lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)N(C)C(=O)OCc4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: ZHKXAQWLEWMTMF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 654.73, ALogP 3.63, HBA 11, HBD 3, PSA 189.36, QED 0.24
Compound (SMILES): COc1cc(C(=O)N[C@@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)ccc1O
InChIKey: WQQGWSHSBOBISV-NBWQQBAWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 716.9, ALogP 4.91, HBA 8, HBD 5, PSA 171.29, QED 0.07
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NN4CCC4)ccc3N2)c(O)c2cccnc21
InChIKey: PPNXOVJRTDFBIN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.65, ALogP 1.58, HBA 10, HBD 4, PSA 175.09, QED 0.32
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)c(O)c2cccnc21
InChIKey: SKCSOGGZVODZAP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 506.57, ALogP 1.32, HBA 9, HBD 4, PSA 185.84, QED 0.39
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)(OC)OC)C(=O)OC2
InChIKey: KPOOKSMWSHKVEC-UXBLZVDNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.34, ALogP 3.35, HBA 7, HBD 1, PSA 91.29, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: MAPXATSSORDMDF-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.51, ALogP 4.67, HBA 4, HBD 3, PSA 92.61, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(Nc2cc(N(CCCN(C)C)C(=O)Nc3c(C)cccc3Cl)ncn2)cc1
InChIKey: XIFDWULJBGHZEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 510.09, ALogP 6.02, HBA 6, HBD 2, PSA 76.63, QED 0.33
Compound (SMILES): CNc1cc(N(CCCN(C)C)C(=O)Nc2c(Cl)cccc2Cl)ncn1
InChIKey: IMRDNAKJLDWXSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 397.31, ALogP 3.82, HBA 5, HBD 2, PSA 73.39, QED 0.74
Compound (SMILES): CCN(CC)CCNc1cc(N(C)C(=O)Nc2c(Cl)cccc2Cl)ncn1
InChIKey: BSYMJQPYSZCGOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.34, ALogP 4.21, HBA 5, HBD 2, PSA 73.39, QED 0.68
Compound (SMILES): O=Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: YGOFXMYTDHDBAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 534.08, ALogP 6.42, HBA 4, HBD 2, PSA 61.44, QED 0.33
Compound (SMILES): COCCOCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: GNWYRGSZYKTRDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 510.48, ALogP 1.04, HBA 11, HBD 3, PSA 167.53, QED 0.34
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Cc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: ZJRLORBIIUEFCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 491.62, ALogP 3.36, HBA 6, HBD 1, PSA 85.85, QED 0.57
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2N)CC1
InChIKey: WPPDGWMXKWIRFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 524.67, ALogP 3.5, HBA 8, HBD 2, PSA 111.87, QED 0.47
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2O)CC1
InChIKey: GKBXPMCATFNHQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 525.66, ALogP 3.62, HBA 8, HBD 2, PSA 106.08, QED 0.51
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(C)c(C)c(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: VRFYHMPLFWXUSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 537.71, ALogP 4.53, HBA 7, HBD 1, PSA 85.85, QED 0.5
Compound (SMILES): O=C(CC1CC(c2ccc(O)cc2)=NO1)OCC1CCCCC1
InChIKey: UFFFPSXGPYDVQV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.39, ALogP 3.4, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): CC(O)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1
InChIKey: MEDCSAIBLDFSTK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.4, ALogP 4.46, HBA 5, HBD 1, PSA 51.58, QED 0.71
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCC(=O)O)ccc3N2)c(O)c2cccnc21
InChIKey: CMAWYPQHHCFAJC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.61, ALogP 1.18, HBA 12, HBD 5, PSA 235.45, QED 0.23
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc3N2)c(O)c2cccnc21
InChIKey: IGGVHKFXCOTQGN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 626.67, ALogP 3.18, HBA 10, HBD 5, PSA 209.15, QED 0.18
Compound (SMILES): Nc1cc(C2(N3C(=O)c4cc(I)ccc4N(CCN4CCOCC4)C(=O)[C@@H]3c3ccc(Cl)cc3)CC2)ccc1Cl
InChIKey: SKDYLCZPJKRLHY-MHZLTWQESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 691.4, ALogP 5.73, HBA 5, HBD 1, PSA 79.11, QED 0.26
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCCN2
InChIKey: CPRSNEKBYDXJTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 274.41, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): CCN1CCCc2cc(OCCCN3CCCCC3)ccc21
InChIKey: CULFEDKKBQEIGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 302.46, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2
InChIKey: ZJNUNXIOAUAFSP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.59, ALogP 1.39, HBA 9, HBD 4, PSA 171.85, QED 0.36
Compound (SMILES): NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3ccccc3n(NC3CCC3)c1=O)=N2
InChIKey: LJLDOPYVVWWDLS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 504.55, ALogP 0.79, HBA 9, HBD 5, PSA 184.98, QED 0.34
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)COCP(=O)(O)O)C(=O)OC2
