lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(CCP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)OC(=O)CCCCCCCCCCC
InChIKey: DAHHDQRWHARHJR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Fluorescent High Throughput P450 Assay: The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds was calculated on isoenzymes (CYP1A2, CYP2C9, CYP2C19, CYP2C8, CYP2B6, CYP2D6, CYP2E1, CYP3A4 and CYP3A5). Inhibition of the P450 isoforms was measured in specific assays using specific substrates that become fluorescent upon CYP metabolism. Compounds, dissolved in ACN (acetonitrile) (CYP2E1, CYP2C8, CYP2B6, CYP3A5) or DMSO (all remaining isoforms), were tested in duplicate (n=2) in concentration-response curves (eight concentrations) in a 96-well plate containing incubation/NADPH regenerating buffer. Specific isoenzymes and substrates were added and incubated at 37° C. Reactions were terminated at different times, depending on the assays, and plates read on a Fluoroskan Ascent at the appropriate emission/excitation wavelengths. Concentration-response curves performed in duplicate for known inhibitors for each isoenzyme were tested in ever
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 919.11, ALogP 8.39, HBA 14, HBD 4, PSA 236.28, QED 0.02
Compound (SMILES): CCNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: WYAROEYZBMXNIZ-ULAWRXDQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.31, ALogP -0.46, HBA 6, HBD 3, PSA 74.08, QED 0.6
Compound (SMILES): COC(=O)c1cc([C@H](Nc2nc3ccc(OC)cc3s2)P(=O)(OC)OC)ccc1O
InChIKey: UFYZZKPXXAXJHI-QGZVFWFLSA-N
Target: Amyloid beta-binding alcohol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q2L8D9
Assay: Inhibition Assay: To perform kinetic analyses of the binding of phosphonate derivatives to ABAD, the BIACORE 3000 instrument (based on surface plasmon resonance [SPR] technology) was used.
Measurement: Ki = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 452.43, ALogP 4.39, HBA 10, HBD 2, PSA 116.21, QED 0.38
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of FRK (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of FGR (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1
InChIKey: NTRPAMBLEXVPQJ-BELJIYFPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. Determinations were made using purified human plasma kallikrein (Enzyme Research Laboratories) at a final assay concentration of 200 pM and the synthetic substrate S-2302 (H-(D)-Pro-Phe-Arg-pNA; CHROMOGENIX®) at a concentration of 0.00008-0.0004 M.
Measurement: Ki = 95.55 nM (pChEMBL 7.019999980926514)
Descriptors: MW 544.7, ALogP 6.71, HBA 5, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: SRSQULBCTWSVKL-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 535.53, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.4
Compound (SMILES): CCNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: WYAROEYZBMXNIZ-ULAWRXDQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.31, ALogP -0.46, HBA 6, HBD 3, PSA 74.08, QED 0.6
Compound (SMILES): COC(=O)c1cc([C@H](Nc2nc3ccc(OC)cc3s2)P(=O)(OC)OC)ccc1O
InChIKey: UFYZZKPXXAXJHI-QGZVFWFLSA-N
Target: Amyloid beta-binding alcohol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q2L8D9
Assay: Inhibition Assay: To perform kinetic analyses of the binding of phosphonate derivatives to ABAD, the BIACORE 3000 instrument (based on surface plasmon resonance [SPR] technology) was used.
Measurement: Kd = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.43, ALogP 4.39, HBA 10, HBD 2, PSA 116.21, QED 0.38
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of FRK (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1
InChIKey: NTRPAMBLEXVPQJ-BELJIYFPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. Determinations were made using purified human plasma kallikrein (Enzyme Research Laboratories) at a final assay concentration of 200 pM and the synthetic substrate S-2302 (H-(D)-Pro-Phe-Arg-pNA; CHROMOGENIX®) at a concentration of 0.00008-0.0004 M.
