lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YIDDLAAKOYYGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (ABCC10-gene-transfected cell line HEK293/ABCC10, Paclitaxel treatment, using 0 uM Selonsertib)) EUB0000695a MAP3K5
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YIDDLAAKOYYGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (ABCC10-gene-transfected cell line HEK293/ABCC10, Paclitaxel treatment, using 3 uM Selonsertib)) EUB0000695a MAP3K5
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YIDDLAAKOYYGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (ABCC10-gene-transfected cell line HEK293/ABCC10, Paclitaxel treatment, using 10 uM Selonsertib)) EUB0000695a MAP3K5
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YIDDLAAKOYYGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (ABCC10-gene-transfected cell line HEK293/ABCC10, Cisplatin treatment, using 0 uM Selonsertib)) EUB0000695a MAP3K5
Measurement: IC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YIDDLAAKOYYGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (ABCC10-gene-transfected cell line HEK293/ABCC10, Cisplatin treatment, using 3 uM Selonsertib)) EUB0000695a MAP3K5
Measurement: IC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YIDDLAAKOYYGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (ABCC10-gene-transfected cell line HEK293/ABCC10, Cisplatin treatment, using 10 uM Selonsertib)) EUB0000695a MAP3K5
Measurement: IC50 = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YIDDLAAKOYYGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Affinity On-target Cellular interaction: (ASK1-T838 autophosphorylation in HEK293T cells, MSD assay format) EUB0000695a MAP3K5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YIDDLAAKOYYGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Affinity Biochemical interaction: (Enzymatic inhibition assay) EUB0000695a MAP3K5
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): O=C(NCC(O)CN1Cc2ccccc2C1)c1cccc(NC2CCOCC2)c1
InChIKey: ISDGHQQLLYNJMG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 395.5, ALogP 2.38, HBA 5, HBD 3, PSA 73.83, QED 0.67
Compound (SMILES): COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIKey: QFVPMQJTUWDFKR-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay
Measurement: Kd = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 301.73, ALogP 4.2, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): CC(C)COc1ncnc2[nH]cc(C#CC(N)=O)c12
InChIKey: ZQACLJMUNJMDKP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 258.28, ALogP 0.83, HBA 4, HBD 2, PSA 93.89, QED 0.8
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(F)cccc2Cl)n1
InChIKey: ZXGHHBLRYXFVLD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 593.07, ALogP 6.06, HBA 6, HBD 2, PSA 92.42, QED 0.27
Compound (SMILES): C/C=C/c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: QYLLEMWBHJWWNX-SNAWJCMRSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.54, ALogP 5.73, HBA 5, HBD 2, PSA 70.15, QED 0.37
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)cc2[nH]1
InChIKey: DVTXCBMERZSXDE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP 4.57, HBA 9, HBD 3, PSA 149.4, QED 0.28
Compound (SMILES): CN1CCC[C@H]1COc1cccc(C#CCCCCO)c1
InChIKey: VFBBTBNIICUCBF-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation with [3H]-epibatine
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 287.4, ALogP 2.67, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): CCc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: RMFKLMYYMKWEOP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.54, ALogP 4.02, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4cc[nH]c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: VGAJKHFCGZSKTP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.59, ALogP 5.53, HBA 7, HBD 2, PSA 107.41, QED 0.32
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: OOOVYWZMEUEBLQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.81, HBA 6, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): CCN(Cc1cc2cccc(C)c2c(=O)n1-c1ccccc1C)c1ncnc2[nH]cnc12
InChIKey: TWSKQJRCGISATC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 4.3, HBA 6, HBD 1, PSA 79.7, QED 0.46
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)cc2[nH]1
InChIKey: DVTXCBMERZSXDE-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP 4.57, HBA 9, HBD 3, PSA 149.4, QED 0.28
Compound (SMILES): NC(=O)c1cc(-c2cn3cc(Cl)ccc3n2)ccc1O
InChIKey: QENQWIQCBQPUJU-UHFFFAOYSA-N