InChIKey: UGCNBZQMMLZPQQ-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 372.31, ALogP 2.02, HBA 6, HBD 3, PSA 122.52, QED 0.38
Compound (SMILES): CCN(CC)CC(C)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: XMIFFJHPERVCLO-KREQFDAOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 3427 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.15, ALogP 2.96, HBA 5, HBD 2, PSA 67.92, QED 0.49
Compound (SMILES): CCN(CC)CC(C1CCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: OGUFRVWONJSCFY-BDMLFTSDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 594.24, ALogP 4.13, HBA 5, HBD 2, PSA 67.92, QED 0.41
Compound (SMILES): CCN(CC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: QTJSMJTVECGMBP-NWBPNMJXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 608.27, ALogP 4.52, HBA 5, HBD 2, PSA 67.92, QED 0.39
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)NC(N)=O
InChIKey: BBOJRUNYDZZGNH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.44, ALogP 4.14, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4csc5ccccc45)c3)cc12
InChIKey: YULFZKNFQQGIAT-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 414.53, ALogP 5.1, HBA 5, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccncc1
InChIKey: CSIODYUJBFAVFY-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.43, ALogP 3.64, HBA 5, HBD 1, PSA 73.92, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(CCCN(C)C)C(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1
InChIKey: MLKNQJQJCGKORZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 574.56, ALogP 6.24, HBA 7, HBD 2, PSA 85.86, QED 0.24
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)N(Cc1ccccc1)c1cc(Nc2ccc(F)cc2)ncn1
InChIKey: VVAKISYAKZFMOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.93, ALogP 6.56, HBA 4, HBD 2, PSA 70.15, QED 0.34
Compound (SMILES): CN(C)CCCNc1cc(N(C)C(=O)Nc2c(Cl)cccc2Cl)ncn1
InChIKey: JDESILWZISWFIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 397.31, ALogP 3.82, HBA 5, HBD 2, PSA 73.39, QED 0.7
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccc(F)cc3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: REFUSBFXTDLFNM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 524.06, ALogP 6.75, HBA 3, HBD 2, PSA 44.37, QED 0.36
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccccc3Cl)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: JSFSSLGRLOSSKW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 540.51, ALogP 7.26, HBA 3, HBD 2, PSA 44.37, QED 0.33
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: ZHXNIYGJAOPMSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 623.85, ALogP 5.69, HBA 8, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ncn2)cc1
InChIKey: YVZQOCLXMWGDHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 635.69, ALogP 7.19, HBA 7, HBD 3, PSA 111.72, QED 0.15
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(NC(=O)c4cc5ccccc5n4C)ccc3C)ncn2)cc1
InChIKey: DNVXFBCUKVIKEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 620.76, ALogP 6.66, HBA 8, HBD 3, PSA 116.65, QED 0.14
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(NC(=O)c4cc5ccccc5s4)ccc3C)ncn2)cc1
InChIKey: XUASKENDBLPZPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 623.78, ALogP 7.38, HBA 8, HBD 3, PSA 111.72, QED 0.13
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ncn2)cc1
InChIKey: NPBPPTPGWGVYGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 635.69, ALogP 7.19, HBA 7, HBD 3, PSA 111.72, QED 0.15
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(COCc3cnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)c2)CC1
InChIKey: XIABTCSDBYIJTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 534.68, ALogP 4.71, HBA 6, HBD 1, PSA 91.84, QED 0.47
Compound (SMILES): COc1ccc(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: YWVLIRJSHTUKIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 539.68, ALogP 3.93, HBA 8, HBD 1, PSA 95.08, QED 0.49
Compound (SMILES): CNC(=O)Nc1snc(SC(c2ccccc2)c2ccc(Cl)cc2)c1C(N)=O
InChIKey: MVNXGVRGJAIDMD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.96, ALogP 4.53, HBA 5, HBD 3, PSA 97.11, QED 0.5
Compound (SMILES): CNC(=O)Nc1snc(SCc2ccc(Cl)cc2)c1C#N
InChIKey: CXVCCFWINYQPRS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.85, ALogP 3.71, HBA 5, HBD 2, PSA 77.81, QED 0.83
Compound (SMILES): CC(C)(C)COC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: QJZAHLWVHDDSFE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.35, ALogP 2.86, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): O=C(CC1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(CC2CCCCC2)CC2CCCCC2)CC1
InChIKey: DOYFFOORPOMQKB-QMGHSOKHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 633.32, ALogP 7.25, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CNCP(=O)(O)O)C(=O)OC2
InChIKey: SDULPTOQJFBJCY-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.33, ALogP 1.59, HBA 6, HBD 4, PSA 125.32, QED 0.32
Compound (SMILES): CCN(CC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1
InChIKey: OCUATQXDWXBVSN-HVOJNWKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 608.27, ALogP 5.23, HBA 5, HBD 2, PSA 67.92, QED 0.35
