lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZIZRJKMCCBMMF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.53, ALogP 4.98, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccc(O)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: YJBHWEFKIXILMC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.51, ALogP 4.67, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cc1c(NS(C)(=O)=O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: DXLNCZJJJPCMPU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 505.64, ALogP 4.65, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccc(NS(C)(=O)=O)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: HCECWVJFGDUUDI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 491.61, ALogP 4.34, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)C1c2c(O)cccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: DMHZIQWWOAXLEG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.51, ALogP 4.67, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COc1ccc2c(c1C)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: BGAAUQZBXZNYPM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.56, ALogP 5.28, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1c(OC(F)F)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: GHSVNXWCDZYCCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 478.54, ALogP 5.88, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): Cc1c(OCF)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZGJOIKIFOITRZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.55, ALogP 5.58, HBA 3, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): Cc1c(OS(C)(=O)=O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: KZZCCNAVINPEKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 506.62, ALogP 4.61, HBA 5, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: HMIDWZJRKIHHSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 428.53, ALogP 4.97, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C1c2cc(C#N)ccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: CKPSFHSLLIJEQN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 423.52, ALogP 4.84, HBA 3, HBD 1, PSA 73.2, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccc(C#N)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: FZNPXGFNRAMELC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 423.52, ALogP 4.84, HBA 3, HBD 1, PSA 73.2, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1-c1ccccc1
InChIKey: FQQHMRSWVZMRCH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.5, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(F)ccc1-c1ccc(F)cc1
InChIKey: ZEQKKCUEFGOOCZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.49, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)c(F)c1
InChIKey: OXHJAOYNMMSIPG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.49, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(F)ccc1-c1ccccc1
InChIKey: HVNDSMXIHVHCOQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.5, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1-c1ccc(F)cc1
InChIKey: QCUCBWDIHUSSPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.49, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)cc1
InChIKey: UUAJWWQHNHXSIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 416.5, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)cc1)C2C(=O)NC(C)(C)C
InChIKey: OSLAZWKLFGODIK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 446.52, ALogP 5.12, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)c(F)c1)C2C(=O)NC(C)(C)C
InChIKey: WNFIGYDPTBWKNC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 464.51, ALogP 5.26, HBA 3, HBD 2, PSA 69.64, QED 0.55
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCCCF)c1ccc(Cl)cc1
InChIKey: PLURIBOHSAYLHF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.9, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIKey: ORTPWEWMSRZRJZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.88, ALogP 4.17, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
InChIKey: DHQFYEJMFMYGCV-DLJWJMOOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 591.79, ALogP 1.71, HBA 9, HBD 5, PSA 139.92, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
InChIKey: IOMMMLWIABWRKL-WUTDNEBXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human patient derived H3255 cells incubated for 3 hrs by ELISA method
Measurement: IC50 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 495.03, ALogP 4.32, HBA 6, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion and L858R mutant phosphorylation in human NCI-H1975 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: ZXCSIVUQPNAIJY-LCQMPJFHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human His-tagged LSD1 (171 to 836 residues)/GST-tagged CoREST (308 to 440 residues) complex using H3K4 peptide substrate by spectrophotometric method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1098.37
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(O)c2ncccc12
InChIKey: YKHNNZLMYRHIDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 as substrate after 24 hrs by alphascreen assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.39, ALogP 4.46, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1
InChIKey: NYKBXXGHEMXSBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using H3K4me3 as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.46, ALogP 4.97, HBA 3, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1
InChIKey: RAUALYDCIUPMKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using H3K4me3 as substrate
