lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: LCVRBHCJJZWVHH-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of TAMRA-labeled-(RG4)-C9 induced receptor internalization by measuring chemerin 9 pEC50 at 30 uM incubated for 1 hrs by high content imaging analysis (Rvb = 7.5 +/- 0.03 No_unit)
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CN(C)[C@H]1CCCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1.Cl
InChIKey: RDMWFVKYNQNQRU-KRQWNTHJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor IIa generation in human plasma using Z-Gly-Gly-Arg-AMC as substrate preincubated for 5 mins followed by calcium chloride addition measured for 120 mins by PPP reagent based fluorometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: LCVRBHCJJZWVHH-UHFFFAOYSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Antagonist activity at eYFP-tagged human GPR1 transfected in HEK293 cells assessed as inhibition of TAMRA-labeled-(RG4)-C9 induced receptor internalization by measuring chemerin 9 EC50 at 30 uM incubated for 1 hrs by high content imaging analysis (Rvb = 4 nM)
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: LCVRBHCJJZWVHH-UHFFFAOYSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Antagonist activity at eYFP-tagged human GPR1 transfected in HEK293 cells assessed as inhibition of TAMRA-labeled-(RG4)-C9 induced receptor internalization by measuring chemerin 9 pEC50 at 30 uM incubated for 1 hrs by high content imaging analysis (Rvb = 8.4 +/- 0.04 No_unit)
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: LCVRBHCJJZWVHH-UHFFFAOYSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Displacement of TAMRA-labeled chemerin 9 from Nluc-tagged GPR1 (unknown origin) transfected in HEK293 cells assessed as inhibition constant incubated for 1 hrs by BRET assay
Measurement: Ki = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(C(=O)NO)cc1
InChIKey: MQVOJLKWZKRKMX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.54, ALogP 5.38, HBA 6, HBD 3, PSA 92.71, QED 0.23
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)OCC)cc1
InChIKey: MLFRIJISEKQMJX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.48, ALogP 5.13, HBA 5, HBD 0, PSA 55.32, QED 0.42
Compound (SMILES): CCCC[C@@H](NCc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1OC)C(=O)Nc1ccccc1N
InChIKey: ZDJBRANSDKNNSC-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.69, ALogP 6.51, HBA 6, HBD 3, PSA 98.5, QED 0.17
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCN(S(C)(=O)=O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: UGUPTMFWMIAJNZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 543.68, ALogP 1.45, HBA 10, HBD 1, PSA 116.66, QED 0.4
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: VUWBYSCOTXNOCA-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 437.54, ALogP 1.55, HBA 6, HBD 4, PSA 106.59, QED 0.5
Compound (SMILES): CNc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KKWGTTMGDYWREK-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 409.53, ALogP 2.24, HBA 6, HBD 4, PSA 89.52, QED 0.53
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCC(=O)NO
InChIKey: SGMKINLLZGLIIU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 4.02, HBA 6, HBD 3, PSA 92.71, QED 0.24
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)c1
InChIKey: YBDDYMHJPULTJL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: FYAQOXTWZAMGKN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 697.28, ALogP 6.41, HBA 8, HBD 3, PSA 116.08, QED 0.11
Compound (SMILES): CC(C)Oc1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc1F
InChIKey: SJCQYDWOVLLLNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.48, ALogP 2.44, HBA 7, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): COCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cnc(OC(C)C)c(F)c3)n2)CC1
InChIKey: MIEDTUCJFNFYOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 471.53, ALogP 2.46, HBA 8, HBD 1, PSA 106.54, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIKey: MKRAPPDOLMALNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.5, ALogP 2.39, HBA 7, HBD 1, PSA 97.19, QED 0.74
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCO)ccc3c2)cccc1-c1cccc(OCCCCCN2CCCC2)c1
InChIKey: HHCVBPUWNGAXNZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.76, ALogP 7.12, HBA 5, HBD 2, PSA 53.96, QED 0.15
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)ncc2F)ccc1=O
InChIKey: FVVDQNAPRWNRKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 431.51, ALogP 3.84, HBA 7, HBD 1, PSA 89.35, QED 0.79
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCN2CCCC2)c1
