lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4F)ncc32)CC1)C(F)F
InChIKey: UFXSEAVVMTXRLL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.54, ALogP 4.46, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): CCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5F)ncc43)CC2)nc1
InChIKey: JRWQQVIJNHRANF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.57, ALogP 3.83, HBA 8, HBD 0, PSA 93.87, QED 0.43
Compound (SMILES): CCc1cnc(N2CCC(n3ncc4cc(-c5cc(F)c(C(=O)NCCO)cc5F)ncc43)CC2)nc1
InChIKey: WPDWJHNPVLRNCW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells after 30 mins by cAMP accumulation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.55, ALogP 3.29, HBA 8, HBD 2, PSA 109.06, QED 0.4
Compound (SMILES): CN(C)/C=C1\CCn2c1nc(=O)c1c(Cl)cccc12
InChIKey: MUPMYPDARLGBOB-CMDGGOBGSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His6-tagged human recombinant PB1 bromodomain isoform 5 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 275.74, ALogP 2.36, HBA 4, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)CC/C2=C\N1CCCCC1
InChIKey: SHUWLJLEGRFRMZ-VAWYXSNFSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His6-tagged human recombinant PB1 bromodomain isoform 5 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 315.8, ALogP 3.28, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CN1CCN(/C=C2\CCn3c2nc(=O)c2c(Cl)cccc23)CC1
InChIKey: VLPRXFLUVHYBBT-VAWYXSNFSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His6-tagged human recombinant PB1 bromodomain isoform 5 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 330.82, ALogP 2.04, HBA 5, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): CCN1CCN(/C=C2\CCn3c2nc(=O)c2c(Cl)cccc23)CC1
InChIKey: IOJASIOYJDJFSK-OUKQBFOZSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His6-tagged human recombinant PB1 bromodomain isoform 5 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.85, ALogP 2.43, HBA 5, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): CCC(/C=C1\CCn2c1nc(=O)c1c(Cl)cccc12)CC
InChIKey: MMHUNORYEVIGHF-ZRDIBKRKSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His6-tagged human recombinant PB1 bromodomain isoform 5 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.8, ALogP 4.27, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: ZITVQRKKQVDOKD-KQYNXXCUSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 280.29, ALogP -0.91, HBA 9, HBD 4, PSA 131.34, QED 0.56
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(F)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WIVKXJACYNVLOA-XNIJJKJLSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.38, ALogP -0.23, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): CNc1c(C#N)c2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HHEUYEHDABDOIZ-HTVVRFAVSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 320.31, ALogP -1.46, HBA 10, HBD 5, PSA 162.47, QED 0.45
Compound (SMILES): CNc1c(C(N)=O)c2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ASYKWFSRWBVUFN-ODDSTHBYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 338.32, ALogP -2.23, HBA 10, HBD 6, PSA 181.77, QED 0.36
Compound (SMILES): N#Cc1c(NCc2ccccc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: OUDNVPMBLOCZKA-QEPJRFBGSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 396.41, ALogP 0.11, HBA 10, HBD 5, PSA 162.47, QED 0.4
Compound (SMILES): CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
InChIKey: PKFMISFXTVJIPA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in insect High Five cells preincubated for 5 mins followed by addition of t-DPPO as substrate measured after 10 mins by liquid scintillation counter method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 445.3, ALogP 5.61, HBA 4, HBD 3, PSA 101.65, QED 0.46
Compound (SMILES): CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(N)=O)cc3)c2)c(Cl)c1
InChIKey: ULXKYEOCXYPCJV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in insect High Five cells preincubated for 5 mins followed by addition of t-DPPO as substrate measured after 10 mins by liquid scintillation counter method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.32, ALogP 6, HBA 4, HBD 4, PSA 113.68, QED 0.36
Compound (SMILES): CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(C)=O)cc3)c2)c(Cl)c1