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 391.52, ALogP 4.46, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): O=C(O)c1ccc(O)c2ncc(N3CCCN(CCc4cccc5ccccc45)CC3)cc12
InChIKey: FNBWHWMNQCOYDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using H3K4me3 as substrate
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 4.55, HBA 5, HBD 2, PSA 76.9, QED 0.47
Compound (SMILES): Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: YNQCLJVWTGPRRD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) preincubated for 15 mins followed by histone substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.91, ALogP 5.48, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): NNC(=O)Cc1nnn[nH]1
InChIKey: TWKUAKLZOIABHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human KDM4A (1 to 359 residues) expressed in competent Escherichia coli BL21-CodonPlus-RIL cells using H3K9me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 142.12, ALogP -2.27, HBA 5, HBD 3, PSA 109.58, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1.[I-]
InChIKey: FGWRXWLVTSXYQR-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylstat as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by fluorescence polarization assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.43, ALogP 4.4, HBA 1, HBD 0, PSA 7.12, QED 0.63
Compound (SMILES): CCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.[I-]
InChIKey: FDZFSRUEUQDPOK-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylstat as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.48, ALogP 4.79, HBA 1, HBD 0, PSA 7.12, QED 0.5
Compound (SMILES): Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SCC(=O)N3c2ccccc2)cc1
InChIKey: FKGOBFPQRRZPLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) measured by fluorescence polarization based competitive binding assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 445.57, ALogP 5.14, HBA 6, HBD 0, PSA 52.98, QED 0.52
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C(F)(F)F)ccc5[nH]4)c3)CC2)CC1
InChIKey: ADYYIBQLBAETTP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 513.65, ALogP 5.44, HBA 4, HBD 2, PSA 37.54, QED 0.44
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: KFIJYBXSQREASD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 355.43, ALogP 3.46, HBA 5, HBD 1, PSA 51.16, QED 0.91
Compound (SMILES): CCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: WWLFCQLHCAEMAP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 369.46, ALogP 3.85, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: RZLZELGICQMPFL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.49, ALogP 4.24, HBA 5, HBD 1, PSA 51.16, QED 0.76
Compound (SMILES): CCCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: JKAFEYNVKSARQQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 397.52, ALogP 4.63, HBA 5, HBD 1, PSA 51.16, QED 0.69
Compound (SMILES): CCCCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: ACIKAIVCJBOQAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.54, ALogP 5.02, HBA 5, HBD 1, PSA 51.16, QED 0.62
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OCCCO)c(OC)c3CN1CC2
InChIKey: BTJSYOUOQORWBA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 385.46, ALogP 2.83, HBA 6, HBD 2, PSA 71.39, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OCC4CC4)c(OC)c3CN1CC2
InChIKey: NLTDKVOJLVQOQL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.47, ALogP 3.85, HBA 5, HBD 1, PSA 51.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)C(C)N(Cc1cccc(O)c1OC)CC2
InChIKey: YNWOXNVJEXAREA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 329.4, ALogP 3.23, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): COc1cc(CCN(C)Cc2cccc(O)c2OC)ccc1O
InChIKey: MOZKRTYYLZZUTA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 3111 nM (pChEMBL 5.510000228881836)
Descriptors: MW 317.39, ALogP 2.79, HBA 5, HBD 2, PSA 62.16, QED 0.82
Compound (SMILES): CCN(CCc1ccc(O)c(OC)c1)Cc1cccc(O)c1OC
InChIKey: GNLGMKYJFCVWMG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 3.18, HBA 5, HBD 2, PSA 62.16, QED 0.78
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BFRXPUWFFUXTML-QQAODYGRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 645.93, ALogP 8.58, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XOISDXOOPFKPPH-GNKHBCFJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 714.82, ALogP 9.02, HBA 5, HBD 1, PSA 81.7, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GGBRDAUMUXSKBB-PUZBIQRQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 625.67, ALogP 7.78, HBA 5, HBD 1, PSA 89.9, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XOISDXOOPFKPPH-RVKVHZCSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 714.82, ALogP 9.02, HBA 5, HBD 1, PSA 81.7, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nn(C3CCOCC3)cc2C(N)=O)cc1
InChIKey: GUZHLPAZMODXTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 364.43, ALogP 1.48, HBA 7, HBD 2, PSA 116.31, QED 0.83
Compound (SMILES): O=c1[nH]ccc(NC2CCOCC2)c1-c1nc2ccccc2[nH]1
InChIKey: HBRHDDZHTWVOFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 310.36, ALogP 2.51, HBA 4, HBD 3, PSA 82.8, QED 0.69
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1-c1ccc(Cl)cc1
InChIKey: OSWHSXTWGWGULU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 456.89, ALogP 6.49, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1
InChIKey: GKDHWOUMCGRQHR-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cell microsomes using MMTP as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 298.36, ALogP 4.03, HBA 4, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
InChIKey: MTMMJPYZUSQJHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) by HTRF assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.46, ALogP 3.19, HBA 5, HBD 3, PSA 92.51, QED 0.57
Compound (SMILES): C[Si](C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: JZXRTEHVZGXFDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human RORbeta transfected in HEK293 cells after 24 hrs by beta galactosidase luciferase reporter gene assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 389.47
Compound (SMILES): COC(=O)C1CCc2[nH]c(-c3c(N[C@H]4CC[C@@H](N)CC4)cc[nH]c3=O)nc2C1
InChIKey: RVCXRGXRWJRHPL-YHWZYXNKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.47, ALogP 1.72, HBA 6, HBD 4, PSA 125.89, QED 0.59
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-CRAIPNDOSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of human PHF8 preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-QAPCUYQASA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of human PHF8 preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: PBHPFRYXXULYJJ-PBHICJAKSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of human PHF8 preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 353.42, ALogP 2.48, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VXOXBJAXVLZQSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of human KDM2B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 277.32, ALogP 0.74, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2
InChIKey: WFMDBDXXUSMLTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of human KDM2B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 286.33, ALogP 1.34, HBA 5, HBD 1, PSA 71.25, QED 0.92
Compound (SMILES): COc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1
InChIKey: KGAMEANJVMHURT-QAPCUYQASA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of human KDM2B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 397.48, ALogP 2.88, HBA 5, HBD 2, PSA 91.76, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PBXKOVFJOWCAAC-JGLPLDBMSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Inhibition of CBX8 (unknown origin) assessed as inhibition of CBX4 disruption by competitive FP assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 839.81, ALogP 1.05, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: LGOXKBJUNDKRRI-NAIDRFLWSA-O
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Binding affinity to N-terminal His6-tagged human CBX2 (8 to 62) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1486.49
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
InChIKey: OTOUCEKJIQXXLM-DYLHXGEVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 34860 nM (pChEMBL 4.458000183105469)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: YAJFVXIHHOXQOV-MYIHVTGJSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 34860 nM (pChEMBL 4.458000183105469)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(C)=O)CC2)c(C(F)(F)F)c1
InChIKey: ZGSZKDYWZISGLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) after 1 hr by ADP-Glo luminescent assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 598.63, ALogP 6.84, HBA 6, HBD 2, PSA 90.46, QED 0.23
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: GZOSMCIZMLWJML-MOZXWMAFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q2XVA1
Assay: Inhibition of CYP17A1 in cynomolgus monkey using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CNc1ncc(-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)c(CC2CC2)n1
InChIKey: NRAHNTZNUUEGAH-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 354.46, ALogP 2.64, HBA 7, HBD 3, PSA 95.85, QED 0.73
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: AZNDMXQBVCPJIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 333.4, ALogP 3.07, HBA 7, HBD 2, PSA 88.51, QED 0.72
Compound (SMILES): c1cc(Nc2nccc(-c3cncnc3CC3CC3)n2)ccn1
InChIKey: FEJRPGWNIJMFPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 304.36, ALogP 3.02, HBA 6, HBD 1, PSA 76.48, QED 0.78
Compound (SMILES): c1cc(Nc2nccc(-c3cnc(NC4CCOCC4)nc3CC3CC3)n2)ccn1
InChIKey: SXZBZPMFLLEZAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 403.49, ALogP 3.62, HBA 8, HBD 2, PSA 97.74, QED 0.62
Compound (SMILES): CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XJTIGGCBXFIZJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.48, ALogP 3.21, HBA 8, HBD 3, PSA 108.74, QED 0.54
Compound (SMILES): Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 2, PSA 102.5, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIKey: TUKPPSIVXDZORW-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 1 hr followed by EGF stimulation for 8 mins by electrochemiluminescent immunoassay
Measurement: EC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.98, ALogP 3.18, HBA 6, HBD 4, PSA 100.7, QED 0.41
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: DWKPGVACBGLMCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 433.51, ALogP 3.13, HBA 6, HBD 3, PSA 89.7, QED 0.55
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: DBUAWIKRKBNZMC-MQEJUTFJSA-O
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Binding affinity to N-terminal His6-tagged human CBX2 (8 to 62) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1500.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: PEVAWROSZSGFCN-CKTDPEFMSA-O
Target: Chromobox protein homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P83916
Assay: Binding affinity to N-terminal His6-tagged human CBX1 (20 to 73 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 1514.54
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIKey: BYRFILWBJACCDX-MXQGPVNWSA-O