Compound (SMILES): CC(=O)NCC#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: OCTFOYVLLVCAJD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 330.41, ALogP 3.21, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): C=CCOC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
InChIKey: JUEOUKGEDWBKDD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 590.64, ALogP 2.28, HBA 11, HBD 4, PSA 198.15, QED 0.27
Compound (SMILES): Cc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: BWJZWGVPPXHFLK-MHZLTWQESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 664.37, ALogP 5.97, HBA 4, HBD 0, PSA 53.09, QED 0.31
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCCN2CC1CCCCC1
InChIKey: NYJYODFTHLFMNE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 370.58, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCc2cc(OCCCN3CCCCC3)ccc21
InChIKey: YYGKOGGYOJTWMV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 414.57, ALogP 4.08, HBA 4, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIKey: LDQKDRLEMKIYMC-XMMPIXPASA-N
Target: Acetyl-Coenzyme A carboxylase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q1HEC0
Assay: Inhibition of rat acetyl-CoA carboxylase 2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.63, ALogP 4.17, HBA 4, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
InChIKey: PQVCEZVKPWHTFF-QFIPXVFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 480.57, ALogP 3.71, HBA 8, HBD 2, PSA 129.57, QED 0.26
Compound (SMILES): O=c1c2c(ccc3nc(C4=NCCN4)sc32)ncn1Cc1ccccc1
InChIKey: KGAUGVWFFBMHKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 2.4, HBA 7, HBD 1, PSA 72.17, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4ccccc4Cl)ncn3)cc2)CC1
InChIKey: YBDXBHLSQIYFMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 451.96, ALogP 4.29, HBA 6, HBD 2, PSA 76.63, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1
InChIKey: LLFKLRYNPXQRCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 503.43, ALogP 5.92, HBA 6, HBD 2, PSA 82.62, QED 0.36
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: GEIBEOSSYAMBAM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 595.11, ALogP 7.7, HBA 4, HBD 1, PSA 59.37, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: MAIHPJBPZCPABQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 582.07, ALogP 7.79, HBA 4, HBD 1, PSA 65.36, QED 0.31
Compound (SMILES): O=C(CNC1(c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: VNRGGBQHBMTPMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 574.06, ALogP 7.63, HBA 3, HBD 2, PSA 44.37, QED 0.29
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccccc3F)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: LONQQIRBANTCGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 524.06, ALogP 6.75, HBA 3, HBD 2, PSA 44.37, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnn(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: GBZQYCVJSLHSGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 391.43, ALogP 3.31, HBA 7, HBD 1, PSA 113.92, QED 0.66
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CN(C)Cc3cnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)c2)CC1
InChIKey: BODDOMUCKPUVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 547.73, ALogP 4.63, HBA 6, HBD 1, PSA 85.85, QED 0.47
Compound (SMILES): CCC(Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
InChIKey: HEEKPDWNVFGASY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.91, ALogP 3.89, HBA 5, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): CC[C@@H](Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
InChIKey: HEEKPDWNVFGASY-SNVBAGLBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.91, ALogP 3.89, HBA 5, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): CC[C@H](Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
InChIKey: HEEKPDWNVFGASY-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 384.91, ALogP 3.89, HBA 5, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): C#CCOC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
InChIKey: QYSCJAVTMFOPPW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 588.62, ALogP 1.73, HBA 11, HBD 4, PSA 198.15, QED 0.28
Compound (SMILES): Nc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: DIRPNNUWQMTLTK-MHZLTWQESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 679.39, ALogP 5.63, HBA 5, HBD 1, PSA 79.11, QED 0.26
Compound (SMILES): CN(C)CCCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2N)C(=O)c2cc(I)ccc21
InChIKey: JRZMBZBPVQMTFT-SANMLTNESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 651.38, ALogP 6.25, HBA 4, HBD 1, PSA 69.88, QED 0.18
Compound (SMILES): CN(C)CCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2N)C(=O)c2cc(I)ccc21
InChIKey: CUXYJJOQGJZCMF-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 637.35, ALogP 5.86, HBA 4, HBD 1, PSA 69.88, QED 0.26
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)NCCC2
InChIKey: WVNMKSLFACPJFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 274.41, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): CCN1CCCc2ccc(OCCCN3CCCCC3)cc21
InChIKey: GXVSBAOMIDCJHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 302.46, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): COc1c(C)c2c(c(O)c1CC=C(C)C)C(=O)OC2
InChIKey: NPMVXPUWUHWDSQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 262.3, ALogP 2.89, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): COC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: MPUMXPGVPTWUJV-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 292.33, ALogP 2.51, HBA 5, HBD 1, PSA 64.99, QED 0.67
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3c(C)cccc3Cl)ncn2)cc1
InChIKey: ZNMGAIBQNDSWFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.02, ALogP 5.57, HBA 6, HBD 2, PSA 82.62, QED 0.39
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3c(Cl)cccc3C(F)(F)F)ncn2)cc1
InChIKey: TXFDGOGUBYLWBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 536.99, ALogP 6.28, HBA 6, HBD 2, PSA 82.62, QED 0.32
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccccc3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: VIWFGXCQKASMCL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.07, ALogP 6.61, HBA 3, HBD 2, PSA 44.37, QED 0.38
Compound (SMILES): O=C(CNC1(c2ccc(-c3cccc(Cl)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: KLCOZLYYGBILED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 540.51, ALogP 7.26, HBA 3, HBD 2, PSA 44.37, QED 0.33
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-n1nnc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: GBWZWWMRUGIEDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.43, ALogP 3.31, HBA 7, HBD 1, PSA 113.92, QED 0.66
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: RAOLAYXVJBCRAY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.99, HBA 5, HBD 1, PSA 96.35, QED 0.61
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CNCc3cnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)c2)CC1
InChIKey: WZYVNWKJPGKXRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 22340 nM (pChEMBL 4.650000095367432)
Descriptors: MW 533.7, ALogP 4.29, HBA 6, HBD 2, PSA 94.64, QED 0.47
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: CNJKPUBUFXVNCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 509.66, ALogP 3.92, HBA 7, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): COc1ccc(-c2coc3ccc(F)cc3c2=O)cc1
InChIKey: ACYMNXQHDONEGB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 by EROD assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): NCCCCNC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: DXZLYCSOKUOUTP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 1.13, HBA 5, HBD 3, PSA 96.94, QED 0.66
Compound (SMILES): COC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: AIXMJTYHQHQJLU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 235.24, ALogP 1.45, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2
InChIKey: IIXMTUOKDXAXGR-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.31, ALogP 2.6, HBA 4, HBD 3, PSA 104.06, QED 0.43
Compound (SMILES): C[C@H](c1cc(F)c(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: RETYZFIEVMZHPB-CRYYWNKWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 697.38, ALogP 5.94, HBA 5, HBD 1, PSA 79.11, QED 0.26
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CNCC2
InChIKey: WFDRBOQTHQNJKI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 274.41, ALogP 2.59, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CCN1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: RBIWQPWBRGMJJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 302.46, ALogP 3.32, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN(CC1CCCCC1)CC2
InChIKey: VOXRSAQARRAPOI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 370.58, ALogP 4.88, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ncccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: NHBUGOYHTMPKCG-QGRQJHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 687.86, ALogP 4.29, HBA 8, HBD 5, PSA 174.95, QED 0.08
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1cnccc1N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: OYUYLCNOZNRGMP-QGRQJHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 686.88, ALogP 4.17, HBA 8, HBD 5, PSA 180.74, QED 0.08
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1cnccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SINWTMOSLZCHJK-QGRQJHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 687.86, ALogP 4.29, HBA 8, HBD 5, PSA 174.95, QED 0.08
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)Cc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: AYQISFHBSOMDOT-WNOXWKSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 685.89, ALogP 4.52, HBA 7, HBD 4, PSA 154.72, QED 0.09
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC4CCCC4)ccc3N2)c(O)c2cccnc21
InChIKey: UETQKIUTZSLQRY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 574.68, ALogP 2.9, HBA 9, HBD 4, PSA 171.85, QED 0.32
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCP(=O)(O)O)C(=O)OC2