InChIKey: COJUHWBCRGCTDL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in insect High Five cells preincubated for 5 mins followed by addition of t-DPPO as substrate measured after 10 mins by liquid scintillation counter method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 444.31, ALogP 6.71, HBA 4, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CCCCCCCCCSC(C)C(N)=O
InChIKey: RZYSYBMLOXBABO-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of recombinant human mEH expressed in baculovirus expression system assessed as formation of 6-methoxy-2-naphthaldehyde preincubated for 5 mins followed by addition of CMNGC as substrate by fluorescent-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 231.4, ALogP 3.34, HBA 2, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccccc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: DZTSPUIXGGCGGS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 666.77, ALogP 4.53, HBA 9, HBD 0, PSA 136.59, QED 0.18
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccccc3)cc2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: VAXWAOWBTJXBRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 16008 nM (pChEMBL 4.800000190734863)
Descriptors: MW 608.74, ALogP 4.74, HBA 7, HBD 0, PSA 110.29, QED 0.2
Compound (SMILES): CCCCOc1ccc(N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1C(=O)OC
InChIKey: IBIXCMRAOJAPOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 632.76, ALogP 4.13, HBA 9, HBD 0, PSA 136.59, QED 0.18
Compound (SMILES): CCCOc1ccc(N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1C(=O)OC
InChIKey: QJUCMQDJOAFEOQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 618.73, ALogP 3.74, HBA 9, HBD 0, PSA 136.59, QED 0.25
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccc(C)cc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: IPNJQCVHNPGYOX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 680.8, ALogP 4.84, HBA 9, HBD 0, PSA 136.59, QED 0.17
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc2/C1=C/c1cnc[nH]1
InChIKey: DJFVVRAJTMRMJQ-GRSHGNNSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) by FRET-based Z-lyte assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 473.44, ALogP 3.64, HBA 5, HBD 3, PSA 108.88, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)CC(=O)N2
InChIKey: JDUGSOODUPHJFA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) by FRET-based Z-lyte assay
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.42, ALogP 2.04, HBA 5, HBD 3, PSA 109.3, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: ZWERENZUADIUDM-JMIUGGIZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) by FRET-based Z-lyte assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 530.49, ALogP 2.76, HBA 6, HBD 4, PSA 137.98, QED 0.27
Compound (SMILES): O=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2/C1=C/c1cnc[nH]1
InChIKey: XCPMMIISBZJPHR-OXTLUBNBSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) by FRET-based Z-lyte assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 606.59, ALogP 4.5, HBA 6, HBD 4, PSA 137.98, QED 0.19
Compound (SMILES): O=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2/C1=C/c1ncc[nH]1
InChIKey: YJJQSVYIXFVOTA-DERLZNSQSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) by FRET-based Z-lyte assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 606.59, ALogP 4.5, HBA 6, HBD 4, PSA 137.98, QED 0.19
Compound (SMILES): O=P(O)(O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OCc1ccccc1
InChIKey: UJRAVUJLRQRVSW-XOKHJRTDSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 684.2, ALogP -0.78, HBA 11, HBD 10, PSA 343.03, QED 0.11
Compound (SMILES): CNCCCCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: KRKPRLULELNSDQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ER-alpha (unknown origin) by Lanthascreen-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 436.64, ALogP 7.15, HBA 4, HBD 3, PSA 57.42, QED 0.24
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(CCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIKey: JHABLDGSUDJNGT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ER-alpha (unknown origin) by Lanthascreen-FRET assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 532.64, ALogP 7.85, HBA 6, HBD 4, PSA 90.78, QED 0.16
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-LWBXAFNJSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)O