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Binding affinity to N-terminal His6-tagged human CBX6 (8 to 65 residues) expressed in Escherichia coli BL21 by surface plasmon resonance assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1323.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIKey: WLBAULDKQUJLST-BKIIHXKZSA-O
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Binding affinity to N-terminal His6-tagged human CBX6 (8 to 65 residues) expressed in Escherichia coli BL21 by surface plasmon resonance assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1351.45
Compound (SMILES): CC1CN(c2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: YRDJOOUTTZXUCV-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): CC1CN(c2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: OOHQSFLVZSYOOH-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): CC1CN(Cc2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: XFCBYZFSKKFRQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CC1CN(Cc2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: TZABBIBQCFRLLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: HGBLIBDRBSWLRN-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.57, ALogP 3.76, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CC1CN(CCC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QGQKKJOSTCJRNL-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.6, ALogP 4.15, HBA 3, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): N=C(N)c1cccc(N2CC(O)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: HINXTEQWTTZJOH-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 421.55, ALogP 2.49, HBA 4, HBD 3, PSA 96.89, QED 0.49
Compound (SMILES): N=C(N)c1cccc(N2CC(CO)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: YNTWFQFGHYXDEM-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 435.57, ALogP 2.73, HBA 4, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): COC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: UBWQXMNONAOJFA-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.57, ALogP 3.14, HBA 4, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): COCC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QYGNVWAMIWRSDZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.6, ALogP 3.39, HBA 4, HBD 2, PSA 85.89, QED 0.48
Compound (SMILES): N=C(N)c1cccc(N2CC(OCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: MEELSFYQUGSNNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 511.67, ALogP 4.71, HBA 4, HBD 2, PSA 85.89, QED 0.32
Compound (SMILES): N=C(N)c1cccc(N2CC(COCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: SNXRYLUCKVDDCE-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 525.7, ALogP 4.96, HBA 4, HBD 2, PSA 85.89, QED 0.29
Compound (SMILES): N=C(N)c1cccc(N2CC(CNC(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: UZPVFQUJTASIAP-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 538.7, ALogP 4.17, HBA 4, HBD 3, PSA 105.76, QED 0.28
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC(F)F)cc3)cnc12
InChIKey: WEUURVDRAOHVLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as increase in Ca2+ influx measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.39, ALogP 2.67, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FGGZIVIPIWHKIJ-CHWFTXMASA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP -1.4, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1cccc2ccccc12)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUELGMWFLAHUGK-APIJFGDWSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.35, ALogP -0.25, HBA 7, HBD 6, PSA 143.64, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KFMZXDZCZHDDFR-WCXIOVBPSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.39, ALogP 0.39, HBA 8, HBD 6, PSA 152.87, QED 0.31
Compound (SMILES): O=C(Nc1c(F)cccc1F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DLJKVBGOHTYHDX-CZULRBLNSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.27, ALogP -1.13, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cccc1C(F)(F)F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DDYYAIXYMMMODK-CZULRBLNSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.74, ALogP 0.27, HBA 7, HBD 6, PSA 143.64, QED 0.31
Compound (SMILES): CSc1ccc(NC(=O)O/N=C2\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IRODMACJWGZOBN-WISYIIOYSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP -0.68, HBA 8, HBD 6, PSA 143.64, QED 0.24
Compound (SMILES): O=C(Nc1cccs1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DJAWHSSDORASHP-BUJSFMDZSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.32, ALogP -1.34, HBA 8, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NMAZAEKGKSSISU-CHWFTXMASA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.36, ALogP -1.4, HBA 10, HBD 6, PSA 169.42, QED 0.28
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BPSIBCQCYOFOSR-IYVGHDLJSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP -0.96, HBA 7, HBD 6, PSA 143.64, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NCTRTDKHHIZSSE-OOJXKGFFSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.3, ALogP -2.13, HBA 7, HBD 6, PSA 143.64, QED 0.25
Compound (SMILES): CCCCCCCCCCCCNC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MVLYQBOMBXUKDT-WCXIOVBPSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.52, ALogP 0.99, HBA 7, HBD 6, PSA 143.64, QED 0.15
Compound (SMILES): CCc1c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[nH]c(C)c1C(C)=O
InChIKey: RSEHJHAXRJAMML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 437.49, ALogP 2.5, HBA 5, HBD 2, PSA 108.57, QED 0.68