Measurement: Ki = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 544.7, ALogP 6.71, HBA 5, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: SRSQULBCTWSVKL-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYNB (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.53, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.4
Compound (SMILES): CCNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: WYAROEYZBMXNIZ-ULAWRXDQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) assessed as CYP3A4 induction
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.31, ALogP -0.46, HBA 6, HBD 3, PSA 74.08, QED 0.6
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: SRSQULBCTWSVKL-MJGOQNOKSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 535.53, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.4
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYNB (unknown origin)
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: SRSQULBCTWSVKL-MJGOQNOKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 535.53, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.4
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYNB (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: SRSQULBCTWSVKL-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Inhibition of SRMS (unknown origin)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 535.53, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.4
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: SRSQULBCTWSVKL-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 535.53, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.4
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Inhibition of SRMS (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: SRSQULBCTWSVKL-MJGOQNOKSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 535.53, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.4
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Inhibition of SRMS (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1
InChIKey: NTRPAMBLEXVPQJ-BELJIYFPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific). Determinations were made using purified human Factor XIa at a final concentration of 25-200 pM (Haematologic Technologies) and the synthetic substrate S-2366 (pyroGlu-Pro-Arg-pNA; CHROMOGENIX® or AnaSpec) at a concentration of 0.0002-0.001 M.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.7, ALogP 6.71, HBA 5, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: SRSQULBCTWSVKL-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 535.53, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.4
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1
InChIKey: NTRPAMBLEXVPQJ-BELJIYFPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific). Determinations were made using purified human Factor XIa at a final concentration of 25-200 pM (Haematologic Technologies) and the synthetic substrate S-2366 (pyroGlu-Pro-Arg-pNA; CHROMOGENIX® or AnaSpec) at a concentration of 0.0002-0.001 M.
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 544.7, ALogP 6.71, HBA 5, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1
InChIKey: NTRPAMBLEXVPQJ-BELJIYFPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific). Determinations were made using purified human Factor XIa at a final concentration of 25-200 pM (Haematologic Technologies) and the synthetic substrate S-2366 (pyroGlu-Pro-Arg-pNA; CHROMOGENIX® or AnaSpec) at a concentration of 0.0002-0.001 M.
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 544.7, ALogP 6.71, HBA 5, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIKey: WMMNTQFZCHUZSM-MJGOQNOKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 591.59, ALogP 5.05, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21
InChIKey: FUZSHLVNKZZEKR-MJGOQNOKSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 565.56, ALogP 5.12, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1
InChIKey: NTRPAMBLEXVPQJ-BELJIYFPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific). Determinations were made using purified human Factor XIa at a final concentration of 25-200 pM (Haematologic Technologies) and the synthetic substrate S-2366 (pyroGlu-Pro-Arg-pNA; CHROMOGENIX® or AnaSpec) at a concentration of 0.0002-0.001 M.
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.7, ALogP 6.71, HBA 5, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1
InChIKey: NTRPAMBLEXVPQJ-BELJIYFPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific). Determinations were made using purified human Factor XIa at a final concentration of 25-200 pM (Haematologic Technologies) and the synthetic substrate S-2366 (pyroGlu-Pro-Arg-pNA; CHROMOGENIX® or AnaSpec) at a concentration of 0.0002-0.001 M.
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 544.7, ALogP 6.71, HBA 5, HBD 2, PSA 100.63, QED 0.45
Compound (SMILES): c1ccc(COc2cccc(-c3cn(C4CN5CCC4CC5)nn3)c2)cc1
InChIKey: VJEPFPRUUZASOL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 360.46, ALogP 3.79, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2cccc(c2)-c2cccc3c(c[nH]c23)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JUVWMVYEUFVLOP-ZXYZSCNASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 780.84, ALogP -0.47, HBA 8, HBD 11, PSA 303.58, QED 0.06
