lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBQ5
Assay: Inhibition of HSD17B11 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Inhibition of HSD17B14 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of FABP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
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: 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 455.53, ALogP 2.78, HBA 7, HBD 1, PSA 97.19, QED 0.69
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: 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 = 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(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2cc(F)cc(F)c2)ccn1
InChIKey: LMVRZQOUYJNABP-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): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2cccc(Cl)c2)ccn1
InChIKey: VSVGJKBALQAVJW-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 = 35.88 nM (pChEMBL 7.449999809265137)
Descriptors: MW 436.9, ALogP 4.52, HBA 4, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCNCC3)ncc2F)ccc1=O
InChIKey: TZKLSIQHNSUVOE-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.4, ALogP 2.19, HBA 6, HBD 2, PSA 71.84, QED 0.9
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1
InChIKey: PQIWPXWIHMDIRY-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 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 656.22, ALogP 6.26, HBA 8, HBD 3, PSA 107.21, QED 0.12
Compound (SMILES): CCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cnc(OC(C)C)c(F)c3)n2)CC1
InChIKey: WUJHTUXSCCYRGX-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.53, ALogP 3.22, HBA 7, HBD 1, PSA 97.31, QED 0.65
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: JDTJSHXZULEFLU-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 = 27.75 nM (pChEMBL 7.559999942779541)
Descriptors: MW 450.47, ALogP 4.01, HBA 5, HBD 2, PSA 92.79, QED 0.61
Compound (SMILES): CCCCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: XWKCUBPBHNJFCW-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.5, ALogP 2.22, HBA 7, HBD 1, PSA 97.19, QED 0.71
Compound (SMILES): Cc1nc(OC(C)C)ccc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1F
InChIKey: QESTZYDQWLHSDD-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 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.51, ALogP 2.61, HBA 7, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): Cc1c(COc2ccc3cc(CNC(C)(C)C(=O)O)ccc3c2)cccc1-c1cccc(OCCCN2CCC(O)C2)c1
InChIKey: SYIYJXZTBLYFLU-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 582.74, ALogP 6.18, HBA 6, HBD 3, PSA 91.26, QED 0.16
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)c(F)c2)ccn1
InChIKey: UBGGKLRUWVXCLC-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)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCC(F)(F)CC3)cc2)c1
InChIKey: KQEFYLYAQDZRQA-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 512.53, ALogP 6.19, HBA 4, HBD 2, PSA 83.56, QED 0.41
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)cc2)ccn1
InChIKey: BMEQABLIUGKPOP-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 420.44, ALogP 4, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN(C)CCO)cc2Cl)cccc1-c1cccc(OCCOCCN2CCC(O)C2)c1
InChIKey: ADPCWXSVQGOVAV-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 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 700.28, ALogP 6.23, HBA 9, HBD 2, PSA 107.65, QED 0.12
Compound (SMILES): CC(C)Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: OGOUIUSNGDLTHM-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.5, ALogP 2.08, HBA 7, HBD 1, PSA 97.19, QED 0.74
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1
InChIKey: GKRJOUZFIXYDJW-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 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 670.25, ALogP 6.65, HBA 8, HBD 3, PSA 107.21, QED 0.11
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cnc(OC(C)C)c(F)c3)n2)CC1
InChIKey: WAMYQMUIZLGCAI-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.5, ALogP 2.83, HBA 7, HBD 1, PSA 97.31, QED 0.71
Compound (SMILES): COc1nc(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3)c2C)ccc1CO
