lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1nc(-c2ccncc2)cc(=O)[nH]1
InChIKey: RINMEARBKHAZDV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 229.28, ALogP 2.03, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=c1cc(-c2ccncc2)nc(-c2ccccc2)[nH]1
InChIKey: UIJHSJQYJWTJQQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 249.27, ALogP 2.5, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): O=c1cc(-c2ccncc2)nc(Cc2ccccc2)[nH]1
InChIKey: XJGHOMYSFWXDDP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 263.3, ALogP 2.42, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): O=c1cc(-c2ccncc2)nc(CCc2ccccc2)[nH]1
InChIKey: WODDOSVIBKSJFC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.33, ALogP 2.62, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)[nH]1
InChIKey: YBYBIGDLPLXTPQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 291.35, ALogP 3.01, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: BZDUNKJYPWOSRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.38, ALogP 3.02, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): CCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: QDNFMHNLJPBGRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.41, ALogP 3.5, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CCCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: MIODWOLXLVZMFN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 333.44, ALogP 3.89, HBA 4, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)n1Cc1ccccc1
InChIKey: UQAQRUNFFLFVDS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.48, ALogP 4.53, HBA 4, HBD 0, PSA 47.78, QED 0.47
Compound (SMILES): Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: XJJODUOWCSIELD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.35, ALogP 2.46, HBA 5, HBD 0, PSA 57.01, QED 0.73
Compound (SMILES): Cn1c(NCCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: BQFAYZYDDNCUCV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 306.37, ALogP 2.5, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cn1c(NCCC2CCCCC2)nc(-c2ccncc2)cc1=O
InChIKey: XDYBZOOSABMLKX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 312.42, ALogP 3.22, HBA 5, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): Cn1c(NCC(O)c2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: HLHSBTANQKHKAP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 322.37, ALogP 1.99, HBA 6, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): Cn1c(N(CCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: ZSTRDIPXJSHMJU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.49, ALogP 2.63, HBA 6, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): Cn1c(N(CCCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: MBIRRCWABHLJSK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.52, ALogP 3.02, HBA 6, HBD 1, PSA 77.04, QED 0.54
Compound (SMILES): Cn1c(NCC(=O)c2ccccc2F)nc(-c2ccncc2)cc1=O
InChIKey: HGLSCSDJGJHBRH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.34, ALogP 2.28, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): Cn1c(NCC(=O)c2cccc(F)c2)nc(-c2ccncc2)cc1=O
InChIKey: WWOZDPAURXVZCX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 338.34, ALogP 2.28, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4cnccc4c3)o2)cc1
InChIKey: LKQNORXYBMFYCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): Fc1cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2cn1
InChIKey: CXNLSCPNUHGFQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 320.33, ALogP 4.04, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): c1ccc(CNc2nnc(-c3nc4ccncc4s3)o2)cc1
InChIKey: BLHNQCLMCDSHRK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 309.35, ALogP 3.35, HBA 7, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1
InChIKey: ALCAFIIEVJETRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc12
InChIKey: AUIUHHYHJAGFBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 306.33, ALogP 2.81, HBA 6, HBD 3, PSA 105.65, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc2o1
InChIKey: QQFXWVSCJWDJQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 308.3, ALogP 2.78, HBA 6, HBD 2, PSA 96.95, QED 0.6
Compound (SMILES): O=C1Cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2N1
InChIKey: WOYFMTIGVCKOTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 306.33, ALogP 2.84, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: YXGFHFBKXWLFAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccccc1CNc1nnc(-c2c[nH]c3ncccc23)o1
InChIKey: XSETWWGSORWVMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1cccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: ZLKAWLARCAFHIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: ANMBSHUMLDUSAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)nc1
InChIKey: UGLRFPBHGYUHLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cncc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: HKISDSMKRWOKGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cnc2[nH]cc(-c3nnc(NCc4ccncc4)o3)c2c1
InChIKey: NSPMTFIFPJRJDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): C[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): C[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): CC(C)(Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: ANOCEVYFVXWTSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.37, ALogP 3.96, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): CC[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: BXCDGEUTPTURND-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 319.37, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CC(C)[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: IDWMTFSSSIBSAB-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.4, ALogP 4.42, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): c1ccc([C@H](Nc2nnc(-c3c[nH]c4ncccc34)o2)C2CC2)cc1
InChIKey: MCABGFYHYDPLAC-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.38, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: YFZAJIBGNYMWBT-MRXNPFEDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.37, ALogP 4.32, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): Fc1ncccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: LNXSSTKGTQNUBH-CQSZACIVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): Fc1cnccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: RYHDTMIFZDAZSM-OAHLLOKOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncncc23)o1)C1CC1
InChIKey: VWWJMBYBXMDFAV-OAHLLOKOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c[nH]c2n1
InChIKey: OIBUTVCVLWVDLE-CQSZACIVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cnc2[nH]cc(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c2c1
InChIKey: KSGGOJKIGSSSBJ-CQSZACIVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(Nc3ccccc3)ccc2o1
InChIKey: AHZDKAHWBPAHKQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.53, ALogP 5, HBA 8, HBD 3, PSA 106.82, QED 0.34
Compound (SMILES): CCCCNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: FAHDSBANJPFVTN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.54, ALogP 4.47, HBA 8, HBD 3, PSA 106.82, QED 0.37
Compound (SMILES): CN(C)c1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: STHAFSMHLFJSMB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 403.49, ALogP 3.33, HBA 8, HBD 2, PSA 98.03, QED 0.54
Compound (SMILES): CCCNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: QCQKRWMJIVIVGJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.52, ALogP 4.08, HBA 8, HBD 3, PSA 106.82, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: UDDROBNDWLLXDO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.52, ALogP 4.93, HBA 7, HBD 2, PSA 94.79, QED 0.41
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCCCC3)cc2o1
InChIKey: KOFLROBFWSBBOV-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 443.56, ALogP 4.25, HBA 8, HBD 2, PSA 98.03, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCOCC3)cc2o1
InChIKey: LTLLZDPWFKVOQY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.53, ALogP 3.1, HBA 9, HBD 2, PSA 107.26, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCCC3)cc2o1
InChIKey: MWVKLRSIDOXBSE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 429.53, ALogP 3.86, HBA 8, HBD 2, PSA 98.03, QED 0.51
Compound (SMILES): CC(C)Nc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1
InChIKey: ZNTCCLWRVCGLRP-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 417.52, ALogP 4.08, HBA 8, HBD 3, PSA 106.82, QED 0.45
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2o1
InChIKey: ITOQWVVUZABKRD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 587.53, ALogP 7.04, HBA 8, HBD 3, PSA 106.82, QED 0.19
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3c(F)cccc3F)cc2o1
InChIKey: FVCAMGUDRXQXPS-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 487.51, ALogP 5.28, HBA 8, HBD 3, PSA 106.82, QED 0.31
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3cc(F)cc(F)c3)cc2o1
InChIKey: IYXCRAWEAJHSON-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.51, ALogP 5.28, HBA 8, HBD 3, PSA 106.82, QED 0.31
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3cn[nH]c3)cc2o1
InChIKey: FWWNOODAUDEKQB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 426.48, ALogP 3.65, HBA 8, HBD 3, PSA 123.47, QED 0.4
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OCc3ccccc3)cc2o1
InChIKey: NGMYMNZQXUETFT-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 466.55, ALogP 4.84, HBA 8, HBD 2, PSA 104.02, QED 0.37
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ccccc3)cc2o1
InChIKey: NOOAMZJSIXZYCJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.52, ALogP 5.05, HBA 8, HBD 2, PSA 104.02, QED 0.38