Compound (SMILES): CCC(C)c1cc2c(N/N=C/c3nc(CNC)cs3)ncnc2s1
InChIKey: XVJGPSBOQZKQIQ-IFRROFPPSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using GST-Rb as substrate in presence of [33P] ATP incubated for 30 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.51, ALogP 3.83, HBA 8, HBD 2, PSA 75.09, QED 0.49
Compound (SMILES): O=C(O)CC(Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1
InChIKey: KAMSHMVKMNHYHX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: DUQYFGMBLOPGBY-XCQLYXDWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1710.97
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIKey: KBLIOLOEZADQDG-NSHDSACASA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.91, ALogP 4.91, HBA 5, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): NC[C@@H](c1ccccc1)n1cnc2c(-c3ccccc3Cl)csc2c1=O
InChIKey: URVADUHCSXGHDS-KRWDZBQOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.89, ALogP 4.33, HBA 5, HBD 1, PSA 60.91, QED 0.57
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CC(C)(C)O)CCCC5)n3)cc2F)cn1
InChIKey: YEHUADCGMQHMIN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 466.59, ALogP 5.03, HBA 8, HBD 2, PSA 80.79, QED 0.42
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+]4(CN5C(=N4)C(C(=O)O)=Cc4ccccc45)C(C)C3)c(F)c21.[Cl-]
InChIKey: WFRBLEKZWIBPPX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase super-coiling activity using relaxed pNO1 DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 550.54, ALogP 3.3, HBA 7, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCNC(=S)NC45CC6CC(CC(C6)C4)C5)c2c1)CCCC3
InChIKey: DANIUTWEXULISV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells by patch-clamp method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.76, ALogP 6.14, HBA 4, HBD 3, PSA 58.21, QED 0.28
Compound (SMILES): Cc1ccccc1NC(=O)NCCC(=O)O
InChIKey: MJHFVEGEAVCMDT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells assessed as increase in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: EC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 222.24, ALogP 1.59, HBA 2, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: KQGQCMOOSYESLB-GSMOCUCMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 3820.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@H](C)O
InChIKey: HNVPEHXFOXZAJN-WBENQZMPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 3948.45
Compound (SMILES): Cc1c(NC(=O)c2cc(CN(C)CCO)cn3ccnc23)cccc1-c1ccccc1
InChIKey: CUJHPMJGKZGBFN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 3.99, HBA 5, HBD 2, PSA 69.87, QED 0.48
Compound (SMILES): CC(=O)NCCCC[C@@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C
InChIKey: JPKURIUSIZMVHB-NXUCNJKMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 893.06, ALogP -2.87, HBA 11, HBD 11, PSA 343.52, QED 0.04
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCN3c3ccccc32)cc1
InChIKey: PNNMYUCAQIYUCE-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.43, ALogP 4.42, HBA 4, HBD 0, PSA 42.63, QED 0.7
Compound (SMILES): O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O
InChIKey: PHLYOKFVXIVOJC-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of G-protein beta1gamma2 (unknown origin) by flow cytometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.31, ALogP 3.08, HBA 7, HBD 4, PSA 116.45, QED 0.36
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C#N)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: IIRJKMJZLJRGQN-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.48, ALogP 3, HBA 10, HBD 3, PSA 142.67, QED 0.38
Compound (SMILES): Cl.Cl.N#Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: UQNBKBFUGPTVCX-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 580.64, ALogP 5.9, HBA 6, HBD 3, PSA 95.41, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: XURBWODDNQLVLK-JYBAGDLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1759.06
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: XDWJZZZZQMMGMZ-KEVKATSASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant FTase alpha/beta expressed in Escherichia coli using K-Ras4B as a substrate as and [3H]farnesyl pyrophosphate incubated for 30 mins by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.62, ALogP 7.6, HBA 4, HBD 1, PSA 74.68, QED 0.27
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1cccc(OC(F)(F)F)c1
InChIKey: CGYPOKDRNUIRKU-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 62950 nM (pChEMBL 4.199999809265137)
Descriptors: MW 364.37, ALogP 3.97, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN1CCc2[nH]c(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1
InChIKey: SFZSRTCMIJIROH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.48, ALogP 1.15, HBA 4, HBD 3, PSA 71.6, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QKOFNHYRIWFNJP-ZMFDIJDJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 3762.28
Compound (SMILES): COCCc1nnc(-c2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cn23)o1
InChIKey: VTZLOABVMWXLPA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 542.52, ALogP 3.72, HBA 10, HBD 1, PSA 133.74, QED 0.3
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(CCN(C)C)CC4)c3)c2c1
InChIKey: SMEFQJGKKXYNAS-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Binding affinity to human His6-tagged ERCC1-XPF expressed in Escherichia coli BL21 (DE3) by spectrofluorimetric method