InChIKey: VRRVQFDJVHUYIH-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 478.59, ALogP 3.97, HBA 7, HBD 2, PSA 84.28, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccnc(NC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)c2)cc1
InChIKey: TYYXMIZDFFVCNK-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 416.48, ALogP 4.17, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): COc1cc(OCc2cccc(-c3cccc(OCCCCCN4CCCC4)c3)c2C)cc(OC)c1CNCCO
InChIKey: NIRWLBRDFOLWQU-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 562.75, ALogP 5.99, HBA 7, HBD 2, PSA 72.42, QED 0.2
Compound (SMILES): CC(=O)N1CCC(Nc2ncc(F)c(-c3ccc(=O)n(C(C)C)c3)n2)CC1
InChIKey: IWDPGNAVSWUMPX-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.43, ALogP 2.45, HBA 6, HBD 1, PSA 80.12, QED 0.89
Compound (SMILES): COc1ccccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: NFJOAHOKLCWLBT-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 = 45.88 nM (pChEMBL 7.340000152587891)
Descriptors: MW 432.48, ALogP 3.87, HBA 5, HBD 2, PSA 92.79, QED 0.64
Compound (SMILES): CC(=O)OCCCCCOc1cccc(-c2cccc(COc3cc(OCc4cccc(C#N)c4)c(CNCCO)cc3Cl)c2C)c1
InChIKey: OWOGXJLTNUZHDQ-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 657.21, ALogP 7.54, HBA 8, HBD 2, PSA 110.04, QED 0.08
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCO)ccc3c2)cccc1-c1cccc(OCCCN2CCC(O)C2)c1
InChIKey: NTXJCDDUXQCMEK-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 540.7, ALogP 5.31, HBA 6, HBD 3, PSA 74.19, QED 0.2
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCCCN2CCCC2)c1
InChIKey: YFCSJWBNVIGPGW-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 = 287.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 696.33, ALogP 8.85, HBA 7, HBD 2, PSA 86.98, QED 0.09
Compound (SMILES): CCN1CCN(C(=O)c2ccc(NC(=O)Nc3cc(-c4ccc(F)cc4OC(C)C)ccn3)cc2)CC1
InChIKey: HYYJUKQKSVIIEX-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 505.59, ALogP 5.1, HBA 5, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): CCN1CCN(C(=O)c2cccc(NC(=O)Nc3cc(-c4ccc(F)cc4OC(C)C)ccn3)c2)CC1
InChIKey: PAANJWZDVLAUQV-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 = 16.54 nM (pChEMBL 7.78000020980835)
Descriptors: MW 505.59, ALogP 5.1, HBA 5, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): CC(C)=CCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: VJKJINYBTJTKRN-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.52, ALogP 2.39, HBA 7, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2cccc(F)c2)ccn1
InChIKey: JNLBGKATCODSID-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 420.44, ALogP 4, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): COc1nc(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3)c2C)ccc1CNCCCCO
InChIKey: MFLZJZVKCCJUNJ-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 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 549.71, ALogP 4.34, HBA 8, HBD 3, PSA 96.31, QED 0.23
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCCC3)c2)c1
InChIKey: STGHTQONXDOITD-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 = 35.77 nM (pChEMBL 7.449999809265137)
Descriptors: MW 462.53, ALogP 5.55, HBA 4, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): COCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIKey: CKHWTQNISLHXRX-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 471.53, ALogP 2.02, HBA 8, HBD 1, PSA 106.42, QED 0.63
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCCN(C)CC3)c2)c1
InChIKey: NPWMGTCLBKLYHA-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 505.59, ALogP 5.1, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ncc2F)ccc1=O
InChIKey: WUQFQZPWCKPKAG-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 463.46, ALogP 2.75, HBA 7, HBD 1, PSA 97.19, QED 0.69
Compound (SMILES): CCN(CCO)CCCCCOc1cccc(-c2cccc(COc3cc(OCc4cccc(C#N)c4)c(CNCCO)cc3Cl)c2C)c1
InChIKey: MKDPXRMEGMWGOS-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 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 686.29, ALogP 7.29, HBA 8, HBD 3, PSA 107.21, QED 0.08
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1C(=O)O
InChIKey: MUJQJJYAAYPRHQ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Inverse agonist at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.63, HBA 2, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): C[C@@H]1CN(C(=O)c2cnc(-c3cc(F)c(F)c(O)c3F)s2)C[C@H](C)O1
