lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in peak tail current by whole cell patch clamp assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(CC1S/C(=N\N=C\c2ccccc2O)N=C1O)Nc1cccc(C(F)(F)F)c1
InChIKey: OBVIGUGYWMTZGZ-AUEPDCJTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr using varying mTHF levels by spectrophotometry based Lineweaver-Burk method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.42, ALogP 4.2, HBA 5, HBD 3, PSA 106.64, QED 0.48
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIKey: VSYDWHQBHWLBKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 790.47, ALogP 7.15, HBA 8, HBD 4, PSA 133.82, QED 0.08
Compound (SMILES): NCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIKey: QMQNGISQWSWZQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.27, ALogP 2.83, HBA 5, HBD 3, PSA 92.93, QED 0.54
Compound (SMILES): CS(=O)(=O)NCCCN(c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12)S(C)(=O)=O
InChIKey: KCNUMPOGJWZJBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 525.58, ALogP 1.11, HBA 8, HBD 3, PSA 158.66, QED 0.33
Compound (SMILES): CS(=O)(=O)NCCCCCCN(c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12)S(C)(=O)=O
InChIKey: RPYHKKMSFRFJJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 567.67, ALogP 2.28, HBA 8, HBD 3, PSA 158.66, QED 0.27
Compound (SMILES): O=CNCCCCCCNc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: GFAUOHVOSIKURI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 439.49, ALogP 3.12, HBA 6, HBD 4, PSA 116.24, QED 0.25
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(NCCc2c[nH]c3ccccc23)c2cccnc2c1O
InChIKey: DEEQJHMLWWWDLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.49, ALogP 4.54, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(NCCO)c2cccnc2c1O
InChIKey: HJESHVHCQSBGRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 356.36, ALogP 1.81, HBA 6, HBD 4, PSA 107.37, QED 0.54
Compound (SMILES): C[C@@H](CO)Nc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: ANVMGBJXXQJYER-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.38, ALogP 2.2, HBA 6, HBD 4, PSA 107.37, QED 0.53
Compound (SMILES): C[C@H](CO)Nc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: ANVMGBJXXQJYER-LLVKDONJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 370.38, ALogP 2.2, HBA 6, HBD 4, PSA 107.37, QED 0.53
Compound (SMILES): CNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIKey: BRZCYRUQOHCGHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.23, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCCO
InChIKey: GDJBPHXVVVZJCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.25, ALogP 2.87, HBA 5, HBD 3, PSA 87.14, QED 0.54
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCc1ccccc1
InChIKey: QMGIVVCIGNQRKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.33, ALogP 5.07, HBA 4, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCc1ccc(F)cc1
InChIKey: MKJDFQGATLXXKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.32, ALogP 5.21, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIKey: INWMMBWURJRZEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.3, ALogP 3.22, HBA 5, HBD 3, PSA 92.93, QED 0.39
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1O
InChIKey: VRVGOUHPADQNHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.19, ALogP 3.17, HBA 4, HBD 2, PSA 75.11, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KGSRYTUWXUESJK-FXBPSFAMSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): COc1cc2ncnc(Sc3nnc(C)s3)c2cc1OC
InChIKey: RQVGFDBMONQTBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human VEGFR2 autophosphorylation expressed in HUVEC cells measured after 2 hrs by chemiluminescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.4, ALogP 2.96, HBA 8, HBD 0, PSA 70.02, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12.Cl
InChIKey: QHPVWTJTATVJBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: CTHKDKLREUOIGQ-AHSSAWHLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 407.51, ALogP 4, HBA 3, HBD 3, PSA 83.36, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1Cn1cccc1C(=O)O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZKZSAHPJTPQXFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain transfected in african green monkey COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 433.39, ALogP 4.45, HBA 4, HBD 3, PSA 92.59, QED 0.51
Compound (SMILES): O=C(NCc1cccc(Cn2cccc2C(=O)O)c1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: CAHGSGLGXVWQAT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 433.39, ALogP 4.45, HBA 4, HBD 3, PSA 92.59, QED 0.51
Compound (SMILES): O=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: KTOMGZSLDNMWSS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.39, ALogP 4.45, HBA 4, HBD 3, PSA 92.59, QED 0.51
Compound (SMILES): CCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: CRDPGPNGVQWYOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.47, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CC2)c1
InChIKey: QURAQIGQNZYJHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHOp cells assessed as stimulation of mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as stimulation of mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: SDERQNAMIWOFFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp cells
Measurement: Ki = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: XNXKEYCDXWQUQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHOp cells assessed as stimulation of mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)N(C)C1=O
InChIKey: TXWKURAYBKFASG-HQJKSCAWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 2.78, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SC(C(C)C)C(=O)N1C
InChIKey: UVMDTZKLBQSJGV-BMIVQLKMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 3.03, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1c(C)nc2ccccc21)c1cccc(F)c1