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3ccc4[nH]ncc4c3)cc2o1
InChIKey: DATHGWZCHIMJHT-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 476.54, ALogP 4.8, HBA 8, HBD 3, PSA 123.47, QED 0.33
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OCc3ccc(F)cc3)cc2o1
InChIKey: ICUJBWBOFMJABJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 484.54, ALogP 4.98, HBA 8, HBD 2, PSA 104.02, QED 0.35
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ccc(F)cc3)cc2o1
InChIKey: YDPJBCGCRBWWKA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.51, ALogP 5.19, HBA 8, HBD 2, PSA 104.02, QED 0.36
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3cc(Cl)ccn3)cc2o1
InChIKey: VWVQOGBGGJDYID-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 487.95, ALogP 5.1, HBA 9, HBD 2, PSA 116.91, QED 0.35
Compound (SMILES): N#Cc1ccnc(Oc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)c1
InChIKey: MGTOXTLKZHLOTG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 478.52, ALogP 4.32, HBA 10, HBD 2, PSA 140.7, QED 0.38
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ccc(-c4ccccc4)nn3)cc2o1
InChIKey: KZBLGKXJZXZAEJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.59, ALogP 5.51, HBA 10, HBD 2, PSA 129.8, QED 0.29
Compound (SMILES): CCN(CC)c1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: FJJVJSGECIQSID-XLVZBRSZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 235.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 603.81, ALogP 8.67, HBA 6, HBD 1, PSA 63.69, QED 0.12
Compound (SMILES): COc1cccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)c1
InChIKey: IUDSOGKFUABNFH-YYADALCUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccccc1/C=C1\COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc2C1=O
InChIKey: JTRTUJZYMCZUFS-XTCLZLMSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1OC
InChIKey: VSPGZOQDCVJWLW-YYADALCUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 592.74, ALogP 7.84, HBA 7, HBD 1, PSA 78.91, QED 0.13
Compound (SMILES): COc1cc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc(OC)c1OC
InChIKey: LEYSKBUXJHEJRR-LHLOQNFPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 622.76, ALogP 7.85, HBA 8, HBD 1, PSA 88.14, QED 0.12
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1
InChIKey: HMSFDXCISPMZNG-LKUDQCMESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 597.16, ALogP 8.49, HBA 6, HBD 1, PSA 69.68, QED 0.14
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1
InChIKey: HQFRITYNDMDAOQ-HPNDGRJYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 625.21, ALogP 9.27, HBA 6, HBD 1, PSA 69.68, QED 0.12
Compound (SMILES): COc1ccc(CC2COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: VPASMJLIZUECKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 564.73, ALogP 7.61, HBA 6, HBD 1, PSA 69.68, QED 0.18
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: SKUMQRLMZICTHQ-NJNXFGOHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 548.68, ALogP 7.44, HBA 6, HBD 1, PSA 69.68, QED 0.16
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: CBIYVBDPTVOIOY-XTCLZLMSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: NJHSCOWKTJHWBT-ZZIIXHQDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 590.76, ALogP 8.61, HBA 6, HBD 1, PSA 69.68, QED 0.12
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: ADKCNMZUCJXVBJ-XLVZBRSZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 604.79, ALogP 9, HBA 6, HBD 1, PSA 69.68, QED 0.11
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: QEHOEIHANFQPNX-URGPHPNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 618.82, ALogP 9.39, HBA 6, HBD 1, PSA 69.68, QED 0.11
Compound (SMILES): CN(C)c1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: RIFNFKMDIZEHMV-SLEBQGDGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 575.75, ALogP 7.89, HBA 6, HBD 1, PSA 63.69, QED 0.14
Compound (SMILES): Cc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: ACPMTDPDLGKXAK-HPNDGRJYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 546.71, ALogP 8.13, HBA 5, HBD 1, PSA 60.45, QED 0.16
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
InChIKey: UEPKIBDCMASFAW-NJNXFGOHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 550.67, ALogP 7.96, HBA 5, HBD 1, PSA 60.45, QED 0.16
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
InChIKey: JQKODBXTRUQWIX-NJNXFGOHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 567.13, ALogP 8.48, HBA 5, HBD 1, PSA 60.45, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)O
InChIKey: PNPJJDHTBBQNGG-MWSMAVIUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 NL4-3 wild type protease expressed in Escherichia coli preincubated for 20 mins by FRET analysis
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 853.03, ALogP -0.13, HBA 10, HBD 12, PSA 320.05, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)O