InChIKey: LYWPVHGKEANWLL-OCAPTIKFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 372.37, ALogP 3.18, HBA 5, HBD 1, PSA 62.66, QED 0.82
Compound (SMILES): CC(C)C(=O)Nc1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: VAOGIOMRWIEXDW-JIBACQESSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.66, ALogP 5.39, HBA 8, HBD 4, PSA 124.95, QED 0.23
Compound (SMILES): CN1CCN(c2c/c(=N\c3ccc(F)c(Cl)c3)n(C)c(=O)n2C)CC1
InChIKey: MTTDZYBHFMCNRB-HMMYKYKNSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.84, ALogP 1.5, HBA 6, HBD 0, PSA 45.77, QED 0.81
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCc1ccc[nH]c1=O
InChIKey: VDARJRRVZAWSTQ-FPNNDXFKSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 609.74, ALogP 2.53, HBA 5, HBD 4, PSA 140.47, QED 0.31
Compound (SMILES): CCc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: GLPLPMLMYVXFGZ-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.32, ALogP 2.45, HBA 6, HBD 2, PSA 110, QED 0.71
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: VWSHNENXGIIFHA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 616.76, ALogP 2.5, HBA 6, HBD 4, PSA 145.4, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: MCMCBMDPIAFAGY-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1R in C57Bl/6Jhsd mouse cortex membrane incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 17.96 nM (pChEMBL 7.75)
Descriptors: MW 535.5, ALogP 5.07, HBA 6, HBD 1, PSA 76.46, QED 0.49
Compound (SMILES): O=S(=O)(F)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: APMLNYNBZGITSU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.39, ALogP 2.35, HBA 4, HBD 2, PSA 94.74, QED 0.71
Compound (SMILES): O=C(C1CCC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: HJVLEZFVQDNSHT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 349.44, ALogP 3.46, HBA 3, HBD 2, PSA 77.67, QED 0.76
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cccc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: OCBGOQRODHATGX-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 709.13, ALogP 5.01, HBA 9, HBD 2, PSA 129.86, QED 0.24
Compound (SMILES): CC1CN(Cc2ccc(NC(=O)c3cc(N4CCC[C@@H]4c4cc(F)ccc4F)c[nH]c3=O)cc2)CCN1S(=O)(=O)N1CCOCC1
InChIKey: ODPDLARIKXLXBV-GEFZVGADSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 656.76, ALogP 3.33, HBA 7, HBD 2, PSA 118.29, QED 0.38
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2Cl)c1O
InChIKey: BFLDLMVRUDWWSV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 530.78, ALogP 4.42, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): CN(C)[C@H]1CN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C[C@H]1F
InChIKey: PBVZVDPWVOBICR-MSOLQXFVSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.44, ALogP 2.37, HBA 8, HBD 1, PSA 85.9, QED 0.71
Compound (SMILES): Cn1c(NCC2CCOCC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: VVEZXBUEYJKCBP-OQKWZONESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 380.85, ALogP 2.59, HBA 6, HBD 1, PSA 60.55, QED 0.89
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCCCCC(=O)N4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C(=O)N1
InChIKey: OZZDYZBGCLLLSC-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 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 698.85, ALogP 5.12, HBA 8, HBD 3, PSA 157.88, QED 0.17
Compound (SMILES): O=C(c1ccc(-c2cncnc2)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: XMUYVRSPSDDARJ-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 331.38, ALogP 3.66, HBA 4, HBD 0, PSA 55.32, QED 0.73
Compound (SMILES): C[C@H]1CCCN(Cc2cc3ccn(-c4cccc(C5(Cc6nncn6C)COC5)c4)c(=O)c3[nH]2)C1
InChIKey: ATWQZLILRBWWKC-IBGZPJMESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.59, ALogP 3.19, HBA 7, HBD 1, PSA 80.97, QED 0.47
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CC(C)(O)CC3)cccc1C(F)(F)F
InChIKey: GPOJYJQKHGETEU-MOJDWNGGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.58, ALogP 5.49, HBA 6, HBD 2, PSA 76.38, QED 0.48