InChIKey: QGBXSUVTQOBSQO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.63, ALogP 6.02, HBA 4, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccc2ccccc21)c1cccc(F)c1
InChIKey: SKKKGQUKKUZJRL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.61, ALogP 6.31, HBA 3, HBD 1, PSA 54.34, QED 0.33
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: SPSSOXNPEUCMPB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 464.61, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cscn1)c1cccc(F)c1
InChIKey: RJMFNCWCWHLUKE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.59, ALogP 5.36, HBA 4, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1ccncc1)c1cccc(F)c1
InChIKey: IMNXDWVLNJJERQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.57, ALogP 5.3, HBA 3, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1c[nH]c2ccccc12)c1cccc(F)c1
InChIKey: GJJOEFRKCTWCTH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 497.61, ALogP 6.38, HBA 2, HBD 2, PSA 65.2, QED 0.31
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: FMROPZMGAOICAF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.58, ALogP 5.57, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2c1
InChIKey: VSPLHWROJCSRNJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 359.22, ALogP 4.57, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1nc(-c2cc(Cl)ccc2Cl)n2c1nnc1ccc(Cl)cc12
InChIKey: MCCMQVOHAUUTCR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 363.63, ALogP 5.21, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): COc1ccc(F)c(-c2nc(C)c3nnc4c(F)cc(OC)cc4n23)c1
InChIKey: OVFNIEPLLFYLGK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 356.33, ALogP 3.55, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cncc(-c2nc(C)c3nnc4c(F)cc(OC)cc4n23)c1
InChIKey: BIAGKVLTBOXOIO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 339.33, ALogP 2.8, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): COc1cc(OCc2ccccc2)cc2c1nnc1c(C)nc(-c3ccncc3C)n12
InChIKey: WLMFGIKOAOYYJI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 411.47, ALogP 4.54, HBA 7, HBD 0, PSA 74.43, QED 0.42
Compound (SMILES): O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1
InChIKey: NAIXHNHQENAMNS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDEDA2 using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.34, ALogP 3.98, HBA 6, HBD 0, PSA 61.94, QED 0.52
Compound (SMILES): c1ccc2[nH]c(Nc3ccc(Oc4nccnc4N4CCOCC4)cc3)nc2c1
InChIKey: AYQCPWIILRLNBK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 388.43, ALogP 3.73, HBA 7, HBD 2, PSA 88.19, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)CC(=O)N4)cc2)CC1
InChIKey: NWQCXJCLHVAEPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 75249.5 nM (pChEMBL 4.119999885559082)
Descriptors: MW 414.49, ALogP 1.65, HBA 5, HBD 2, PSA 98.82, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: SYCGHNBIJWGJIJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 23690.6 nM (pChEMBL 4.619999885559082)
Descriptors: MW 387.46, ALogP 1.7, HBA 5, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2N1
InChIKey: YCOCADXVPASJAM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 1881.8 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.43, ALogP 1.4, HBA 5, HBD 2, PSA 89.95, QED 0.85
Compound (SMILES): N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: RWLFRGGGNLMHEH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.45, ALogP 1.56, HBA 5, HBD 1, PSA 93.51, QED 0.87
Compound (SMILES): O=S(=O)(F)CCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: XWMLTTOAYSGFCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 336.43, ALogP 4.28, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccc(O)cc1
InChIKey: DWVKNBPHGUTQCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCCCc1cccc(O)c1
InChIKey: FHQZNKXZVHFZLB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccccc1O
InChIKey: PBWDFIOEUOQKKZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCc1ccc(O)cc1
InChIKey: VCCAJGFVUCFGSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 246.3, ALogP 2.4, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): O=S(=O)(F)CCCCOc1ccc(OCc2ccccc2)cc1
InChIKey: VFGPUBDBBUDHRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 338.4, ALogP 3.72, HBA 4, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: LDYCDYVYRFNQEB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): O=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIKey: CEOCDYLHZFETSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cc1
InChIKey: OUTWSZAPEGAWEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 342.44, ALogP 3.29, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)[nH]n2)cc1
InChIKey: KOTAZQOZDGBEDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3 nAchR in human SH-SY5Y cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)c1
InChIKey: WSOKMQUUROXQOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.44, ALogP 3.29, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1cc(-c2cccc(F)c2)n[nH]1
InChIKey: IUDDWGVXIBGSGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.41, ALogP 3.42, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1cc(-c2cncc(F)c2)n[nH]1
InChIKey: GNDNZRZDAMEHRN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells by patch clamp assay
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 331.4, ALogP 2.82, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: PKRTVNCJTKPZEP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.47, ALogP 5.07, HBA 3, HBD 2, PSA 74.33, QED 0.65
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncccc1O
InChIKey: FYBVVRIGUJAAOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.37, ALogP 3.11, HBA 4, HBD 3, PSA 94.56, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: ZSVORXJTFFJPHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.37, ALogP 3.11, HBA 4, HBD 3, PSA 94.56, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)no1
InChIKey: RTWNUOBNGIOEKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 326.36, ALogP 3.31, HBA 4, HBD 2, PSA 87.47, QED 0.89
