lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2c(OC)cccc2O1.Cl
InChIKey: DJRYYCRQDCUSHQ-PFEQFJNWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1
InChIKey: SWKGPCNQBPGWNX-UHFFFAOYSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P68
Assay: Antagonist activity at human GPR99 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level at by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.42, ALogP 5.08, HBA 5, HBD 1, PSA 80.91, QED 0.39
Compound (SMILES): Clc1cccc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)o3)cc2)c1
InChIKey: ARQMZUQHYGRGKL-UHFFFAOYSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P68
Assay: Antagonist activity at human GPR99 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level at by FLIPR assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.91, ALogP 6.18, HBA 5, HBD 0, PSA 64.7, QED 0.32
Compound (SMILES): FC(F)(F)c1cc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)ccc1Cl
InChIKey: IEIRGUKKLCLATB-UHFFFAOYSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P68
Assay: Antagonist activity at human GPR99 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level at by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.83, ALogP 5.92, HBA 5, HBD 0, PSA 64.7, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2nnc(-c3nn[nH]n3)s2)CC1
InChIKey: VQKYSMOEFGIRDT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in Sprague-Dawley rat Hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 3467 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.39, ALogP 2.78, HBA 8, HBD 1, PSA 92.71, QED 0.72
Compound (SMILES): Fc1ccc(Br)c(OC2CCN(c3nnc(-c4nn[nH]n4)s3)CC2)c1
InChIKey: VJYMDTMHJYNRJZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in Sprague-Dawley rat Hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 426.28, ALogP 2.67, HBA 8, HBD 1, PSA 92.71, QED 0.69
Compound (SMILES): O=C(O)Cn1nnc(-c2nnc(N3CCC(Oc4cc(F)ccc4Br)CC3)s2)n1
InChIKey: SVTBUTPWEOUGGT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in Sprague-Dawley rat Hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.31, ALogP 2.23, HBA 10, HBD 1, PSA 119.15, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCCCCCC2)n(C)c1=O
InChIKey: OIWPHFNDHLZVBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): CC(=O)OC1CCC(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: CSGMEJFYAZKTRL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 0.91, HBA 9, HBD 0, PSA 91.36, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIKey: NTVDMWAYKWUHOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCCCC2)n(C)c1=O
InChIKey: YFQITQSJBLXADJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCCC2)n(C)c1=O
InChIKey: PBNRQXVUHNAMHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCC2=CCCCC2)n(C)c1=O
InChIKey: SWNYYOGHDZUOLU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 343.43, ALogP 1.53, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): CC1CCC(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: HXKSIAZEWSOTLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3[C@H]2CC[C@H](O)CC2)n(C)c1=O
InChIKey: OWTYYHRZFHBGMQ-XYPYZODXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP -0.05, HBA 8, HBD 1, PSA 85.29, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1CC[C@H](N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: OJYXGJFSGZSAIZ-JOCQHMNTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 0.52, HBA 9, HBD 0, PSA 91.36, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O
InChIKey: WAYDPNOZWCATPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCC2)n(C)c1=O
InChIKey: JWLHBUXUVJHRRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 289.34, ALogP 0.2, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC2CC2)n(C)c1=O
InChIKey: YRBJBKSUFQWHDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.34, ALogP 0.05, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCCCCC2)n(C)c1=O
InChIKey: BMVNEXDBQUNWCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCC(O)CC2)n(C)c1=O
InChIKey: SUGFMEFUDZKJDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP -0.44, HBA 8, HBD 1, PSA 85.29, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCCC2)n(C)c1=O
InChIKey: HRBBCJVEDBRVEG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): NC(=O)CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RARSOSZGLZWADN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.44, ALogP 3.62, HBA 4, HBD 2, PSA 117.22, QED 0.37
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: GTCSIQFTNPTSLO-RPWUZVMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 572.52, ALogP 4.64, HBA 4, HBD 2, PSA 117.22, QED 0.32
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: GTCSIQFTNPTSLO-ZEQRLZLVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: competition displacement assays: Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain. See Tam, J., Vemuri, V. K., Liu, J., Batkai, S., Mukhopadhyay, B., Godlewski, G., Osei-Hyiaman, D., Ohnuma, S., Ambudkar, S. V., Pickel, J., et al., J. Clin. Invest. 2010, 120, 2953-2966. All data were in triplicates with Ki values determined from three independent experiments.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.52, ALogP 4.64, HBA 4, HBD 2, PSA 117.22, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3C4CC5OC(=O)C3C5C4)nc2n(CCC)c1=O
InChIKey: NLHWPLSOXWSZEM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS-1754 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 372.43, ALogP 1.37, HBA 7, HBD 1, PSA 98.98, QED 0.8
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LHVGXRIIQBVWQU-JHOVWCEZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 680.74, ALogP 5.7, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Sc1ccccc1OC(F)(F)F
InChIKey: CGPJRIXIBMANTN-PHCUSUGSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 768.75, ALogP 6.51, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: HFPUIOYUZROFHG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.5, ALogP 3.04, HBA 5, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): CN1CCN(c2cc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
InChIKey: KMFOKKGKNMQAAN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 437.5, ALogP 3.04, HBA 5, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c12