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 520.08, ALogP 5.18, HBA 7, HBD 2, PSA 64.1, QED 0.25
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(c2cc(F)cc(F)c2)CCO3)ccc1-n1cnc(C)c1
InChIKey: LFEXNLJZUGBISB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.45, ALogP 4.53, HBA 8, HBD 1, PSA 77.33, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(Cl)c(C)c3)n2)n(C2CCCCC2)n1
InChIKey: SDYACSNIJCNOEN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.91, ALogP 3.95, HBA 7, HBD 1, PSA 90.52, QED 0.68
Compound (SMILES): COc1ccc(CNc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: DTOIPMBKEVISHR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to recombinant full length His-tagged human CDK8/CycC expressed in baculovirus expression system preincubated for 20 mins followed by tracer addition and measured after 2 hrs by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1C1CCCCC1
InChIKey: JTASMHQNPIGCLV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 4.96, HBA 3, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): CC(=O)NCCCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C
InChIKey: UIIHYTXBJYTCBS-NXUCNJKMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 893.06, ALogP -2.87, HBA 11, HBD 11, PSA 343.52, QED 0.04
Compound (SMILES): CCNC(=O)Nc1cc(N2CCC(N)C2)c(C(=O)Nc2cccnc2)cn1
InChIKey: NZEJDWLLYAMAEP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.43, ALogP 1.41, HBA 6, HBD 4, PSA 125.27, QED 0.63
Compound (SMILES): CC[C@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)S1
InChIKey: PENBFHXGXXEUQX-YFEKEUHLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using relaxed pHOT-1 DNA as substrate after 60 mins by ethidium bromide-based gel electrophoresis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 517.54, ALogP 2.31, HBA 9, HBD 2, PSA 134.08, QED 0.58
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
InChIKey: BWQUDPIJOVHQMI-BURHJUHKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.01, ALogP 5.81, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): c1ccc(COc2cccc(-c3cn(C4CN5CCC4CC5)nn3)c2)cc1
InChIKey: VJEPFPRUUZASOL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 360.46, ALogP 3.79, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2cccc(c2)-c2cccc3c(c[nH]c23)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JUVWMVYEUFVLOP-ZXYZSCNASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 780.84, ALogP -0.47, HBA 8, HBD 11, PSA 303.58, QED 0.06
Compound (SMILES): CCC(C)c1cc2c(N/N=C/c3nc(CNC)cs3)ncnc2s1
InChIKey: XVJGPSBOQZKQIQ-IFRROFPPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 insect cells using GST-Rb as substrate in presence of [33P] ATP incubated for 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 360.51, ALogP 3.83, HBA 8, HBD 2, PSA 75.09, QED 0.49
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(Cl)cc4)(C2)C3)cn1
InChIKey: UKAFCWRUMNMSBA-XTWGIRIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): O=C(O)CC(Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1
InChIKey: KAMSHMVKMNHYHX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): COc1ccc2c3conc3c(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: MUUCSRSQPIPOCX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 504.55, ALogP 2.13, HBA 10, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: OTKLZWHHJGCPLN-KRWDZBQOSA-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 human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.9, ALogP 3.56, HBA 8, HBD 1, PSA 101.18, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: DUQYFGMBLOPGBY-XCQLYXDWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 1710.97
Compound (SMILES): Cc1ccccc1NC(=O)NCCC(=O)O
InChIKey: MJHFVEGEAVCMDT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 222.24, ALogP 1.59, HBA 2, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CC(=O)NCCCC[C@@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C
InChIKey: JPKURIUSIZMVHB-NXUCNJKMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 893.06, ALogP -2.87, HBA 11, HBD 11, PSA 343.52, QED 0.04
Compound (SMILES): Cl.Cl.N#Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: UQNBKBFUGPTVCX-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 580.64, ALogP 5.9, HBA 6, HBD 3, PSA 95.41, QED 0.24
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1SC
InChIKey: SCIWGEKFVKSGRB-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.45, ALogP 4.18, HBA 6, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: XURBWODDNQLVLK-JYBAGDLBSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1759.06
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: XDWJZZZZQMMGMZ-KEVKATSASA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92696
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 572.62, ALogP 7.6, HBA 4, HBD 1, PSA 74.68, QED 0.27
Compound (SMILES): Cc1nnc(-c2ccc(C(=O)NO)cc2)[nH]1
InChIKey: ZUZRIDRMGJDWEZ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 3563 nM (pChEMBL 5.449999809265137)
Descriptors: MW 218.22, ALogP 0.9, HBA 4, HBD 3, PSA 90.9, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(Cl)c(C)c3)n2)n(C2CCCCC2)n1
InChIKey: SDYACSNIJCNOEN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.91, ALogP 3.95, HBA 7, HBD 1, PSA 90.52, QED 0.68