InChIKey: YHXAGGDIEFFREH-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.31, ALogP 2.44, HBA 5, HBD 3, PSA 113.29, QED 0.41
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCCP(=O)(O)O)C(=O)OC2
InChIKey: ZUCGXURBMIPEHM-UXBLZVDNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 370.34, ALogP 2.83, HBA 5, HBD 3, PSA 113.29, QED 0.38
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2
InChIKey: AGGQRAVZPKFXET-XBXARRHUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 342.28, ALogP 2.05, HBA 5, HBD 3, PSA 113.29, QED 0.43
Compound (SMILES): CC(C)n1cnc2ccc3nc(C(=N)NCCN(C)C)sc3c2c1=O
InChIKey: QIYPQJHMRBXGMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 2.06, HBA 7, HBD 2, PSA 86.9, QED 0.54
Compound (SMILES): CNC(=O)Nc1snc(SCc2ccc(Cl)cc2)c1C(N)=O
InChIKey: OJNYWHSZTYNGPE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.86, ALogP 2.94, HBA 5, HBD 3, PSA 97.11, QED 0.72
Compound (SMILES): CNC(=O)Nc1snc(SC(C)c2ccc(Cl)cc2)c1C(N)=O
InChIKey: ZZRZYNUVVRVWRW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.89, ALogP 3.5, HBA 5, HBD 3, PSA 97.11, QED 0.7
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3c(F)cccc3F)ncn2)cc1
InChIKey: QENVJRRFNDPZHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.52, ALogP 4.89, HBA 6, HBD 2, PSA 82.62, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3ccccc3OC)ncn2)cc1
InChIKey: QCHYNKJLYYQGDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 4.62, HBA 7, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)cc1
InChIKey: KMERXLGXPALCEO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 531.08, ALogP 6.48, HBA 4, HBD 2, PSA 68.16, QED 0.37
Compound (SMILES): O=C(CNC1(c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: KQEZVNVONIRPFK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 590.06, ALogP 7.51, HBA 4, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)cs1
InChIKey: ZRYFIFNRWJOQDZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 405.52, ALogP 6.07, HBA 4, HBD 1, PSA 70.32, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1csc(-c2ccc(OC(C)C)c(C#N)c2)c1
InChIKey: WFLKTQXUFYJPRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 405.52, ALogP 6.07, HBA 4, HBD 1, PSA 70.32, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2C)CC1
InChIKey: IGDFNCLISYKTLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 523.68, ALogP 4.23, HBA 7, HBD 1, PSA 85.85, QED 0.52
Compound (SMILES): CCOC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: RTWSFUQCGPKTFP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 249.27, ALogP 1.84, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CCCOC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: YHVTULFMEFGWIM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.29, ALogP 2.23, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CC(=O)NC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)C1CC1
InChIKey: BWRFNKNUWCJMFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 370.47, ALogP 3.99, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1)C(C)=O
InChIKey: XKRMRAGFVNZMRO-HVOJNWKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 622.25, ALogP 4.76, HBA 5, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): O=C(CC1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(CN2C(=O)CCC2=O)C2CCCCC2)CC1
InChIKey: FEHBCKMPFWAMEF-RCPMZQIYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 634.22, ALogP 4.04, HBA 6, HBD 2, PSA 102.06, QED 0.38
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCc4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: YPEDUBJNABFKJF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 640.7, ALogP 3.29, HBA 11, HBD 4, PSA 198.15, QED 0.21
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)COCP(=O)(O)O)C(=O)OC2
InChIKey: FXMQYUZSOIGHFH-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 370.34, ALogP 2.57, HBA 5, HBD 3, PSA 113.29, QED 0.38
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)CNCCP(=O)(O)O)C(=O)OC2
InChIKey: BFBLPUNSIFCKOX-VZUCSPMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.38, ALogP 2.19, HBA 5, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)nc2N)C(=O)c2cc(I)ccc21
InChIKey: AOFJFROKSQUNCA-QHCPKHFHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 655.32, ALogP 4.97, HBA 6, HBD 1, PSA 97.99, QED 0.2
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: PSVDNXCKGLLSNE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 414.57, ALogP 3.69, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(OCCCN3CCCCC3)ccc2C1
InChIKey: HAOWXJHLNMKAFU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 414.57, ALogP 3.69, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCN)ccc3N2)c(O)c2cccnc21
InChIKey: WOIARNYURGVZHM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.63, ALogP 0.91, HBA 10, HBD 5, PSA 197.87, QED 0.26
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(C)/C=C/P(=O)(O)O)C(=O)OC2
InChIKey: GESVWYROBIVULS-PIAAQLDDSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.3, ALogP 2.56, HBA 5, HBD 3, PSA 113.29, QED 0.42