Target: Casein kinase I delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta/epsilon (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.71, ALogP 2.46, HBA 4, HBD 2, PSA 80.62, QED 0.76
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIKey: DHEKIAITWHNQAM-QMMMGPOBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.84, ALogP 2.71, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3cc(N)nc(Cl)n3)n(C3CC3)c(=O)c12
InChIKey: UUELZCFCUBQVLU-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.86, ALogP 3.84, HBA 6, HBD 2, PSA 85.83, QED 0.68
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3Cl)n(-c3ccccc3)c(=O)c12
InChIKey: NHPUSQZCTRCFKS-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.89, ALogP 4.5, HBA 6, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIKey: ZDNDMXZISNGKHC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 4.58, HBA 8, HBD 2, PSA 111.85, QED 0.37
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: OOOVYWZMEUEBLQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.81, HBA 6, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): CCN(Cc1cc2cccc(C)c2c(=O)n1-c1ccccc1C)c1ncnc2[nH]cnc12
InChIKey: TWSKQJRCGISATC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 4.3, HBA 6, HBD 1, PSA 79.7, QED 0.46
Compound (SMILES): O=C(CCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO
InChIKey: IYBYMTCQQMFOHB-AATRIKPKSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells preincubated with enzyme followed by fluorogenic Arg-His-Lys-Lys(Ac)-AMC substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 518.61, ALogP 5.32, HBA 8, HBD 3, PSA 114.83, QED 0.16
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIKey: DHEKIAITWHNQAM-QMMMGPOBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 469.84, ALogP 2.71, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): CCc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: RMFKLMYYMKWEOP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 476.54, ALogP 4.02, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3cc(N)nc(Cl)n3)n(C3CC3)c(=O)c12
InChIKey: UUELZCFCUBQVLU-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.86, ALogP 3.84, HBA 6, HBD 2, PSA 85.83, QED 0.68
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3Cl)n(-c3ccccc3)c(=O)c12
InChIKey: NHPUSQZCTRCFKS-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 405.89, ALogP 4.5, HBA 6, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIKey: ZDNDMXZISNGKHC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 4.58, HBA 8, HBD 2, PSA 111.85, QED 0.37
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIKey: DHEKIAITWHNQAM-QMMMGPOBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged PI3K p110beta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 469.84, ALogP 2.71, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25110
Assay: Agonist activity at rat alpha1beta1deltaepsilon nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIKey: KHVYVAAEFVFJSL-WKRVVKTRSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydrolysis after 15 mins
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 608.74, ALogP 6.08, HBA 7, HBD 3, PSA 129.89, QED 0.25
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIKey: QFVPMQJTUWDFKR-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay
Measurement: Kd = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 301.73, ALogP 4.2, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25108
Assay: Agonist activity at rat alpha1beta1deltaepsilon nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25109
Assay: Agonist activity at rat alpha1beta1deltaepsilon nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): c1ccc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: ZDTPXUKLGIDOCS-SFHVURJKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.5, HBA 5, HBD 1, PSA 49.75, QED 0.88
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2c(c1)OCCC2C)S(=O)(=O)c1ccc(N)cc1
InChIKey: RKBBWMKWWHGVFE-DJGRRCFKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 750.98, ALogP 5.19, HBA 8, HBD 4, PSA 168.13, QED 0.08
Compound (SMILES): CCC(=O)NC(=O)N(C)CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: MQJWXDXUEXLTGS-CDZUIXILSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.878 nM (pChEMBL 9.0600004196167)
Descriptors: MW 710.9, ALogP 3.02, HBA 8, HBD 5, PSA 191.24, QED 0.1
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NCc1ccccn1)S(=O)(=O)c1ccc(N)cc1
