lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 9064 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant full length human CDK1/CyclinB using Histone H1 as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human recombinant CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant full length human CDK4/CyclinD3 using Rb fragment as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant full length human CDK6/CyclinD3C using Rb fragment as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant full length human CDK12/CyclinK using RSRSRSRSRSRSR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length PI3K p110delta/p85a using phosphatidylinositol-4, 5-bisphosphate as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)c2)CC1
InChIKey: IPFHPUNNVNIMJV-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1764.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 1764.13
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin) by membrane vesicle assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CC(=O)N1C[C@H](O/N=C/CCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: SYIWPWKDWXVTLE-ZJJKFVCFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive inhibition of 5-carboxyfluorescein-GPMQSpTPLNQ-OH binding to PLK1 PBD (371 to 603 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 821.83, ALogP -1.46, HBA 12, HBD 9, PSA 317.06, QED 0.04
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(NCCN(C)C)n2)c1Cl
InChIKey: IPUQQXBHNNBVBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 838.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.36, ALogP 3.97, HBA 9, HBD 2, PSA 97.32, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C(O)C(C)(C)CO2
InChIKey: DIYWBHDUHWPISH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.26, ALogP 2.45, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCCC(=O)NO)c2n1
InChIKey: RDCWDIGHSNQTQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 1562.5 nM (pChEMBL 5.809999942779541)
Descriptors: MW 316.32, ALogP 1.34, HBA 8, HBD 3, PSA 132.09, QED 0.35
Compound (SMILES): C#CCN([11CH3])[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-BOGPEQETSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Reversible inhibition of MAO-B in Wistar rat assessed as inhibition constant followed by using clorgyline as substrate
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: MNBPUBDMQBHNLF-AWCRTANDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 636.67, ALogP 3.85, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)nc(SC(Cc1ccccc1)C(=O)N1CCNC1=O)n2Cc1ccccc1
InChIKey: USSVJWWQPIDGOX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 470.6, ALogP 4.65, HBA 5, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CCCCNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O
InChIKey: HURDGGGKSYBXNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERK potassium channel by automated patch clamp electrophysiology
Measurement: IC50 = 23450 nM (pChEMBL 4.630000114440918)
Descriptors: MW 356.45, ALogP 3.35, HBA 5, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4CCCc2ccccc2)cc1.[Cl-]
InChIKey: OZJKGXXCPRAHCI-UHFFFAOYSA-M
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.52, ALogP 6.98, HBA 2, HBD 0, PSA 13.22, QED 0.24
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1
InChIKey: CQKVACARDGYEMU-VWLOTQADSA-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 4.5229997634887695)
Descriptors: MW 474.61, ALogP 4.64, HBA 5, HBD 3, PSA 104.7, QED 0.42
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MDRNTIORVNLELJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 1.74, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ZHXLXUJULQEMHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.55, ALogP 3.77, HBA 7, HBD 1, PSA 94.22, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccccn2)ccc1N(CCN1CCOCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: RXLBKELAFYEFJQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 494, ALogP 4.67, HBA 5, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: CXJJIIVCCYQCRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 460.51, ALogP 4.04, HBA 7, HBD 2, PSA 135.84, QED 0.33
Compound (SMILES): OC[C@@H]1Cc2cc(Cl)cnc2[C@H](c2cc(F)cc(Cl)c2)N1
InChIKey: COPSQDXDOHCGPU-ZFWWWQNUSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.19, ALogP 3.12, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NOCCCCC(=O)N[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: WLLYMKLGVMLEFL-DEOSSOPVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknown origin) expressed in Sf9 cells using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 666.1, ALogP 5.97, HBA 8, HBD 3, PSA 112.89, QED 0.23
Compound (SMILES): C=CCC1COC2(C=CC(=O)C=C2)N(C(C)C)C1=O
InChIKey: LZDUIOMONHPZCW-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 261.32, ALogP 1.84, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1
InChIKey: UAKPZGJATNUUKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.49, ALogP 3.89, HBA 5, HBD 1, PSA 75.76, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc3c(N)nnc(N)c3c2-c2ccccc2)cc1C
InChIKey: GBXLUHJCUDAZKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 330.4, ALogP 3.26, HBA 6, HBD 2, PSA 95.64, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(C#N)c2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: ZSPBQHOUFCEVCQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 481.43, ALogP 3.98, HBA 7, HBD 1, PSA 105.7, QED 0.46
Compound (SMILES): Nc1nnc(-c2ccc3ncn(Cc4ccc(F)c(F)c4)c3c2)s1
