lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: DBRGJMAVCWIRNI-QXZHZWOVSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1136.33
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: CEMFFHOCMZLMEO-IBQXPFEUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 835.96, ALogP -3.28, HBA 11, HBD 13, PSA 374.67, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C
InChIKey: AFTMQAFHRKDEPI-CMQAMBHRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 722.8, ALogP -3.81, HBA 10, HBD 12, PSA 345.57, QED 0.03
Compound (SMILES): CC(c1ccncc1)N1CCN(c2c(Br)cnc3[nH]c(-c4ccc(N(C)C)cc4)nc23)CC1
InChIKey: HIITXBGCPLLMTN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 506.45, ALogP 4.73, HBA 6, HBD 1, PSA 64.18, QED 0.42
Compound (SMILES): CC(c1ccccc1)N1CCN(c2c(Cl)cnc3[nH]c(-c4ccc(N(C)C)cc4)nc23)CC1
InChIKey: BMJCQIUKICOIHH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.01, ALogP 5.23, HBA 5, HBD 1, PSA 51.29, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(Cc5ccncc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: MISIVIAMAATYRA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.43, ALogP 4.17, HBA 6, HBD 1, PSA 64.18, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(Cc5cccnc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: DDKFQQFHOJBBBE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.38, ALogP 4.11, HBA 6, HBD 1, PSA 70.17, QED 0.46
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-UKUWKSPLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at recombinant human TRPA1 expressed in HEK293F cells assessed as reduction in AITC-induced increase in intracellular Ca2+ level by FLIPR-based Ca2+ assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n(C)c1=O
InChIKey: PJTIUFKDAKIUEV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.33, ALogP 1.96, HBA 9, HBD 1, PSA 103.81, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: CIWFPIIPIHNZNZ-XRDYDQJJSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 585.66, ALogP -3.26, HBA 8, HBD 10, PSA 287.79, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ZFNWHWJOGHVTEW-UKJIMTQDSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.53, ALogP -3.4, HBA 7, HBD 9, PSA 258.69, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
InChIKey: ATPJZQHSTNYINS-NRPADANISA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.42, ALogP -2.75, HBA 5, HBD 7, PSA 192.29, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: WESUUTFORKSXRD-XPUUQOCRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 286.34, ALogP -2.26, HBA 4, HBD 6, PSA 163.19, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
InChIKey: QSYBTXGBZPBRSE-CSNULDERSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1165.37
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
InChIKey: AQIJXACCRBWZOI-FXQIFTODSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.38, ALogP -2.93, HBA 5, HBD 7, PSA 189.21, QED 0.14
Compound (SMILES): Brc1cnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc2c1N1CCN(Cc2cccnc2)CC1
InChIKey: MEZWUQRNUZIXMC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.49, ALogP 3.94, HBA 7, HBD 1, PSA 73.41, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(Cc5cncnc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: HOYPBPPHZUIAPR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.37, ALogP 3.51, HBA 7, HBD 1, PSA 83.06, QED 0.47
Compound (SMILES): Brc1cnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc2c1N1CCN(Cc2cncnc2)CC1
InChIKey: GHFLJXVPVDOMRW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 549.48, ALogP 3.33, HBA 8, HBD 1, PSA 86.3, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(Cc5ccc(Cl)cc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: HVZNKPWGHREOMW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.84, ALogP 5.37, HBA 5, HBD 1, PSA 57.28, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3F)cs2)n(C)c1=O
InChIKey: JGCIQAASZQVCPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 414.42, ALogP 1.33, HBA 9, HBD 1, PSA 103.81, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O
InChIKey: RSJUDQAOSDZZLB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 396.43, ALogP 1.2, HBA 9, HBD 1, PSA 103.81, QED 0.56
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1
InChIKey: CTJNUYUAFSNTME-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 424.49, ALogP 1.76, HBA 9, HBD 1, PSA 103.81, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3cccc(F)c3)cs2)n(C)c1=O
InChIKey: LHWSWURMKGODLF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 414.42, ALogP 1.33, HBA 9, HBD 1, PSA 103.81, QED 0.54