InChIKey: UFPAAWDJPDZHAB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 640.22, ALogP 7.29, HBA 7, HBD 2, PSA 86.98, QED 0.12
Compound (SMILES): CC(C)Oc1ccc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn1
InChIKey: ZELSTWJGYAZEDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.49, ALogP 2.3, HBA 7, HBD 1, PSA 97.31, QED 0.78
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCCl)c1
InChIKey: CEDYZGWKNZNHPR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.62, ALogP 8.21, HBA 6, HBD 2, PSA 83.74, QED 0.09
Compound (SMILES): CCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIKey: VAOXGASFAYLPJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.53, ALogP 2.78, HBA 7, HBD 1, PSA 97.19, QED 0.69
Compound (SMILES): CCOc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: BSKZRTWZXKUISL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 30.37 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.5, ALogP 4.4, HBA 5, HBD 2, PSA 92.79, QED 0.56
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cc2)c1
InChIKey: TYAMMDMICSDSAS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 519.62, ALogP 5.49, HBA 5, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): CCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: FRKSXWWIHJPBGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.45, ALogP 1.44, HBA 7, HBD 1, PSA 97.19, QED 0.8
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C(C)C)CC3)c2)c1
InChIKey: KOJZYVOLZSAISL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 519.62, ALogP 5.49, HBA 5, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: NUWDCQVOANFVQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 467.54, ALogP 2.92, HBA 7, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: FOTMOARAVFFWTO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 20.98 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.52, ALogP 4.79, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): Cc1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cnc1OC(C)C
InChIKey: HUUWHFISZMLRAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 423.51, ALogP 2.61, HBA 7, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): CC(C)Oc1ncc(-c2nc(NC3CCN(S(=O)(=O)C(C)C)CC3)ncc2F)cc1F
InChIKey: NTEISXQXHNYYJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 455.53, ALogP 3.22, HBA 7, HBD 1, PSA 97.31, QED 0.68
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C(C)C)CC3)ncc2F)ccc1=O
InChIKey: MBWWFMZTASJCJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.54, ALogP 2.64, HBA 7, HBD 1, PSA 97.19, QED 0.75
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)ccc1=O
InChIKey: KTGRHXPXJILKRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.49, ALogP 1.86, HBA 7, HBD 1, PSA 97.19, QED 0.81
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: HHDLSFXBYBJQPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.52, ALogP 2.53, HBA 7, HBD 1, PSA 97.19, QED 0.72
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(NC(=O)Nc3cc(-c4ccc(F)cc4OC(C)C)ccn3)c2)CC1
InChIKey: KXAQMRHRBSBWDE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 519.58, ALogP 4.62, HBA 5, HBD 2, PSA 103.87, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3cccc(OCCCCCN4CCCC4)c3)c2C)ccc1CNCCCO
InChIKey: STFCCYJNJCZLDI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 547.74, ALogP 5.76, HBA 7, HBD 2, PSA 76.08, QED 0.21
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)CC2)c1
InChIKey: GKMZVNQTPUGUBX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 740.34, ALogP 8.3, HBA 8, HBD 3, PSA 124.28, QED 0.09
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccc(OCCOCCN2CCC(O)CC2)cc1
InChIKey: HCQAVTDVDIMVNE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 244.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 700.28, ALogP 6.28, HBA 9, HBD 3, PSA 116.44, QED 0.1
Compound (SMILES): COc1cc(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3)c2C)cc(OC)c1CNCCO
InChIKey: LUBVLNYBDKFROK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.7, ALogP 4.18, HBA 8, HBD 3, PSA 92.65, QED 0.24
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)cc2OCC2CCCC2)ccn1
InChIKey: RGQIXXGEFZSSRV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 59.12 nM (pChEMBL 7.230000019073486)
Descriptors: MW 518.59, ALogP 5.57, HBA 5, HBD 2, PSA 92.79, QED 0.43
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccc(OCCCN2CCC(O)C2)cc1
InChIKey: PAERCYAVQPVJKQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 656.22, ALogP 6.26, HBA 8, HBD 3, PSA 107.21, QED 0.12
Compound (SMILES): COc1ccc(-c2ccnc(NC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)c2)cc1
InChIKey: VWWMWXNYXHQDGD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.48, ALogP 3.87, HBA 5, HBD 2, PSA 92.79, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)cc2F)ccn1