InChIKey: SGERNEAKTYGLDS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.36, ALogP 3.46, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): COC(=O)C1=COC(OC(=O)NCCCCl)[C@@H]2C(COC(=O)NCCCCl)=CC[C@H]12
InChIKey: VDTHTUFPKRONBE-KQSHLBLPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 48760 nM (pChEMBL 4.309999942779541)
Descriptors: MW 465.33, ALogP 2.67, HBA 7, HBD 2, PSA 112.19, QED 0.17
Compound (SMILES): CC(=O)N1CCc2cc(Nc3ncnc4ccc(N)cc34)ccc21
InChIKey: AJDNXLUJPMXUEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 2.86, HBA 5, HBD 2, PSA 84.14, QED 0.71
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2[nH]1
InChIKey: KQNOROJGCNCXGL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) preincubated for 20 mins followed by substrate addition and measured after 1 hr by PEDlight AMP detection reagent based luminescence assay
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 348.41, ALogP 2.05, HBA 4, HBD 3, PSA 83.81, QED 0.53
Compound (SMILES): CCc1ccc(OCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(F)c1
InChIKey: XXWLRCVYHPVERM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to TNKS2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.42, ALogP 3.18, HBA 4, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): Cc1ccc(OCCC2CCCCC2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: SXZMJYRHZCINAL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.59, ALogP 7.19, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: ZAGHEJFSWSTRTH-QFIPXVFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 507.64, ALogP 5.2, HBA 6, HBD 3, PSA 82.42, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)c1
InChIKey: HZNWECWVUVOHJX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 400.48, ALogP 3.35, HBA 4, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccccc2Br)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: VUEAMDIZXVHJHE-VGEUQUDGSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 562.43, ALogP 0.61, HBA 11, HBD 5, PSA 185.87, QED 0.23
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccc(C)o1)n2Cc1ccccc1
InChIKey: WZDDQKHAZLFHMO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 345.45, ALogP 5.16, HBA 4, HBD 1, PSA 42.99, QED 0.52
Compound (SMILES): Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)c1
InChIKey: XNKLGYLNFISRHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.5, ALogP 5.81, HBA 5, HBD 1, PSA 64.22, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIKey: WWRQWLJHRVXADS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.89, ALogP 3.88, HBA 5, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(C)(=O)=O)c3ccccc23)n1
InChIKey: LCBJPUMPXNDJSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 610.18, ALogP 4.53, HBA 10, HBD 1, PSA 95.83, QED 0.32
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: RCGQDMFXDSWHSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 2.93, HBA 7, HBD 0, PSA 73.66, QED 0.68
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(-n4cc(COCCOCCOCCN5C(=O)/C(=C6\Nc7ccccc7C6=O)c6ccccc65)nn4)c3C2=O)C(=O)N1
InChIKey: GBWCTYAUCXLYDX-KARKAFJISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human Hela cells assessed as reduction in N-formylkynurenine formation incubated for 30 mins
Measurement: IC50 = 33910 nM (pChEMBL 4.46999979019165)
Descriptors: MW 731.72, ALogP 2.28, HBA 13, HBD 2, PSA 191.36, QED 0.12
Compound (SMILES): Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)CCC(=O)O)c(F)c3)no2)cc1C(F)(F)F
InChIKey: WGQKJRQXCSGORT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to recombinant human S1PR1 expressed in cell membrane
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 513.49, ALogP 6.44, HBA 5, HBD 1, PSA 79.46, QED 0.27
Compound (SMILES): CCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: ZEMJDBYGXIHYBK-VCDMFGLTSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 3330.92
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(C)C(C)(C)C
InChIKey: HMDMSKOHJKXCFH-VBKFSLOCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.62
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C(=O)NC4CCCC4)CC3)sc2n1
InChIKey: ATEUCXNCQNWINZ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.56, ALogP 1.4, HBA 8, HBD 2, PSA 94.87, QED 0.73
Compound (SMILES): COc1cc(-n2ccc(NC(=O)C3(c4ccccc4F)CC3)n2)ccn1
InChIKey: WXLDNUYTWSCBFW-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.37, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): O=C1N(C2CCCCC2)CCC12CCCN2Cc1ccc(C(F)(F)F)cc1
InChIKey: YLKOVYVMIDSZKK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.45, ALogP 4.61, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HGQQFDBEEZYZIH-GIUVAWJUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 933.21, ALogP 7.34, HBA 6, HBD 4, PSA 157.02, QED 0.06
Compound (SMILES): N=C(N)Nc1ccc(OCCCOc2ccc(NC(=N)N)cc2NC(=N)N)c(NC(=N)N)c1
InChIKey: TZLNYAQQDALBMP-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RTKR-MCA as substrate and measured by fluorescence based assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.51, ALogP 0.76, HBA 6, HBD 12, PSA 266.06, QED 0.14
Compound (SMILES): c1ccc(-c2nnn3c2CO[C@@H]2CN(c4ccccc4)C[C@H]23)cc1
InChIKey: YZUZUSOEHIKFHT-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 2.91, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N(CC#Cc1ncccn1)c1ccccc1
InChIKey: GYFYDKGTGRCYJJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 463.38, ALogP 5.14, HBA 3, HBD 0, PSA 46.09, QED 0.4
