lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)CC[N+]1(C)CCCC21.[I-]
InChIKey: VNPNCSVTUKMVBP-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 310.42, ALogP 4.33, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1cccc(-c2ccccc2)n1
InChIKey: TVQIAQPBIDLYOL-OYRHEFFESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.54, ALogP 4.03, HBA 8, HBD 2, PSA 110.51, QED 0.36
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: JQJNGAWEMYQJIQ-INIZCTEOSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 357.36, ALogP 5.05, HBA 2, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: KAGWQDFFFLWBFD-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.79, ALogP 3.23, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MDZDGTOVZQFZQY-JUKAJOCCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1298.61
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: GETVVUWUPLHXBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.41, ALogP 2.41, HBA 6, HBD 3, PSA 126.65, QED 0.51
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1
InChIKey: GDIQYNLNVFYZFH-FCKNSPPLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.88, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): CN1CCN(c2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: DJBOWTBDWVSNIU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.36, ALogP 1.77, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC(c4ccccc4)C3)[nH]c(=O)c2s1
InChIKey: WVDSPMABZYFEEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 3.67, HBA 5, HBD 2, PSA 77.67, QED 0.56
Compound (SMILES): CC(C)[C@H]1CNC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n21
InChIKey: JKNBNAZZNVQNBP-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Kinase Enzymatic Assay: Kinase enzymatic reactions were performed in 384-well microplates using a 12-channel Caliper LabChip instrument as a detection device. The enzymatic phosphorylation of a peptide results in a change in net charge, enabling electrophoretic separation of product from substrate. As substrate and product are separated, two peaks of fluorescence are observed. Change in the relative fluorescence intensity of the substrate and product peaks is the parameter measured, reflecting enzyme activity. In the presence of an inhibitor, the ratio between product and substrate is altered. The signal of the product decreases, while the signal of the substrate increases.For the measurement of CDK2/cyclinE activity, enzyme (0.22 nM) was incubated with 100 mM ATP and the phosphoacceptor substrate peptide (1 mM) for one hour. For the measurement of CDK4/CyclinD activity, enzyme (0.85 nM) was incubated with 200 mM ATP and the phosphoacceptor substrate peptide (1 mM) for three hours. Potential inhibitor compounds (as HCl salts) were tested using 12-point dose response curves in single point at the Km for ATP.
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.49, ALogP 1.92, HBA 8, HBD 3, PSA 100, QED 0.61
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1
InChIKey: IZURDRXMCYDUFB-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): FC(F)(F)c1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: RKKCETDJEOCIOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.54, ALogP 4.95, HBA 9, HBD 2, PSA 88.09, QED 0.5
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN(C)C)c3)c(=O)n12
InChIKey: QELDSOIUAJIEGL-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.61, ALogP 3.74, HBA 9, HBD 2, PSA 112.34, QED 0.42
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: JQJNGAWEMYQJIQ-INIZCTEOSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.36, ALogP 5.05, HBA 2, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: KAGWQDFFFLWBFD-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 316.79, ALogP 3.23, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccc(F)cc4)[nH]n3)c2cc1OC
InChIKey: MBDHUNWSWSQSLU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin T expressed in insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 365.37, ALogP 3.92, HBA 6, HBD 2, PSA 84.95, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: GETVVUWUPLHXBE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 366.41, ALogP 2.41, HBA 6, HBD 3, PSA 126.65, QED 0.51
Compound (SMILES): Cc1ccc(Oc2nc3cc(C#Cc4ccccc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: PDRSUSNUEHCSFJ-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.84, ALogP 5.42, HBA 3, HBD 2, PSA 75.21, QED 0.45
Compound (SMILES): Cc1cn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)nn1
InChIKey: NIRYQCLETDJFCI-DZXZBOGNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 399.58, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: JQJNGAWEMYQJIQ-INIZCTEOSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.36, ALogP 5.05, HBA 2, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): CCCCCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCCCCC)Cc1cc(NC(=N)N)cc(c1OCCCCCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl
