3 cells by luciferase activity assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.46, ALogP 4.42, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CCOC(=O)CC1=C(c2ccccc2)c2ccc(OC)cc2C1=O
InChIKey: PNKYVTUJAHEYNV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma transfected in NIH3T3 cells by luciferase activity assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.36, ALogP 3.65, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: JNVDPIPWLMZECZ-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 427.5, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: MFXLHBQIIUCFFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 439.51, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: WIUGVXOSBXINHH-UPRLRBBYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 515.66, ALogP 3.13, HBA 4, HBD 3, PSA 123.04, QED 0.21
Compound (SMILES): NC(N)=NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: ZPOQUKYSTRZAFA-JIMJEQGWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.62, ALogP 2.95, HBA 4, HBD 3, PSA 119.96, QED 0.24
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3cccnc3)C4)C(=O)N12.[Na+]
InChIKey: SQIIBGAETATCOD-KFLCVYELSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of Bacteroides fragilis CcrA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.51, ALogP 2.93, HBA 6, HBD 1, PSA 73.74, QED 0.62
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: CXFZVMNJDDJQGD-SYAJIYQZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 544.69, ALogP 1, HBA 8, HBD 5, PSA 164.32, QED 0.28
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(-c3ccc(C(=O)O)cc3)nc2)cc(N)c1C#N
InChIKey: JPSDPJFIFFHAFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.43, ALogP 2.62, HBA 7, HBD 3, PSA 151.22, QED 0.53
Compound (SMILES): CCCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: CBCPHZVXQVWPLO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 640.16, ALogP 9.09, HBA 5, HBD 2, PSA 93.45, QED 0.16
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: XTMQYZFYOUNZTG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 640.16, ALogP 9.08, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCCO)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: XRQTUPXDVGGSJV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 642.13, ALogP 7.67, HBA 6, HBD 3, PSA 113.68, QED 0.14
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: LAPUEQHNBGENHI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 626.13, ALogP 8.65, HBA 5, HBD 1, PSA 84.66, QED 0.19
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCCCC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: QHMSRISIRCNPDC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 666.19, ALogP 9.57, HBA 5, HBD 1, PSA 84.66, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SUNPDQJDGHFTAE-UIGMUVSQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 728.9, ALogP -2.17, HBA 9, HBD 11, PSA 320.82, QED 0.03
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIKey: UUHHIZPURXKFMO-ZAUZBPKXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 691.82, ALogP -0.73, HBA 8, HBD 10, PSA 246.19, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: MDGFODBLNHDNRA-VHAFNFBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 700.84, ALogP -1.96, HBA 9, HBD 10, PSA 299.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KMKJBPOJYAPFSZ-OGKWMSSFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 662.79, ALogP -1.71, HBA 9, HBD 9, PSA 291.92, QED 0.06
Compound (SMILES): CN1C(=O)CCCCCCCCC(=O)OCC2C(CC3CCC2N3C)c2ccc1cc2
InChIKey: DBPGONCPPLDYIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.6, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CN1CCCCCCCCCC(=O)OCC2C(CC3CCC2N3C)c2ccc1cc2
InChIKey: GFWKSCDPOYKBDG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.62, ALogP 5.37, HBA 4, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1
InChIKey: LKXMYEXGCGGDSC-GOGZTAQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 613.76, ALogP 1.79, HBA 6, HBD 6, PSA 161.67, QED 0.1
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCNCC1
InChIKey: NISOYWYHGOQPMJ-IDZRBWSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 613.76, ALogP 1.65, HBA 6, HBD 6, PSA 161.67, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
InChIKey: ZQUWNPZLQBVXOY-GOGZTAQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 672.79, ALogP 0.21, HBA 7, HBD 6, PSA 224.33, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-ISSPZXTRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(c3cc5c(s3)CCOC5)C4)C(=O)N12.[Na+]
InChIKey: KFRUINCRKCXKEP-KOQARVEBSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.59, ALogP 3.67, HBA 7, HBD 1, PSA 70.08, QED 0.56
Compound (SMILES): CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)nc2C1.[Na+]
InChIKey: XREVOTNYKGMPMS-FPJIVHIKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.36, ALogP 0.55, HBA 6, HBD 1, PSA 78.67, QED 0.63
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COC/C=C/COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: ROPUFHDVQJKHLC-FMUXCGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 542.67, ALogP 0.78, HBA 8, HBD 5, PSA 164.32, QED 0.22