InChIKey: WSZAZPIRMPALBP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 438.43, ALogP 4.14, HBA 4, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): CC(C)Oc1ncc(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3)n2)cc1F
InChIKey: VONVKYMLRXAETP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 409.49, ALogP 2.3, HBA 7, HBD 1, PSA 97.31, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3ccc(=O)n(C(C)C)c3)n2)CC1
InChIKey: OYNIWHMKJDVPAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.54, ALogP 2.64, HBA 7, HBD 1, PSA 97.19, QED 0.72
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: VUWBYSCOTXNOCA-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 437.54, ALogP 1.55, HBA 6, HBD 4, PSA 106.59, QED 0.5
Compound (SMILES): CNc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KKWGTTMGDYWREK-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.53, ALogP 2.24, HBA 6, HBD 4, PSA 89.52, QED 0.53
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: NUWDCQVOANFVQE-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin A2 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.54, ALogP 2.92, HBA 7, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: NUWDCQVOANFVQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 467.54, ALogP 2.92, HBA 7, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: NUWDCQVOANFVQE-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 120 mins by ADP-Glo assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.54, ALogP 2.92, HBA 7, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): COC(=O)c1cc(C)cc2sc3cccc(OC)c3c12
InChIKey: HIJWTFPQZTUASK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in HEK293 cells by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 286.35, ALogP 4.16, HBA 4, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCc4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: BANSMKDVEBCZLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 363.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 628.14, ALogP 4.98, HBA 8, HBD 4, PSA 163.92, QED 0.16
Compound (SMILES): CCOC(=O)C(CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: WXDWZJDQMRXVQD-JBYAOXGKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 407.55, ALogP 4.65, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)SC1=S
InChIKey: RKEIBWNBMPBIBN-JKVIEDEMSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 58060 nM (pChEMBL 4.239999771118164)
Descriptors: MW 515.04, ALogP 5.2, HBA 8, HBD 2, PSA 94.89, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(=O)N/N=C/c2cccc(Cl)c2)cc1)Nc1ccc2ncccc2c1
InChIKey: OQSMCDIWDGMQGM-JFLMPSFJSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to Nur77 LB domain (unknown origin) assessed as dissociation constant up to 100 uM by fluorescence titration assay
Measurement: Kd = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 443.89, ALogP 5.3, HBA 4, HBD 3, PSA 95.48, QED 0.29
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: BXIYDTSKEGRAGW-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 711.1, ALogP 3.8, HBA 11, HBD 2, PSA 155.64, QED 0.26
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)c(Cl)c1)OCc1cccnc1
InChIKey: VLHYMOJZTAWAFK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.94, ALogP 5.15, HBA 5, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(CNCCNc2c3c(nc4ccccc24)CCCCC3)c(C(C)(C)C)c1O
InChIKey: FWMBRKOTQCWSFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.71, ALogP 7.01, HBA 4, HBD 3, PSA 57.18, QED 0.27
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc12
InChIKey: BGVDARIJHBELNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 376.42, ALogP 3.45, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O[C@H]1CCN(C)C1.Cl
InChIKey: PVWSYOGSCNLQEM-AKXYIILFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 583.13, ALogP 2.41, HBA 8, HBD 2, PSA 125.12, QED 0.41
Compound (SMILES): c1cc2c(ccc3cc[nH]c32)cn1
InChIKey: GTWRYPDLQCRRQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) extracted from bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 258.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2C(N)=O)CCC3)n1
InChIKey: IJUDKCGAFZLMSY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 359.39, ALogP 2.01, HBA 7, HBD 1, PSA 103.99, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1nc(-c2ccc(F)cc2)cs1
InChIKey: JCODFLIMEGCBCT-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 334.32, ALogP 4.48, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)n(C)n1