InChIKey: MROBWVIRFFMIPA-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: O00206
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 889.21, ALogP 9.46, HBA 7, HBD 12, PSA 275.29, QED 0.02
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIKey: HARRKNSQXBRBGZ-GVKWWOCJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.57, ALogP 4.34, HBA 5, HBD 1, PSA 78.91, QED 0.81
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: JQJNGAWEMYQJIQ-INIZCTEOSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 357.36, ALogP 5.05, HBA 2, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MDZDGTOVZQFZQY-JUKAJOCCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1298.61
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: JQJNGAWEMYQJIQ-INIZCTEOSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.36, ALogP 5.05, HBA 2, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-CCYWVKEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: AJCFNNQIAALHAB-CCKDNWSJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4567 nM (pChEMBL 5.340000152587891)
Descriptors: MW 3459.04
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NC4CCc5ncccc54)c(=O)n1c23
InChIKey: HPCUWKZSSJYKGG-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells harboring NFkB promoter-driven secreted alkaline phosphatase assessed as induction of NFkB after 12 hrs by spectrophotometric assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.42, ALogP 3.17, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): COc1ccc(N2CN=c3s/c(=C/c4ccc(Cl)cc4)c(=O)n3C2)cc1
InChIKey: PLSRDSGHHGDMEV-LICLKQGHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.88, ALogP 2.46, HBA 6, HBD 0, PSA 46.83, QED 0.7
Compound (SMILES): N#Cc1ccc(CS(=O)(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: IJWKBZSTSGACBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 329.41, ALogP 2.72, HBA 6, HBD 1, PSA 96.84, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: VFCWWTCOEZADQB-HMUXIDDZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Abz-NleF*-6 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorometric assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 654.83, ALogP 4.71, HBA 8, HBD 2, PSA 123.63, QED 0.34
Compound (SMILES): CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)O
InChIKey: FKCHQVAUMXHVAZ-HWKANZROSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.31, ALogP 1, HBA 7, HBD 3, PSA 164.62, QED 0.45
Compound (SMILES): C[C@@]12COc3c(Br)cccc3[C@@H]1CCN2
InChIKey: GKALLXNUCAXRAR-JOYOIKCWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 268.15, ALogP 2.68, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: DYVXXBLQVDUVLA-GRTHMEJHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4316 nM (pChEMBL 5.369999885559082)
Descriptors: MW 3463.96
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: WBJBLYZJVUELNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 430.49, ALogP 2.36, HBA 6, HBD 2, PSA 118.11, QED 0.64
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: JWNYYLTWLQRQSN-MDZDMXLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 39950 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.55, ALogP 4.36, HBA 7, HBD 1, PSA 88.54, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)Cc1ccc(O)cc1)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FDDCPVCEEAPPMX-OUMKONITSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1627.94
Compound (SMILES): O=C(O)C1Cc2cc(O)c(O)c(I)c2C=N1
InChIKey: JIMPMJAEPCESCM-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney microsomal LAP using l-leucine-7-amido-4-methylcoumarin as substrate incubated for 60 mins measured every 3 mins by fluorescence assay
Measurement: IC50 = 63580 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.08, ALogP 1.13, HBA 4, HBD 3, PSA 90.12, QED 0.53
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4ccnnc4)c3)CC2)c(N)n1
InChIKey: UNGXAKLKRHIMSF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.41, ALogP 1.42, HBA 8, HBD 2, PSA 110.08, QED 0.73
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ASERKSOCZIFEBU-OTILHAGQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 2934.57
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4NC[C@@H]23)CC1
InChIKey: WCICLOUJTXBWJG-KBLCWGLDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 654.58, ALogP 5.7, HBA 5, HBD 2, PSA 103.78, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIKey: PONJARPOWZXBHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 408.85, ALogP 3.87, HBA 6, HBD 1, PSA 92.88, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1
InChIKey: NKPVPVBQEBEDTM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 13.56 nM (pChEMBL 7.869999885559082)