InChIKey: UYBWOWHCXDBQRO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(F)ccc3n2)CC1
InChIKey: UZCZCOMLMMSRLY-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 456.48, ALogP 2.57, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(Cl)ccc3n2)CC1
InChIKey: ZOLWRJUQMXEKEO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: QJVMNACFDUTHPM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CC(C)c1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: QNKCGRSWHZOKEA-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.57, ALogP 3.55, HBA 6, HBD 2, PSA 94.22, QED 0.43
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(C(C)(C)C)ccc3n2)CC1
InChIKey: RFCOKHJVCFRICV-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 494.6, ALogP 3.73, HBA 6, HBD 2, PSA 94.22, QED 0.42
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(F)cc3n2)CC1
InChIKey: YRYJOPMCJLSMNU-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.48, ALogP 2.57, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(Cl)cc3n2)CC1
InChIKey: LGZGODIORQOSNB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1c(C(N)C(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZFZXPLMIWRTNJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 505.52, ALogP 3.14, HBA 9, HBD 1, PSA 143.76, QED 0.19
Compound (SMILES): Cc1c(C(N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: BNUXJVKPXAHDQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.76, QED 0.18
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: USGHRRVFKSLEJT-WVBUVRCRSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 60 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 504.65, ALogP 5.07, HBA 7, HBD 2, PSA 82.89, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 561.73, ALogP 2.62, HBA 5, HBD 3, PSA 110.85, QED 0.44
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IUJKXMIDCSUDHI-NNHILTQISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 676.86, ALogP 4.33, HBA 5, HBD 4, PSA 126.64, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)N2C1=O
InChIKey: AJAUCOAEKFAWHL-IMSPMDEVSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1047.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)nn3)N2C1=O
InChIKey: NAOHXUOBXHDSFA-KOYPEAILSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) assessed as dissociation constant after 2 to 3 hrs by fluorescence polarization assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1066.27
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-VHJINFGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta 42 production by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: RPCBFFKQNDCPLJ-DGYQRUNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 617.87, ALogP 4.83, HBA 8, HBD 3, PSA 106.48, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFYAAQBYMVYTQQ-AFWPQRMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.93, ALogP 4.94, HBA 9, HBD 2, PSA 106.92, QED 0.38
Compound (SMILES): Nc1nc2c(-c3cccnc3)nccc2[nH]1
InChIKey: CRSRGBLNXLTDTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1nc2c(-c3ccccc3)nccc2[nH]1
InChIKey: FPXFUSUCOYNPNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2ccccc23)cc1
InChIKey: LTGQZQQOZBAZJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.35, ALogP 4.59, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ccccc23)cc1
InChIKey: FNRORYQZFTWMPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.6, HBA 5, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ccccc23)cc1OC
InChIKey: KUOPIOOHUKNOLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ccccc23)cc(OC)c1
InChIKey: GFUOWRQBWPPCAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ccccc23)cc(OC)c1OC
InChIKey: LMEOHKMIEQLWAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): c1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: JPXJJCVIMPLNJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.36, ALogP 4.32, HBA 6, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): c1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: UREGYTRXPMVEHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 4.36, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1ccccc12
InChIKey: KKMLAYUJWHOJQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 5.49, HBA 4, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2ccccc23)ccc1O
InChIKey: IPZUOCXHZOQAET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.35, ALogP 4.2, HBA 7, HBD 2, PSA 101.18, QED 0.33
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIKey: JGUQMQCFPAZEKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 3.98, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIKey: WIFOXPKESRHYHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.99, HBA 6, HBD 1, PSA 59.93, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ncccc23)cc1OC
InChIKey: RRSLDOYAXGMBNS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ncccc23)cc(OC)c1
InChIKey: VLLFJTFIMFAMHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ncccc23)cc(OC)c1OC
InChIKey: IMHKXKVADRFFTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 4.01, HBA 8, HBD 1, PSA 78.39, QED 0.57
Compound (SMILES): c1cnc2sc3c(Nc4ccc5c(c4)OCO5)ncnc3c2c1
InChIKey: LVNZBXCFXHFTQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 3.71, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): c1cnc2sc3c(Nc4ccc5c(c4)OCCO5)ncnc3c2c1
InChIKey: ZLYKDOBELWDLPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3.75, HBA 7, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1ncccc12
InChIKey: FXDMBCMWUZIXKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.23, ALogP 4.88, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2ncccc23)ccc1O
InChIKey: PCHBNTHBCBOGKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 3.6, HBA 8, HBD 2, PSA 114.07, QED 0.33
Compound (SMILES): Nc1ncnc2c1sc1cccnc12
InChIKey: YFKSMVOYQWGJMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2cccnc23)cc1
InChIKey: QPLZVYBKAOHSFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 3.98, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cccnc23)cc1
InChIKey: LRWJXPSIMFXALX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.99, HBA 6, HBD 1, PSA 59.93, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cccnc23)cc1OC
InChIKey: PDKXYUUKFJRUJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1
InChIKey: XRELQNONUZYLRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1OC
InChIKey: MLGHKWWHCUITRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 4.01, HBA 8, HBD 1, PSA 78.39, QED 0.57
Compound (SMILES): c1cnc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: PSSIXBATOYCFCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 3.71, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): c1cnc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: ANWBGUZQWHFICY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3.75, HBA 7, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1cccnc12
InChIKey: JZCFUJHJFZNRMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.23, ALogP 4.88, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2cccnc23)ccc1O
InChIKey: MDCALODNLAWVNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 3.6, HBA 8, HBD 2, PSA 114.07, QED 0.33
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2nccnc23)cc1
InChIKey: QVTZUVSGMSNGBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.33, ALogP 3.38, HBA 6, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2nccnc23)cc1
InChIKey: RYMPCPHCHFQOCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.35, ALogP 3.39, HBA 7, HBD 1, PSA 72.82, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2nccnc23)cc1OC
InChIKey: NFEZJKXNMBXBON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 3.4, HBA 8, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2nccnc23)cc(OC)c1
InChIKey: YJUARYWBIVZITR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 3.4, HBA 8, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2nccnc23)cc(OC)c1OC
InChIKey: CFOVHFUHDXGATM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.41, ALogP 3.4, HBA 9, HBD 1, PSA 91.28, QED 0.57
Compound (SMILES): c1cnc2c(n1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: SQZNHNXQJJQZRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.34, ALogP 3.11, HBA 8, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): c1cnc2c(n1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: VURRSIZKPBCUTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.36, ALogP 3.15, HBA 8, HBD 1, PSA 82.05, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1nccnc12
InChIKey: UDAWMUARRDRNEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 4.28, HBA 6, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2nccnc23)ccc1O
InChIKey: QKAMKURTOOUYTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.32, ALogP 2.99, HBA 9, HBD 2, PSA 126.96, QED 0.33
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: DXZRTHPAGCKCPT-MKWNYIIPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1053.14
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)ccc3nc2-1
InChIKey: SXPOKSLVUGPVBG-HRROPSLYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1025.09
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)N3CCN(C(=O)c4ccc(COC(=O)N[C@@H](CCC(=O)N5CCN(c6cccc(NC7=NCCCN7)c6)CC5)C(=O)O)cc4)CC3)cc1c2/C=N/OC(C)(C)C
InChIKey: MJIZYHGNHUTXIR-WBRXUAKLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1124.22
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)ccc3nc2-1
InChIKey: LTHXCHXVFSNDKJ-POOBUDHQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1082.18
Compound (SMILES): O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O)OCc1ccc(C(=O)O)cc1
InChIKey: MRXQBHPWVQTUKZ-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 566.62, ALogP 1.95, HBA 9, HBD 5, PSA 172.9, QED 0.29
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccc[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: PVQZLFGKXHAYPL-FRGLQRNOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.55
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCS(=O)(=O)c4ccc[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: HYBAGHBJZSJPFT-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.55
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc(C(F)F)[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: PUFBHLGQSSASJH-BUVFEPMLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 583.56
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccc(C=O)[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: ZMMAPKQKVSFQNN-OUPRXKBMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 561.56
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc(C#N)[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: HIVIYQQTTLILJI-UWSIMGETSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 558.56
Compound (SMILES): COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCSc4ccc(C(=O)O)[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: HNCAIIIWYLDCJU-FLWMDHGKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 577.56
Compound (SMILES): COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCC(=O)N4CCCCC4)C[C@@H]3C(=O)O)c2c1
InChIKey: AAZICXVFEMNNFC-RPGGLDLESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 483.61, ALogP 3.48, HBA 6, HBD 2, PSA 103.2, QED 0.56
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: USGHRRVFKSLEJT-WVBUVRCRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 504.65, ALogP 5.07, HBA 7, HBD 2, PSA 82.89, QED 0.37
Compound (SMILES): C[C@]12CCC(=O)c3coc(c31)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CDGIQLQWGYQLIH-CLQZEHDMSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay
Measurement: IC50 = 338.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.39, ALogP 3.72, HBA 4, HBD 0, PSA 64.35, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)c3coc(c31)C(=O)C[C@@H]2O
InChIKey: GHBWEYQHXAHLPR-JOYOIKCWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay
Measurement: IC50 = 177.5 nM (pChEMBL 6.75)
Descriptors: MW 220.22, ALogP 1.46, HBA 4, HBD 1, PSA 67.51, QED 0.72
Compound (SMILES): C=CCN/C=C1/C(=O)CC[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QYINNANQSXNVGG-UBZHKDKPSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay
Measurement: IC50 = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.49, ALogP 3.42, HBA 5, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): Nc1ncnc2c1sc1nccnc12
InChIKey: IRIJFYWYXXCVCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.23, ALogP 1.22, HBA 6, HBD 1, PSA 77.58, QED 0.59