Compound (SMILES): CCOc1nc(C(=O)N(C)Cc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: GJNVKVRPPJSIIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 1.61, HBA 7, HBD 1, PSA 126.38, QED 0.8
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CC[C@@H]2CNCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: WYRQQFDMLRUZJT-YOZOANEFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.72, ALogP 1.59, HBA 6, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): CN1CCCCCCCCCCCC(=O)OCC2C(CC3CCC2N3C)c2ccc1cc2
InChIKey: RDLXBTKNMZJTIX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.67, ALogP 6.15, HBA 4, HBD 0, PSA 32.78, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O
InChIKey: ARWCLLJIZYWWEN-FQQJIQDSSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Activation of mouse RNase L assessed as ability to cleave 5'-[32P]r(C11U2C7)
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1414.83
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-GIFUDOJISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: HTSRDLNRKNCSLJ-XFBWMNOSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 643.79, ALogP 1.88, HBA 6, HBD 5, PSA 195.23, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-OQIMXIDESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1
InChIKey: AIBOPTDBFGOAQA-XFBWMNOSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIKey: ZTBIYCCYYNUCCA-RRGQHJHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 570.74, ALogP 3.07, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: JMAZWXVWUNQOOV-IHUVGRGJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 662.84, ALogP 3.85, HBA 5, HBD 4, PSA 152.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1ccccc1
InChIKey: AEBQLEXRXNCRKU-LBFZIJHGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 605.78, ALogP 4.95, HBA 4, HBD 4, PSA 120.54, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-RQJNEPOFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)CSCC4)C(=O)N12.[Na+]
InChIKey: HHGFWQVGBHTXHX-ZDFSRXSCSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of Bacteroides fragilis CcrA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCC4)C(=O)N12.[Na+]
InChIKey: XZDJADKCMCXIOZ-DPIAUDMESA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 303.34, ALogP 1.44, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCSC4)C(=O)N12.[Na+]
InChIKey: UIPRPTNYUKOWQQ-WBFSQFMTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CBYUHNUWXQDWES-CDGIZJEVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1281.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: UOCAIYFOHCIBRJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 644.19, ALogP 8.06, HBA 6, HBD 1, PSA 101.73, QED 0.17
Compound (SMILES): CC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: BURHZYQNFRNJRU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 579.1, ALogP 9.01, HBA 5, HBD 1, PSA 81.42, QED 0.19
Compound (SMILES): CN(C)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: XUMVNVAISTUOEN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 580.13, ALogP 8.87, HBA 5, HBD 1, PSA 67.59, QED 0.2
Compound (SMILES): C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2.Cl
InChIKey: OIRUWDYJGMHDHJ-AFXVCOSJSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of imatinib-resistant PDGFR D842V mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 587.71, ALogP 4.16, HBA 9, HBD 6, PSA 172.6, QED 0.16
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(Cl)ccc3-c3cccnc3)cc1)n2C1CCCCC1
InChIKey: HQPJTGDPZVWHDP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 538.05, ALogP 8.2, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: OSGQGACLOZKMGC-FMUXCGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.74, ALogP 1.49, HBA 8, HBD 5, PSA 155.09, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COC/C=C/CSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIKey: WNCWRKVDDYUUDN-OKXPKZCCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 500.66, ALogP 0.1, HBA 7, HBD 5, PSA 145.86, QED 0.23
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1Cl
InChIKey: ZVDDPXIWKBBCQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 383.86, ALogP 2.05, HBA 6, HBD 2, PSA 111.38, QED 0.79
Compound (SMILES): CC(C)Oc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1Cl
InChIKey: UGKKDOKVLSCRFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.88, ALogP 2.44, HBA 6, HBD 2, PSA 111.38, QED 0.77
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: MFXLHBQIIUCFFZ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.51, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCS(=O)(=O)C4)C(=O)N12.[Na+]
InChIKey: VPGJCAZRMJTNIN-WBFSQFMTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.38, ALogP 0.04, HBA 7, HBD 1, PSA 109.57, QED 0.59
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCOC4)C(=O)N12.[Na+]
InChIKey: CWYBVIFMIWAZCB-WBFSQFMTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 305.32, ALogP 0.64, HBA 6, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIKey: ZXTUAZXXFAUSMU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.06, ALogP 8.81, HBA 4, HBD 1, PSA 64.35, QED 0.23