Descriptors: MW 425.41, ALogP 2.98, HBA 6, HBD 0, PSA 80.56, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)CNCC12C(c1ccc(Br)cc1)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: SCOUCXHLIZREQG-XHLNEMQHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 809.61, ALogP 7.51, HBA 5, HBD 3, PSA 81.64, QED 0.16
Compound (SMILES): CCCCc1nc(C)c(Cc2nc(Cc3ccccc3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: QSCJQARBOMRQCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 588.67, ALogP 5.52, HBA 9, HBD 1, PSA 132.7, QED 0.21
Compound (SMILES): CC1=C(c2ccc(C#N)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: OKJRZIZHVRMTRU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 470.54, ALogP 5.61, HBA 5, HBD 1, PSA 65.72, QED 0.49
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)c2ccccc2-c2cn(-c3cccc(OC)c3OC)nn2)cc1
InChIKey: KDQLJPCMXVDZKE-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 479.51, ALogP 3.57, HBA 9, HBD 0, PSA 109.61, QED 0.37
Compound (SMILES): Cc1c(N2CCC(Cc3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: BQPMVGWCUNITII-WOKNPCPGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 530.62, ALogP 4.41, HBA 6, HBD 1, PSA 73.26, QED 0.37
Compound (SMILES): CC1(C)CN(c2cc(-c3ccncc3)nc3cnccc23)CCO1
InChIKey: PPHSDYJOWIYJEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 320.4, ALogP 3.31, HBA 5, HBD 0, PSA 51.14, QED 0.72
Compound (SMILES): CN1CCCN(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)S1(=O)=O
InChIKey: UPECWLMJKJGGDR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.33, ALogP 1.51, HBA 8, HBD 3, PSA 136.19, QED 0.24
Compound (SMILES): COP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: QXFXROYISSXYMJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.87, ALogP 5.96, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cccc(Br)c2)cc1
InChIKey: MYXNSCNOAFRTII-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 626.94, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): CCNc1nc2[nH]c(=O)cc(O)c2s1
InChIKey: LQUYAPJYCANBOT-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 211.25, ALogP 1.12, HBA 5, HBD 3, PSA 78.01, QED 0.7
Compound (SMILES): Cl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: MZNPTTQFPOIFFO-RRHSQXQGSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 407.3, ALogP 4.42, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): Clc1ccc(Cn2c(CC3CCCCC3)nc3ccccc32)cc1
InChIKey: YVTWCKPMEXRMFW-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.88, ALogP 5.86, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): COCCNc1c(-c2c[nH]c(C)n2)nc2ccccn12
InChIKey: YLBADGQGSCPKFH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 17220 nM (pChEMBL 4.760000228881836)
Descriptors: MW 271.32, ALogP 2.09, HBA 5, HBD 2, PSA 67.24, QED 0.7
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: ZJVCOZGAILQSJE-BMRFZXAMSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris assessed as inhibition constant measured for 30 mins using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.58, ALogP 2.9, HBA 4, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: ITHHCSHJQUSYMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.706 nM (pChEMBL 9.149999618530273)
Descriptors: MW 508.6, ALogP 2.31, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C4(O)CCC4)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: ZLCYRWCAGRRJAE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 503.57, ALogP 5.2, HBA 5, HBD 3, PSA 96.35, QED 0.34
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCC(c4ncccn4)CC3)cc1)C2=O
InChIKey: CCKJHBHIRACRHP-QNGOZBTKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.49, ALogP 3.21, HBA 6, HBD 1, PSA 115.48, QED 0.61
Compound (SMILES): O=c1nc(SCc2cc(F)cc(C(F)(F)F)c2)nc(SCc2cccc(Cl)c2)[nH]1
InChIKey: PPRMMCNAGBLMOC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 461.89, ALogP 5.56, HBA 5, HBD 1, PSA 58.64, QED 0.38
Compound (SMILES): O=C1/C(=N\Nc2cn[nH]c(=O)c2Cl)c2cc(Cl)ccc2N1c1ccc(F)cc1
InChIKey: JEOFMKMICGSQOL-JLPGSUDCSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 21110 nM (pChEMBL 4.679999828338623)
Descriptors: MW 418.22, ALogP 3.71, HBA 5, HBD 2, PSA 90.45, QED 0.64
Compound (SMILES): CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2OC)c1O
InChIKey: OGIHPKRHJNELFY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 494.37, ALogP 3.27, HBA 6, HBD 3, PSA 128.52, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1c1ccc3c(c1N[C@H]2c1ccsc1)CCCC3
InChIKey: QXEBBPGCVMMMOF-JAXLGGSGSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by AlphaScreen assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.58, ALogP 6.09, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCOCC2)ccc1C
InChIKey: ZFFQUKVWTLUZRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 558.68, ALogP 4.65, HBA 9, HBD 2, PSA 91.43, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1nnn(Cc2ccc(C(F)(F)F)cc2)c1-c1ccccc1)c1ccc(C(=O)O)cc1