Compound (SMILES): COc1cccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)c1
InChIKey: OZQGDEACPZFATN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 426.46, ALogP 1.2, HBA 10, HBD 1, PSA 113.04, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC=O)C(N)=O
InChIKey: FEPXALARCRYGSN-CIUDSAMLSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 343.39, ALogP -3.14, HBA 5, HBD 7, PSA 192.29, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(N)=O
InChIKey: YQYYSSWBEIIDLB-QXEWZRGKSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.44, ALogP -2.41, HBA 5, HBD 6, PSA 183.5, QED 0.14
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(C)=O
InChIKey: PYWIZEZTCCLSTR-QXEWZRGKSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.44, ALogP -2.49, HBA 5, HBD 7, PSA 178.3, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N(C)C
InChIKey: XFBVAZQSPWDVFU-NHCYSSNCSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 385.47, ALogP -2.15, HBA 5, HBD 6, PSA 169.51, QED 0.14
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(C)=O
InChIKey: VXMGKWGBQTWNEN-QXEWZRGKSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 372.43, ALogP -2.06, HBA 6, HBD 6, PSA 175.5, QED 0.11
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: OZZZZNRCCWQVLU-ZKJUQCEXSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1145.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: PTYYUNSMCQJTHL-JPPFDADPSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1187.37
Compound (SMILES): Clc1ccc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(CN6CCOCC6)cc5)nc34)CC2)cc1
InChIKey: IZRXRZKKTJHSGV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.95, ALogP 5.2, HBA 6, HBD 1, PSA 60.52, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(CC5CC5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: SJSGETNZEOIGHE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 442.36, ALogP 3.93, HBA 5, HBD 1, PSA 57.28, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(Cc5cc(C)on5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: SEYBFHKBOFYLIF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.37, ALogP 4.01, HBA 7, HBD 1, PSA 83.31, QED 0.46
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(CN6CCOCC6)cc5)nc34)CC2)no1
InChIKey: NWPFROXAYMXLFA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.48, ALogP 3.84, HBA 8, HBD 1, PSA 86.55, QED 0.39
Compound (SMILES): CC(C)CN1C(=O)/C(=C/C(=O)O)c2cccc(F)c21
InChIKey: RCVZUIGCNAAMIC-UXBLZVDNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation by Fluo4-AM based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 263.27, ALogP 2.3, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)/C(=C/C(N)=O)c3ccccc32)c1
InChIKey: GNKNBXBGURAWRO-XNTDXEJSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.35, ALogP 1.89, HBA 4, HBD 1, PSA 89.7, QED 0.68
Compound (SMILES): O=C(O)/C=C1/C(=O)N(CC2CCCCC2)c2ccccc21
InChIKey: QDWIOFVJVBAJLJ-GXDHUFHOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 285.34, ALogP 3.08, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): O=C(O)/C=C1/C(=O)N(CC2CCCC2)c2ccccc21
InChIKey: FOGAWBUMVPNTRU-UKTHLTGXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 271.32, ALogP 2.69, HBA 2, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCOc1ccccc1-c1csc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1
InChIKey: VSDUCUFLGIMULK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.59, HBA 10, HBD 1, PSA 113.04, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3cccc(Cl)c3)cs2)n(C)c1=O
InChIKey: RRAWNJZPRJUJHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.88, ALogP 1.85, HBA 9, HBD 1, PSA 103.81, QED 0.53
Compound (SMILES): CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: ZUTUWJYMCADJHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of 4-hydroxy-2-nonenal-induced response
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 369.43, ALogP 1.59, HBA 7, HBD 1, PSA 90.92, QED 0.74
Compound (SMILES): CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c2C1=O
InChIKey: PLCMBEBJCVWYCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 channel
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.87, ALogP 3.87, HBA 5, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: TXVGTYORMOSCJR-KZVJFYERSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 345.4, ALogP -3.57, HBA 6, HBD 8, PSA 209.44, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CYECJCHCQBPTIK-OEIWMXHLSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.44, ALogP -3.39, HBA 6, HBD 8, PSA 212.52, QED 0.1