InChIKey: DMRADHQGBFFENY-OZZUCMHZSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-JXSMHEJGSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3403.76
Compound (SMILES): COc1ccc(/C=C(/C(=O)N(C)CCCCCCCCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: AJIJLKQDRINXAZ-XOKHWMEBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ER-alpha (unknown origin) by Lanthascreen-FRET assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 778.99, ALogP 10.37, HBA 9, HBD 3, PSA 122.85, QED 0.04
Compound (SMILES): CCCCCCCCOC(=O)C[C@@H](OC(=O)CCCCCCC)[C@@H](C)O
InChIKey: WWHAJVOHYYSCSI-RTBURBONSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Inhibition of [3H]PDBu binding to PKCdelta C1B domain in CD-1 mouse brain cytosol incubated for 30 mins
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 372.55, ALogP 4.93, HBA 5, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)O
InChIKey: JRSNXAQLASDXMJ-RTBURBONSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Inhibition of [3H]PDBu binding to PKCdelta C1B domain in CD-1 mouse brain cytosol incubated for 30 mins
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.54, ALogP 5.78, HBA 3, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): CCCCCCCCOC(=O)C[C@@H](OCCCCCCCC)[C@@H](C)O
InChIKey: HZMXLATWLRWNOV-WOJBJXKFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Inhibition of [3H]PDBu binding to PKCdelta C1B domain in CD-1 mouse brain cytosol incubated for 30 mins
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 358.56, ALogP 5.41, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: In vitro IRAK-1 and IRAK-4 Assay: Purified recombinant IRAK-4 protein was incubated with 250 uM synthetic peptide(KKARFSRFAGSSPSQSSMVAR) in 30 ul of kinase buffer including (20 mM MOPS pH7.2, 25 mM beta glycerol phosphate, 5 mM EGTA, 1 mM sodium orthovanadate, 1 mM DTT, 50 uM ATP, 20 mM MgCl2, 10 uCi gamma-33P, 0.1% BSA) for the indicated time. For purified recombinant IRAK-1 protein kinase assay, 50 uM ATP was used. A 25 ul aliquot of the reaction mixture was transferred on to p81 phosphocellulose squares (Upstate Biotechnology, Lake Placid, N.Y.). The assay squares were washed three times with 0.75% phosphoric acid and once with acetone. Enzyme activity was measured by determining the bound radioactivity by liquid scintillation counting.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): COc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12
InChIKey: IKFWNJULDLDZTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.49, ALogP 2.34, HBA 7, HBD 1, PSA 87.66, QED 0.71
Compound (SMILES): COc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12
InChIKey: LFKREHYOYMLRSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 468.58, ALogP 2.32, HBA 8, HBD 2, PSA 99.69, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12
InChIKey: ZLICGWNMYARRTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.48, ALogP 2.7, HBA 7, HBD 1, PSA 70.59, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2c(=O)[nH]cnc12
InChIKey: ZPYNSJPSVLQMPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 411.49, ALogP 1.93, HBA 6, HBD 2, PSA 98.4, QED 0.69
Compound (SMILES): CC(C)c1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2c(=O)[nH]cnc12
InChIKey: UKKONWDOPQEBNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 439.54, ALogP 2.75, HBA 6, HBD 2, PSA 98.4, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(-c3ccccc3)c2)CC1
InChIKey: USMAPSJMQVFIAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.56, ALogP 3.29, HBA 6, HBD 2, PSA 98.4, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(C3CCCCC3)c2)CC1
InChIKey: PNRNEKMFRGXLGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 479.61, ALogP 3.67, HBA 6, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(F)c2)CC1
InChIKey: QJBUKPZNYPAXGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.45, ALogP 1.76, HBA 6, HBD 2, PSA 98.4, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(Cl)c2)CC1
InChIKey: GGLCUAFWLZHIJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 431.91, ALogP 2.28, HBA 6, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(Br)c2)CC1
InChIKey: BGDQHJXEMOEVBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 476.36, ALogP 2.39, HBA 6, HBD 2, PSA 98.4, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2c(=O)[nH]cnc12
InChIKey: FSWKGEBKYBJQAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.49, ALogP 1.63, HBA 7, HBD 2, PSA 107.63, QED 0.66