InChIKey: OVSNESXRUOVDHV-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.47, ALogP 5.2, HBA 5, HBD 2, PSA 97.11, QED 0.37
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCO3)CC2)n1
InChIKey: SRBNCTZWNGFYDI-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 418.97, ALogP 3.12, HBA 6, HBD 2, PSA 83.3, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)C1Cc2cc(OC3CCCC3)c(OC)cc2C(c2ccccc2)=N1
InChIKey: UIIDPEAWDOFXDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.57, ALogP 5.43, HBA 5, HBD 1, PSA 69.15, QED 0.5
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: CBYXVQBGBJLCNV-HAXVUBKRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1646.89
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)CC1.O=C(O)C(F)(F)F
InChIKey: HFDIDYBEUWMXSL-RRAJOLSVSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 639.74, ALogP 2.32, HBA 9, HBD 4, PSA 175.06, QED 0.22
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(CCCO)CC3)cc2oc1=O
InChIKey: IEMVOQOAOQXSRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 345.44, ALogP 2.88, HBA 5, HBD 1, PSA 62.91, QED 0.82
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OC/C=C/COc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c5)c(OS(=O)(=O)[O-])c(=O)c34)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GCDKYGFOOHYJBO-SRTAMGJPSA-F
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 1297.06
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1
InChIKey: HSTLDUHRQABJBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.56, ALogP 3.26, HBA 8, HBD 2, PSA 120.2, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: DWDAPLPOAPTGJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: LRMWPUURCIXKOC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using folic aid as substrate by spectrophotometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FLAXYQBOFDUJPT-QNMNNCHJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1650.84
Compound (SMILES): CN1CC/C=C/[C@H](OCCNCC(F)(F)CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: YPGGZUGPMNIWFH-IBNXWAIJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 838.42, ALogP 3.36, HBA 10, HBD 4, PSA 160.98, QED 0.21
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@](C)(F)C(=O)O)c3)CC2)c1
InChIKey: OBSQOGHKCGMNEP-ZOJRQMPKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.55, ALogP 6.49, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccccn4)s3)cc2)o1
InChIKey: SECRGQKLEPKGKK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 26140 nM (pChEMBL 4.579999923706055)
Descriptors: MW 429.46, ALogP 4.7, HBA 9, HBD 1, PSA 107.05, QED 0.43
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3noc(Cc4ccccc4)n3)cc2)c1
InChIKey: KPGBMURBITWUBB-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 401.42, ALogP 4.03, HBA 6, HBD 2, PSA 97.48, QED 0.36
Compound (SMILES): COc1cccc(CCNC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: XMWVCRMCWRESGX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.31, ALogP 3.69, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1cc(N(CC(C)C)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: LZUONRJVPFJDGZ-OALUTQOASA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 0.381 nM (pChEMBL 9.420000076293945)
Descriptors: MW 436.48, ALogP 5.08, HBA 5, HBD 1, PSA 79.73, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccco1
InChIKey: LKXRSFQDUFXVGE-IZZNHLLZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.61, ALogP 4.81, HBA 5, HBD 1, PSA 84.14, QED 0.36
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(C(F)(F)F)cc1
InChIKey: ZHUSGNBPGSZQLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 951.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.4, ALogP 2.99, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): CN(c1cccc([N+](=O)[O-])c1)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: UZONLOJYDPWYHO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 2025 nM (pChEMBL 5.690000057220459)
Descriptors: MW 356.39, ALogP 4.97, HBA 5, HBD 0, PSA 72.16, QED 0.38
Compound (SMILES): C[C@H](CCC1(O)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XPZFUCJHIWIETF-NMQWMWRVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 386.62, ALogP 5.87, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)NCC(C)(C)C)c2)c1
InChIKey: GJKQZFJOCTXOHB-URLMMPGGSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 545.72, ALogP 4.7, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5ccccc5nc4s3)cc2)cc1OC
InChIKey: OFBSIIDZKSUXRY-NTUHNPAUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 494.57, ALogP 6.62, HBA 6, HBD 1, PSA 77.52, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccnc2)cc1)c1cccc(O)c1
InChIKey: STIQSWSUIPGZMK-DHZHZOJOSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.35, ALogP 4.35, HBA 3, HBD 1, PSA 50.19, QED 0.58