InChIKey: XCANMBXWBTYOBG-TWJUONSBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 5.898 nM (pChEMBL 8.229999542236328)
Descriptors: MW 631.84, ALogP 4.51, HBA 7, HBD 4, PSA 137.65, QED 0.1
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NS(=O)(=O)c1cccs1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: QVHFRBKUYIIOEZ-NHZFLZHXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.601 nM (pChEMBL 9.220000267028809)
Descriptors: MW 712.96, ALogP 4.8, HBA 8, HBD 4, PSA 158.9, QED 0.09
Compound (SMILES): CN[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)C1C=CC=CC1
InChIKey: CQVSXHCBXXGHAE-VQRAIACTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.436 nM (pChEMBL 9.359999656677246)
Descriptors: MW 582.81, ALogP 4.07, HBA 6, HBD 4, PSA 124.76, QED 0.17
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)NCC1=CCCN=C1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YEPBPHCYBDHOBY-JUKUECOXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.465 nM (pChEMBL 9.329999923706055)
Descriptors: MW 702.92, ALogP 4.46, HBA 7, HBD 5, PSA 166.22, QED 0.1
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: KZSJFXFIAICJBV-JUKUECOXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 700.91, ALogP 4.66, HBA 7, HBD 5, PSA 166.75, QED 0.07
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@H](C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: MHWPVVNPUFZBSG-DGPALRBDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.652 nM (pChEMBL 9.1899995803833)
Descriptors: MW 637.8, ALogP 3.61, HBA 7, HBD 4, PSA 173.92, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: HFUXRPBSYXZPSJ-DITALETJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 1.007 nM (pChEMBL 9)
Descriptors: MW 659.81, ALogP 4.06, HBA 8, HBD 4, PSA 163.95, QED 0.1
Compound (SMILES): CC(=O)N[C@H](C(=O)NCCCCC(C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: WDGCLYKYPJTZLA-RDFOUATCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 1.073 nM (pChEMBL 8.970000267028809)
Descriptors: MW 621.8, ALogP 3.39, HBA 6, HBD 4, PSA 164.69, QED 0.14
Compound (SMILES): CC(C)CN(C(CCCCNC(=O)[C@H](CC1=C2C=CC=CC2CC=C1)NC(=O)N1CCOCC1)C(N)=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: APYXBOBBAAJAOP-POUISYMWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 668.86, ALogP 2.86, HBA 7, HBD 4, PSA 177.16, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCCC(C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: MHWPVVNPUFZBSG-TXDWVUBVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 637.8, ALogP 3.61, HBA 7, HBD 4, PSA 173.92, QED 0.14
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)c1cnccn1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WXVIHUMJAOKCFL-IGKIAQTJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.471 nM (pChEMBL 9.329999923706055)
Descriptors: MW 675.65, ALogP 3.16, HBA 8, HBD 4, PSA 167.61, QED 0.13
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](Cc1ccccc1Br)NC(=O)c1ccccn1)S(=O)(=O)c1ccc(N)cc1
InChIKey: VUQFLLHKEHVXNH-ABYGYWHVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.615 nM (pChEMBL 9.210000038146973)
Descriptors: MW 674.66, ALogP 3.76, HBA 7, HBD 4, PSA 154.72, QED 0.13
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](Cc1ccccc1Br)NC(=O)c1cccnc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: VJPQMQXQFZDKBK-LITSAYRRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.372 nM (pChEMBL 9.430000305175781)
Descriptors: MW 674.66, ALogP 3.76, HBA 7, HBD 4, PSA 154.72, QED 0.13
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](Cc1ccccc1Br)NC(=O)c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: CSYIPXNMQBOKOI-LITSAYRRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.336 nM (pChEMBL 9.470000267028809)
Descriptors: MW 717.68, ALogP 4.1, HBA 8, HBD 4, PSA 160.29, QED 0.13
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)C(Cc1ccccc1Br)NC(=O)c1ccncc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: XLXXANFLAQQIII-QUWDGAPNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.618 nM (pChEMBL 9.210000038146973)
Descriptors: MW 674.66, ALogP 3.76, HBA 7, HBD 4, PSA 154.72, QED 0.13
Compound (SMILES): Cc1ncccc1C(=O)N[C@@H](Cc1ccccc1Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: CHSBRNNCLHYJDH-YZNIXAGQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 688.69, ALogP 4.07, HBA 7, HBD 4, PSA 154.72, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cn1
InChIKey: DAHWRZGCASRPDQ-FIBWVYCGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.567 nM (pChEMBL 9.25)