Compound (SMILES): Cc1cc(-c2ccnc(C(F)F)c2)ncc1OC[C@@](C)(N)CC(C)C
InChIKey: VYPORTDNBOGDIG-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 349.43, ALogP 4.53, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCCN(C)C)CC3)nc12
InChIKey: IRQIUGGXEPXXJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.57, ALogP 2.5, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cccc4[nH]ccc34)nc3ccc(-c4ccnn4C)cc23)C[C@H](C)O1
InChIKey: BCLBZPIERJLDPR-CALCHBBNSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 4.79, HBA 6, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): COCCNc1ccc(-c2cc(N3Cc4ccccc4C3)nc(C(=O)NN)n2)cn1
InChIKey: RSQLVYUECKNLAR-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.46, ALogP 1.72, HBA 8, HBD 3, PSA 118.29, QED 0.24
Compound (SMILES): Cc1cccc(C)c1[SeH]
InChIKey: HKSCBUCMYQTSHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 185.13
Compound (SMILES): NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: MJACTWDJXKRKAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.55, ALogP 3.47, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)(C)C)C(N)=O
InChIKey: WNKUDCBPRJRFFR-MOHSKWOISA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1430.77
Compound (SMILES): CCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]
InChIKey: QYZLZXKRRUJWJJ-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 479.48, ALogP -0.52, HBA 12, HBD 4, PSA 208.62, QED 0.25
Compound (SMILES): COc1cc2nc(NCCCN3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: GTROCWLWUVDATG-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 533.72, ALogP 3.77, HBA 9, HBD 2, PSA 78.02, QED 0.36
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4ccoc4)c3)ccc21
InChIKey: QHHJYQWEQZJICP-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.44, ALogP 3.66, HBA 4, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): Cc1cccc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)n1
InChIKey: FGSKGLJDKCYMOK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 494.52, ALogP 4.56, HBA 6, HBD 0, PSA 68.84, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: NGLIKRYKHLMUBP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild-type FGFR1 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 580.52, ALogP 6.49, HBA 9, HBD 2, PSA 87.67, QED 0.23
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc(O)c1
InChIKey: YPCUAHFZTUEWPH-BDMVNMLNSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 554.67, ALogP 5.04, HBA 5, HBD 3, PSA 112.57, QED 0.24
Compound (SMILES): Cl.Oc1c(Br)cccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BPJLQFGNTXHWIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4C)nc4ccc(OC)cc34)ccc21
InChIKey: NEUJAPFDFXKDNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 514.61, ALogP 5.09, HBA 6, HBD 2, PSA 116.31, QED 0.33
Compound (SMILES): CCCCC(=O)Nc1nc(SC(=O)CCCC)c2nc[nH]c2n1
InChIKey: HIJYUUHMNCHCQM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B/NS3 protease expressed in Escherichia coli XL1 using Boc-GRR-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 335.43, ALogP 3.29, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): Nc1ccc(N2CCOCC2)cc1Cl
InChIKey: GEJFFFJUVXSVCT-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 212.68, ALogP 1.76, HBA 3, HBD 1, PSA 38.49, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)o1
InChIKey: HVVQUQVIRJTUQZ-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.52, ALogP 4.26, HBA 8, HBD 3, PSA 137.88, QED 0.25
Compound (SMILES): CC(C)c1ccc(-n2nc(C(=O)O)cc2O)cc1
InChIKey: OTCHIELEZCCFJK-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 6615 nM (pChEMBL 5.179999828338623)
Descriptors: MW 246.27, ALogP 2.4, HBA 4, HBD 2, PSA 75.35, QED 0.87
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)cc(C)c1-c1cccc(S(N)(=O)=O)c1
InChIKey: UXUQSDQVZKMKJJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 418.52, ALogP 4.38, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: PWVWGAOSSSTXJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 1.87, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): COC(=O)C[C@H]1Cc2c(c(O)c3c4c(c5n(c24)[C@H]([C@@H](C)O)CC5)C=CC3=O)[C@H](C)O1
InChIKey: RMVZLVPYLMSGAY-ZAZJYDDPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp mediated doxorubicin resistance in human SW620/AD300 cells overexpressing P-gp in presence of doxorubicin measured after 52 hrs by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.45, ALogP 2.99, HBA 7, HBD 2, PSA 97.99, QED 0.75
Compound (SMILES): CCN(CC)CC.O=C1CC(=O)N(c2cccc(-c3noc(=S)[nH]3)n2)c2ccc3ccccc3c2N1
InChIKey: ZBJQQXNLJXLERQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 403.42, ALogP 3.95, HBA 6, HBD 2, PSA 104.12, QED 0.39
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](n2c(=O)c(-c3ccccc3Cl)cc3ccc(Nc4ccc(N5CCN(C)CC5)c(C)c4)cc32)CC1
InChIKey: GOLFYHIWNJVNRR-XQESHEEFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 612.22, ALogP 7.14, HBA 6, HBD 2, PSA 69.61, QED 0.23
Compound (SMILES): O=C(O)CN(NC(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)c2)cc1)C(=O)[C@H]1O[C@@H]1C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: HJTJKHSWQFZEGO-ZFESHMOZSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human SENP1 using QTGG-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 763.8, ALogP 5.62, HBA 7, HBD 4, PSA 182.71, QED 0.08
Compound (SMILES): COc1ccc(NCC(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIKey: HPSCXZIDTJZKBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.54, ALogP 6.5, HBA 9, HBD 3, PSA 123.43, QED 0.17