InChIKey: YRLAJFJSISTHRC-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.44, ALogP 3.84, HBA 6, HBD 3, PSA 83.45, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: CXPQGHRYMKGZJC-FULLSBAXSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 684.76, ALogP 3.52, HBA 6, HBD 4, PSA 145.4, QED 0.24
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)CC)CC3)ncc2F)cc(F)c1=O
InChIKey: QLRUYGXDMDCFPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.53, ALogP 2.78, HBA 7, HBD 1, PSA 97.19, QED 0.69
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C/c1ccccc1
InChIKey: BKWOKDPODNYVJI-WJLSIXNCSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 574.52, ALogP 6.61, HBA 3, HBD 2, PSA 67.43, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)c(C4CC4)n3)c2C2CC2)n[nH]1
InChIKey: YLZKBIGJBJAUCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 554.63, ALogP 4.86, HBA 9, HBD 2, PSA 121.69, QED 0.32
Compound (SMILES): Cc1cccc(S(=O)(=O)NC[C@@H]2CCCN2)c1
InChIKey: GIZBBHSWFMXAKL-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.35, ALogP 1.03, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCNc1cccc2c1NC(=O)C2(C)C
InChIKey: VMTHAQTXUNNKEB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 204.27, ALogP 2.35, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1
InChIKey: OMCGAQKDYZKXSC-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.87, ALogP 4.34, HBA 6, HBD 3, PSA 83.45, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: SEMXJCQDMGWVKH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 429.48, ALogP 3.02, HBA 7, HBD 1, PSA 88.83, QED 0.49
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): COc1ncc(-c2ccncc2)cc1NS(C)(=O)=O
InChIKey: KAKIZVAIWYZVAN-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)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.32, ALogP 1.52, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: UFHORFIYDPSWHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 887.03, ALogP 7.47, HBA 13, HBD 3, PSA 222.67, QED 0.05
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4ncccc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: KMGUTCYVQZZDGY-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 710.12, ALogP 4.41, HBA 10, HBD 2, PSA 142.75, QED 0.25
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCCCCC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: ONQIRPZAWDWRHN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 785.9, ALogP 4.22, HBA 10, HBD 2, PSA 169.4, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cnccc4OC)cc3F)c2cc1OC
InChIKey: XWLCHARQKLCXGG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.44, ALogP 4.84, HBA 7, HBD 1, PSA 91.8, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2n[nH]c3cc(-c4ccnc(N)c4)ccc23)cc(OC)c1
InChIKey: FJYXTSBRMJNISE-ZZXKWVIFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 372.43, ALogP 4.39, HBA 5, HBD 2, PSA 86.05, QED 0.54
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1F
InChIKey: LTIPUDBXRGPFNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 7494 nM (pChEMBL 5.119999885559082)
Descriptors: MW 724.83, ALogP 6.94, HBA 10, HBD 2, PSA 152.71, QED 0.08
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: BHLYPIYSXZKABZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.5, ALogP 2.39, HBA 7, HBD 1, PSA 97.19, QED 0.74
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XKQGFKAQXBRYDE-JIBACQESSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 545.65, ALogP 4.68, HBA 8, HBD 4, PSA 124.95, QED 0.25
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(NC(=O)OC(C)(C)C)cc2)s1
InChIKey: LWUHHMSKYVQLQF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 503.67, ALogP 4.87, HBA 7, HBD 4, PSA 121.45, QED 0.23
Compound (SMILES): CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIKey: RGMDKUSGXWGFLB-VUWPPUDQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.45, ALogP 2.42, HBA 7, HBD 4, PSA 112.55, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(-c2ccccc2C(F)(F)F)n(Cc2ccccn2)n1
InChIKey: XAKYJCBMSIXMSA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 466.42, ALogP 4.96, HBA 5, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)nn2)nc2[nH]cc(C#N)c12)C1CC1
InChIKey: VYSOYQLLSLAPQI-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 323.36, ALogP 1.91, HBA 8, HBD 3, PSA 120.13, QED 0.66
Compound (SMILES): CN(C)[C@]1(C)CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: LGDUSVMRTZFIIQ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): N#CC(C#N)=C1C=C(/C=C/c2ccc(O)c(C(=O)O)c2)Oc2ccccc21
InChIKey: IMZUUTIHDIEBIL-FNORWQNLSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase by Amplex Red reagent based fluorimetric analysis
Measurement: Kd = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 356.34, ALogP 3.88, HBA 5, HBD 2, PSA 114.34, QED 0.81