Descriptors: MW 688.69, ALogP 4.07, HBA 7, HBD 4, PSA 154.72, QED 0.13
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)C1=NCC(C)N=C1)S(=O)(=O)c1ccc(N)cc1
InChIKey: MCCDIFLUKQLVFZ-HJQNKWTJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.836 nM (pChEMBL 9.079999923706055)
Descriptors: MW 691.69, ALogP 2.97, HBA 8, HBD 4, PSA 166.55, QED 0.16
Compound (SMILES): Cc1cccnc1C(=O)N[C@@H](Cc1ccccc1Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: MSIMMIBPIBEVJQ-WNJJXGMVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.503 nM (pChEMBL 9.300000190734863)
Descriptors: MW 688.69, ALogP 4.07, HBA 7, HBD 4, PSA 154.72, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1O
InChIKey: OLZGFFWOZBKKQT-FIBWVYCGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.683 nM (pChEMBL 9.170000076293945)
Descriptors: MW 703.7, ALogP 4.38, HBA 7, HBD 5, PSA 162.06, QED 0.11
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)OCc1ccncc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: CMSGJOQRFPTYLP-FIBWVYCGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 704.69, ALogP 4.26, HBA 8, HBD 4, PSA 163.95, QED 0.12
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: UQTDKGUGJHBYOQ-YZNIXAGQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 703.7, ALogP 4.38, HBA 7, HBD 5, PSA 162.06, QED 0.11
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)c1cccc(=O)[nH]1)S(=O)(=O)c1ccc(N)cc1
InChIKey: REWBOVZADBFYBB-CUBQBAPOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 690.66, ALogP 3.06, HBA 7, HBD 5, PSA 174.69, QED 0.11
Compound (SMILES): CC(C)CN(Sc1ccc2c(c1)CCO2)[C@H](CO)CCCCNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1
InChIKey: XELPPVGHMSPFPM-BZKUTMRRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.995 nM (pChEMBL 9)
Descriptors: MW 648.87, ALogP 5.04, HBA 7, HBD 3, PSA 103.37, QED 0.16
Compound (SMILES): CC(C)CN(Sc1ccc2c(c1)OCCO2)[C@H](CO)CCCCNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1
InChIKey: LRLCMJNSYGOBJY-BHDXBOSCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 2.024 nM (pChEMBL 8.6899995803833)
Descriptors: MW 664.87, ALogP 4.88, HBA 8, HBD 3, PSA 112.6, QED 0.16
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)CCO2
InChIKey: GUWKDCYJUXVTEE-WNJJXGMVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.599 nM (pChEMBL 9.220000267028809)
Descriptors: MW 709.7, ALogP 3.33, HBA 7, HBD 3, PSA 137.51, QED 0.24
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](CC1=C(Br)CCC=C1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: KJFYYEJRLBTTOZ-LSYYVWMOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 3.659 nM (pChEMBL 8.4399995803833)
Descriptors: MW 727.72, ALogP 3.55, HBA 8, HBD 3, PSA 146.74, QED 0.23
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc2c(c1)CCO2)C(C1=CC=CCC1)c1ccccc1
InChIKey: GEBWRQWFWSRZAR-LNEYNTRISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.899 nM (pChEMBL 9.050000190734863)
Descriptors: MW 653.84, ALogP 4.7, HBA 7, HBD 3, PSA 134.27, QED 0.22
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2
InChIKey: RAPQUTBNTHTWJN-IKYOIFQTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 0.963 nM (pChEMBL 9.020000457763672)
Descriptors: MW 706.91, ALogP 4.16, HBA 7, HBD 3, PSA 137.51, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc2c(c1)N(C)CCO2)C(c1ccccc1)c1ccccc1
InChIKey: BYDBZIRULYRRKE-SJHOIFEDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 3.011 nM (pChEMBL 8.520000457763672)
Descriptors: MW 680.87, ALogP 4.37, HBA 8, HBD 3, PSA 137.51, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1cccc2cccnc12)C(c1ccccc1)c1ccccc1
InChIKey: CLIXBIHFQNOBIT-HKFHRXRESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 660.84, ALogP 5.09, HBA 7, HBD 3, PSA 137.93, QED 0.14
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)c1ccncc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YNQRERPFQBJTHG-WNJJXGMVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 630.21, ALogP 3.65, HBA 7, HBD 4, PSA 154.72, QED 0.14
Compound (SMILES): Cc1ncccc1C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: VWFCGPDCZUBCER-YZNIXAGQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 644.24, ALogP 3.96, HBA 7, HBD 4, PSA 154.72, QED 0.14
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)c1cccnc1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: QBJVVXFVLNRMMD-JDXGNMNLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 1.417 nM (pChEMBL 8.850000381469727)
Descriptors: MW 609.79, ALogP 3.31, HBA 7, HBD 4, PSA 154.72, QED 0.14