Compound (SMILES): CC(F)Oc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2c(=O)[nH]cnc12
InChIKey: OKCLKDWPPBNWMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.5, ALogP 2.32, HBA 7, HBD 2, PSA 107.63, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(OC(C(F)(F)F)C(F)(F)F)c2)CC1
InChIKey: PHHWMKDAROPSRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 563.48, ALogP 3.5, HBA 7, HBD 2, PSA 107.63, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(N(C)C)c2)CC1
InChIKey: NZJJZUDQLCCFIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.53, ALogP 1.69, HBA 7, HBD 2, PSA 101.64, QED 0.64
Compound (SMILES): CCN(C)c1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2c(=O)[nH]cnc12
InChIKey: YDSQTQQTJFRBOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 454.56, ALogP 2.08, HBA 7, HBD 2, PSA 101.64, QED 0.61
Compound (SMILES): COc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2c(=O)[nH]cnc12
InChIKey: YTKZLQGZFHCSKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.58, ALogP 1.61, HBA 8, HBD 3, PSA 119.66, QED 0.42
Compound (SMILES): CC(C)Oc1c(NC(=O)c2csc3c(=O)[nH]cnc23)cccc1C(=O)N1CCN(C)CC1
InChIKey: MJJJFOLDERHCND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated for 30 mins in presence of [33P]ATP by microbeta scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.54, ALogP 2.41, HBA 7, HBD 2, PSA 107.63, QED 0.61
Compound (SMILES): C[C@H]1O[C@H]2C3=C(C(=O)[C@@H]4O[C@@H]4[C@H]3O)[C@H]1[C@@H]1[C@@H](C)OC=C3[C@H](O)[C@H]4O[C@H]4C(=O)[C@]312
InChIKey: HJZHVRIBNUVKQX-SUKVGBOZSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human recombinant TAK1 fused with TAB1 using MKK6 as substrate in presence of gamma-[33P]ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.37, ALogP -0.97, HBA 8, HBD 2, PSA 118.12, QED 0.51
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3cc(NC(N)=O)c(C(N)=O)s3)cc2)CC1
InChIKey: CDSAOMDHMMOYIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.54, ALogP 1.77, HBA 6, HBD 3, PSA 113.92, QED 0.61
Compound (SMILES): CCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OCCN2CCC(O)CC2)c1
InChIKey: VZWXALUQDOYOJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant FLAG-tagged TAK1 kinase domain (unknown origin) expressed in baculovirus expression system coexpressing TAB using biotin-labeled MKK6kd substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.54, ALogP 3.47, HBA 9, HBD 2, PSA 100.7, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C#N)c2)ccc1Oc1ccncc1
InChIKey: BVCVUQMOUMAXKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant TAK1 (unknown origin)
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 466.55, ALogP 6.18, HBA 6, HBD 2, PSA 104.86, QED 0.37
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: PDZMHDSORBHDFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.52, ALogP 4.13, HBA 2, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CCC(CC(=O)NCCc2c[nH]c3ccccc23)CC1
InChIKey: LZDWBBQKRMLWKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccccc4C)CC3)c2c1
InChIKey: YIQUNQOTSWAGGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): Cc1cccc(CN2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c1
InChIKey: QZHMJQWRHNORFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4cccc(C)c4)CC3)c2c1
InChIKey: NQRYVGBVQHMKOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: AIGIECZGNBILAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccc(C)cc4)CC3)c2c1
InChIKey: CAKSHRZUNPHCQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2Cl)CC1)NCCc1c[nH]c2ccccc12
InChIKey: PZQXXBORCKVRAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.96, ALogP 4.78, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccccc4Cl)CC3)c2c1
InChIKey: KUZCIBBEDSNZAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 439.99, ALogP 4.79, HBA 3, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C(CC1CCN(Cc2cccc(Cl)c2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: SVUDZLKUEMZXNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 409.96, ALogP 4.78, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4cccc(Cl)c4)CC3)c2c1
InChIKey: ISXDWWZNJTUJSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 439.99, ALogP 4.79, HBA 3, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C(CC1CCN(Cc2ccc(Cl)cc2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: SEBOWRDZPAEFHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.96, ALogP 4.78, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccc(Cl)cc4)CC3)c2c1
InChIKey: PQMNGGZQAQQCBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 439.99, ALogP 4.79, HBA 3, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: QTSKGKRAUSQIQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.49, ALogP 3.74, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: FYNDPJGSQYTAKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 391.52, ALogP 3.75, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCC(C(=O)NCCc2c[nH]c3ccccc23)CC1
InChIKey: VQNHLBHTNLUGAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.52, ALogP 4.05, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4C)CC3)c2c1
InChIKey: VITNUIFTUFCBDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 405.54, ALogP 4.06, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIKey: AOFKRLHLJQSQAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 3.65, HBA 4, HBD 2, PSA 91.27, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4[N+](=O)[O-])CC3)c2c1
InChIKey: ZMDMLFRVIBOLCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 436.51, ALogP 3.66, HBA 5, HBD 2, PSA 100.5, QED 0.41
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: PBCGIIRIOLOMJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 361.49, ALogP 3.88, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: WXTKBXGKRLFVQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.54, ALogP 4.52, HBA 2, HBD 2, PSA 48.13, QED 0.6
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-MYHBSPGJSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-KISBHXPMSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-MIAUDGAASA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3403.76
Compound (SMILES): Nc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: YHUAZSANAXCOGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged human recombinant CDK5/p25 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of [gamma-33 ATP] by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.21, ALogP 1.67, HBA 6, HBD 1, PSA 107.83, QED 0.39
Compound (SMILES): Nc1ncc2cc3cnccc3c(N)c2n1
InChIKey: PQAQQDCVZZTPPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged human recombinant CDK5/p25 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of [gamma-33 ATP] by liquid scintillation counting analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 211.23, ALogP 1.34, HBA 5, HBD 2, PSA 90.71, QED 0.43
Compound (SMILES): Nc1ncc2cc3cnccc3cc2n1
InChIKey: HTMYPIWEXZOFDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged human recombinant CDK5/p25 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of [gamma-33 ATP] by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.21, ALogP 1.76, HBA 4, HBD 1, PSA 64.69, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2ccc(OC)cc2nc1Cl)CCC3
InChIKey: FSILPJVBPCQGGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.94, ALogP 4.72, HBA 7, HBD 1, PSA 96.56, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2ccc(OC)cc2nc1Cl)CCCC3
InChIKey: OSMKZVQXHUOBPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 479.96, ALogP 5.11, HBA 7, HBD 1, PSA 96.56, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2ccc(OC)cc2nc1Cl)CCCCC3
InChIKey: QTDNZEBHWLMZQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 493.99, ALogP 5.5, HBA 7, HBD 1, PSA 96.56, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2ccccc2nc1Cl)CCCC3
InChIKey: VMVWKSQMAJRJAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.94, ALogP 5.11, HBA 6, HBD 1, PSA 87.33, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2cc(C)ccc2nc1Cl)CCCC3
InChIKey: VDRSQZSFAGNXRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 463.97, ALogP 5.41, HBA 6, HBD 1, PSA 87.33, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2cc(OC)ccc2nc1Cl)CCCC3
InChIKey: HFRMOYBRYDPPSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 479.96, ALogP 5.11, HBA 7, HBD 1, PSA 96.56, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2cccc(OC)c2nc1Cl)CCCC3
InChIKey: AYTLOHSVAPBATG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 479.96, ALogP 5.11, HBA 7, HBD 1, PSA 96.56, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2ccc(OC)cc2nc1Cl)CCC3
InChIKey: FCRBGVCBKYOHBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 451.91, ALogP 4.33, HBA 7, HBD 1, PSA 96.56, QED 0.47