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)on1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: UYYVTWAESUFHHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.43, ALogP 4.67, HBA 4, HBD 2, PSA 87.47, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccccc2s1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KLINOTAGIDPFDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.46, ALogP 4.62, HBA 4, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): O=C(Nc1cc2ccccc2cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: XVNXLMMYWHJXME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.43, ALogP 4.56, HBA 3, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): O=C(Nc1ccc2cccc(O)c2n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KCPAFVTXXDJECR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.43, ALogP 4.27, HBA 4, HBD 3, PSA 94.56, QED 0.61
Compound (SMILES): O=C(Nc1cc(O)c2ccccc2n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: OPBKJRNSJXDJBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 4.27, HBA 4, HBD 3, PSA 94.56, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Br)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: BIDYUGXUCHBVIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Br)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: MEJNYSXBLHEZDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): O=C(Nc1cc(Br)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: GFPGWHOCRYTVLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): O=C(Nc1cccc(F)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: PRRNEKPNFWMEPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.36, ALogP 3.55, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncc(F)cc1F
InChIKey: IMQYKFJIPMIFGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 358.35, ALogP 3.68, HBA 3, HBD 2, PSA 74.33, QED 0.86
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1nc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: CEIHCPXYJDCSFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.15, ALogP 6.02, HBA 3, HBD 2, PSA 74.33, QED 0.54
Compound (SMILES): COc1cccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: DJJXQANLOSWJLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): O=C(Nc1cccc(N2CCCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: WDKKKLHFWNLZLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.4, HBA 4, HBD 2, PSA 77.57, QED 0.79
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)NC1CCCCC1
InChIKey: DQHHSWXUKBBFNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 3.82, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: GZIWEROIRVGMSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 4.01, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KVVMSGAISWJACO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KIHCZOJSOYPCCE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): O=C(Nc1ncccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: CPRLLUZKCILMHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): O=C(Nc1ccncn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: DKAQTDPUAXRGBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): O=C(Nc1cscn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: FFDUSKJJQOASLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 328.4, ALogP 3.47, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)cs1
InChIKey: QQGVIAUMZWZUCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.42, ALogP 3.78, HBA 4, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): O=C(Nc1csc(-c2ccncc2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: CWYVNWLIGCYNGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.48, ALogP 4.53, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): O=C(Nc1cc[nH]n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: LDICMBYRLCNQPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 311.35, ALogP 2.73, HBA 3, HBD 3, PSA 90.12, QED 0.8
Compound (SMILES): Cn1ccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: YALCKKGYRIHSMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 325.37, ALogP 2.74, HBA 4, HBD 2, PSA 79.26, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](CCCCN)C(=O)NCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: ZGWADEGBNVJRPG-JXEJUMKVSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 2455.86
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
InChIKey: GHKVVMMWZMIMDK-UDZSBARMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using H-Glu-Gly-Arg-pNA as substrate after 1 hr in presence of bovine serum albumin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1903.17
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: ZCUUBSJCFFWOOY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: JJIWTVPITVCQSQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 >= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: HAZVONJAIHMOQD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 >= 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4cnccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CHCLWGWWJCQQCV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): CCCN(C1CCN(Cc2c(OC)cccc2OC)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: MIIPDAAENRAYGU-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.58, ALogP 4.79, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: YVSHQGAIDXNKCO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 548.58, ALogP 3.71, HBA 5, HBD 0, PSA 91.83, QED 0.41
Compound (SMILES): Cn1cc2c(nc(NC(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MKTDHKFRAQCBTM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 421.46, ALogP 4.47, HBA 8, HBD 1, PSA 86.07, QED 0.44
Compound (SMILES): Cn1cc2c(nc(N3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQEOLUMOWCIBAE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 323.36, ALogP 2.26, HBA 8, HBD 0, PSA 77.28, QED 0.56