InChIKey: HQNGZWWMGFWVOO-HLYNNXGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 NL4-3 wild type protease expressed in Escherichia coli preincubated for 20 mins by FRET analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 819.02, ALogP -0.33, HBA 10, HBD 12, PSA 320.05, QED 0.03
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCC(F)(F)F)CC1)c1ccccc12
InChIKey: XAZQFACBIVPCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.45, ALogP 5.96, HBA 3, HBD 0, PSA 25.36, QED 0.36
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CC(F)F)CC1)c1cccnc12
InChIKey: PFDBGGQICOJWFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.39, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.62
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12
InChIKey: RVXJKDQROPYYOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.41, ALogP 4.97, HBA 4, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCC(F)(F)F)CC1)c1cccnc12
InChIKey: YKBQHBXRXWGQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.44, ALogP 5.36, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1ccccc12
InChIKey: UNBKIEJIYQCBIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.42, ALogP 5.57, HBA 3, HBD 0, PSA 25.36, QED 0.41
Compound (SMILES): COc1ccnc(Nc2ccc(Cl)c(OCc3cccc(F)c3)c2)n1
InChIKey: YRIRHZBNIADGIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin dUTP incorporation by primer extension assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.79, ALogP 4.6, HBA 5, HBD 1, PSA 56.27, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(C)c1=O
InChIKey: KUCXCLPKUCFKMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: FKIJMUDYCDUOJJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.98, ALogP 0.64, HBA 9, HBD 0, PSA 88.61, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)c1=O
InChIKey: DEWDJOBRWGPMKT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.53, ALogP 1.01, HBA 9, HBD 0, PSA 88.61, QED 0.51
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CN3CCCn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1
InChIKey: BMCSVQCKWOUDJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 0, HBA 10, HBD 0, PSA 97.84, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: VLOSKRNZLBIYOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 1.74, HBA 9, HBD 0, PSA 88.61, QED 0.5
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: CQFFFMTXTUSFSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.06, ALogP 2.39, HBA 9, HBD 0, PSA 88.61, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(CCC)c1=O
InChIKey: RVMWPRIDRXKPBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.64, ALogP 1.73, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(CCC)c1=O
InChIKey: SDTCAQIWCVJING-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 575.64, ALogP 2.75, HBA 9, HBD 0, PSA 88.61, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(OC)cc3)CC2)n(CCC)c1=O
InChIKey: VMSSHNWOIUEKHM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 1.74, HBA 10, HBD 0, PSA 97.84, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: JBAWSYXSRAJCNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.64, ALogP 2.13, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: MWTMYRQCVAZQKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 556.11, ALogP 2.78, HBA 9, HBD 0, PSA 88.61, QED 0.4
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(CC)c1=O
InChIKey: LVJZGUGUGLKALQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 369.43, ALogP 1.95, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2OC)n(CC)c1=O
InChIKey: PPRZHNSRMLLZKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cccc(OC)c2)n(CC)c1=O
InChIKey: AEBWPOSDBZMZEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(CC)c1=O
InChIKey: PHUMLXXVWRRNNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(CC)c1=O
InChIKey: NPULWNSWLMOQMW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 427.51, ALogP 1.87, HBA 9, HBD 0, PSA 83.52, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(CC)c1=O
InChIKey: MTVWPIKSKRYWRM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 1.88, HBA 10, HBD 0, PSA 92.75, QED 0.51
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(CC)c1=O
InChIKey: RTDGYMYGKPIVNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 345.45, ALogP 1.94, HBA 7, HBD 0, PSA 65.06, QED 0.85
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCN2CCCCC2)n(CC)c1=O
InChIKey: SACMGJBJYOQXHB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 1.1, HBA 8, HBD 0, PSA 68.3, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2)n(C)c1=O
InChIKey: ATFPJVIIIFNWBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O
InChIKey: DGUXGRPTASYBFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: RJKUSJUUVVMMMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65