Compound (SMILES): CC(C)NC(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: JLRJEIIQRCOTMM-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.62, ALogP 3.99, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): C[C@H](Nc1ncnc2[nH]ccc12)C1CC1
InChIKey: XQRISGIOBNQKET-ZETCQYMHSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 202.26, ALogP 2.17, HBA 3, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)C(C)c2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: QHZGMQLZGSHBMO-YJHDKAQHSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 662.81, ALogP 3.51, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: RXMZAXFKOIATNR-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 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 366.34, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1cccc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: RABLJBYNPYCYJV-FCMXBYMOSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 544.66, ALogP 5.29, HBA 7, HBD 4, PSA 112.06, QED 0.23
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCOc2cc1ccc2C
InChIKey: YEMAZXQMCPPNBM-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
Compound (SMILES): CCOC(=O)/C=C/c1c(-c2c(-c3cccc(C)n3)nn3c2CCC3)ccc2ncnn12
InChIKey: DWHMCMQAVFIWGA-ZRDIBKRKSA-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 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 414.47, ALogP 3.49, HBA 8, HBD 0, PSA 87.2, QED 0.37
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccc(C5(N6CCOCC6)CC5)cn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: BSBTZSSXLHXQNE-SYLAHVNLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 670.82, ALogP 5.01, HBA 10, HBD 4, PSA 137.42, QED 0.18
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCOCC3)ccn2)s1
InChIKey: YNPGXXOAYDQLLI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 287.35, ALogP 1.99, HBA 7, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCOCCF)cc2)ncc1Br
InChIKey: ZZYMDDMLEKIXOF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 504.36, ALogP 4.45, HBA 7, HBD 3, PSA 97.4, QED 0.33
Compound (SMILES): Cn1c(NCc2cccc(F)c2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: ZFJXHNBAAGGUCC-HKOYGPOVSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.82, ALogP 3.5, HBA 5, HBD 1, PSA 51.32, QED 0.74
Compound (SMILES): O=C([C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O)N1CCC(c2ccccc2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: LXASHSKAOFYPOA-AUBIIOAOSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 63410 nM (pChEMBL 4.199999809265137)
Descriptors: MW 1025.06
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccccc2)c1O
InChIKey: MWXVZTMHQKOAHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 461.89, ALogP 3.11, HBA 10, HBD 3, PSA 146.37, QED 0.37
Compound (SMILES): O=C(C1CCN(c2nccc(N3CCC4(CC4)C3=O)n2)CC1)N1OCC[C@H]1c1cncc(F)c1
InChIKey: SJPUUWUONRNPJH-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (1 to 375 residues) preincubated for 30 mins followed by ATP addition measured after 240 mins by ADP Glo assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 466.52, ALogP 2.65, HBA 7, HBD 0, PSA 91.76, QED 0.68
Compound (SMILES): COc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(OC7CC7)cc6)n5)c4)ccc23)cn1
InChIKey: WGMWPZIVUKYJOR-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 596.69, ALogP 7.55, HBA 8, HBD 2, PSA 103.19, QED 0.18
Compound (SMILES): CC1CC2(CCN(C(=O)c3ncccc3O)CC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(N3CCOCC3)nn1c2=O
InChIKey: GBTLXTBQPSCGMD-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN helicase (500 to 942 residues)(unknown origin) using fluor/quencher-labeled forked double-stranded DNA substrate assessed as decrease in helicase unwinding activity preincubated for 1 hr followed by substrate addition measured after 1 hr in presence of ATP by fluorescence based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 701.11, ALogP 3.82, HBA 11, HBD 2, PSA 147.19, QED 0.32
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: SJBGRCUBXMCCIC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
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 462.53, ALogP 5.55, HBA 4, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): COc1ccc(C(C#N)N2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCC4)CC2)cc1
InChIKey: AQPCTNXFGCZVCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 455.56, ALogP 3.55, HBA 6, HBD 1, PSA 81.49, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cn4)ccc3o2)cc1Cl
InChIKey: VZWDNZHBGLXOBC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 778.29, ALogP 7.75, HBA 8, HBD 4, PSA 184.93, QED 0.09
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(C)c2cc1OC
InChIKey: AEUNZRDRXWQPAN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 2.43, HBA 5, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5cccc(-c6cccnc6)c5)c4)ccc23)cn1
InChIKey: AKLYMQGVBGLROL-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 553.67, ALogP 8.01, HBA 6, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2Cl)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FCEYOWSKEAZZPW-ZVBGSRNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.31, ALogP 2.29, HBA 7, HBD 2, PSA 132.33, QED 0.45
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NC)c1c32
InChIKey: WSNSTMZOVLUJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 259.35, ALogP 1.46, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(NC(=O)Nc3cc(-c4ccc(F)cc4OC(C)C)ccn3)cc2)CC1
InChIKey: TVJIGTBKRWSQHI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
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): CN(C)c1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: OJPGPRNGRKIBNC-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.49, ALogP 4.07, HBA 7, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1C
InChIKey: XHAUXSXNFSYSGB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 644.77, ALogP 5.44, HBA 8, HBD 2, PSA 122.21, QED 0.18
Compound (SMILES): CCS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc4oc(C5C(C(N)=O)c6ccccc6C(=O)N5c5ccc(C(C)(C)C)c(Cl)c5)cc4c3)cc2)ccc1O
InChIKey: SAUPPUUKMVNNLX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 791.33, ALogP 8.74, HBA 7, HBD 4, PSA 172.04, QED 0.08
Compound (SMILES): O=C(N/N=C/c1cc2ccncc2[nH]1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: QKGKVQMZNJVTMA-CCVNUDIWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 5.17, HBA 5, HBD 2, PSA 83.03, QED 0.22
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: KJLHXFYUKWVZIW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.56, ALogP 3.98, HBA 9, HBD 2, PSA 121.69, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5cc(O)cc(NS(C)(=O)=O)c5)cc4)ccc3o2)cc1Cl
InChIKey: RGOCXFOZKYBAGQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.3, ALogP 8.35, HBA 7, HBD 4, PSA 172.04, QED 0.12
Compound (SMILES): COc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cnc(OC(C)C)c(F)c1
InChIKey: WWTNVLQZIANGAC-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 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.51, ALogP 2.31, HBA 8, HBD 1, PSA 106.54, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cccc3[nH]c(-c4ccc(OC(F)F)c(OC(F)F)c4)nc23)n(C)c1=O
InChIKey: WAESNSZCOHPMGS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 618.5, ALogP 2.03, HBA 11, HBD 3, PSA 167.16, QED 0.17
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: ZBJKJVIFIPUROH-XNTYCKKASA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JEEMRADBDSPXHV-ONXXYLMWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to ACE (unknown origin)
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 648.76, ALogP 1.58, HBA 7, HBD 7, PSA 206.95, QED 0.14
Compound (SMILES): COc1cccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: JIDSDVOHALPWMO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 401.47, ALogP 3.98, HBA 4, HBD 2, PSA 86.9, QED 0.54
Compound (SMILES): CCOc1ccc(CCN(C)C(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1
InChIKey: ROSOMSFOBAGACL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta fibril ( 1 to 42 residues) (unknown origin) assessed as dissociation constant by fluorescence based assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.48, ALogP 3.7, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): Cn1c(N2CCOCC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: FRTFIBIQXZRXLE-XMHGGMMESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 352.8, ALogP 1.59, HBA 6, HBD 0, PSA 51.76, QED 0.82