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: BMQKBMJJUNPVPV-NCKQPBNLSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1159.36
Compound (SMILES): CNCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O
InChIKey: YJQPFWYFQWTFRD-GTTQRSHYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1173.39
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N(C)[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: PBPOVNDZNWBXLP-RETRBKMKSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1187.42
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C
InChIKey: UHBFDUIAGURJOH-FFCVXIFFSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells after 24 hrs by optimized fluorescent polarization based saturation binding assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 2009.17
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C
InChIKey: UUCMVZMMEMCWDP-JTVDXHOOSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells after 24 hrs by optimized fluorescent polarization based saturation binding assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 2064.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C
InChIKey: DUUXVEDLVMAVQN-ATJHPVBWSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells after 24 hrs by optimized fluorescent polarization based saturation binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1920.21
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: XFKKUYQYPPAGIQ-PIHYDPKYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells after 24 hrs by optimized fluorescent polarization based saturation binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1950.23
Compound (SMILES): CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GOWXONIFDQHALJ-ZDVFKUJDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.47, ALogP -1.09, HBA 9, HBD 6, PSA 143.89, QED 0.28
Compound (SMILES): CCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: HXLITFAGQOAVKE-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 386.49, ALogP -0.69, HBA 9, HBD 6, PSA 143.89, QED 0.27
Compound (SMILES): CC(C)c1nc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(CN6CCOCC6)cc5)nc34)CC2)co1
InChIKey: ZZBXTDWYODKLOO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 580.53, ALogP 4.65, HBA 8, HBD 1, PSA 86.55, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(Cc5nccn5C)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: CLFPAGLHVAKYPT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.39, ALogP 3.45, HBA 7, HBD 1, PSA 75.1, QED 0.47
Compound (SMILES): Cn1ccnc1CN1CCN(c2c(Br)cnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc23)CC1
InChIKey: CMBJRFZUXFLZFO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 551.49, ALogP 3.28, HBA 8, HBD 1, PSA 78.34, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(Cc5cscn5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: NTHPWFWTUVCOKW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.41, ALogP 4.17, HBA 7, HBD 1, PSA 70.17, QED 0.46
Compound (SMILES): O=C(O)/C=C1/C(=O)N(CC2CCCC2)c2c(F)cccc21
InChIKey: AMDMXQGFNNEHFL-XYOKQWHBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 289.31, ALogP 2.83, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): NC(=O)/C=C1/C(=O)N(CC2CCCC2)c2c(F)cccc21
InChIKey: UNUCSCOAXFLFMO-XYOKQWHBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 288.32, ALogP 2.23, HBA 2, HBD 1, PSA 63.4, QED 0.87
Compound (SMILES): CC(C)CN1C(=O)/C(=C/C(=O)O)c2cccc(Cl)c21
InChIKey: LSEUESVRZGAHFX-UXBLZVDNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 279.72, ALogP 2.81, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): O=C(O)/C=C1/C(=O)N(CC2CCC2)c2c(F)cccc21
InChIKey: QNWXIDKSYPDODM-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 275.28, ALogP 2.44, HBA 2, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CN(C)C(=O)/C=C1/C(=O)N(CC2CCCC2)c2c(F)cccc21
InChIKey: QAWADTLABORWRL-GXDHUFHOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 316.38, ALogP 2.83, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCC(CC)CN1C(=O)/C(=C/C(=O)N2CCOCC2)c2cccc(F)c21
InChIKey: AKQHDWUSOSICGI-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.43, ALogP 2.85, HBA 3, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4ccc(I)cc4)cs3)c2C1=O
InChIKey: JYELDSMXIOHWNK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 channel
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 503.32, ALogP 3.82, HBA 5, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)c2C1=O
InChIKey: MYIJPYOIQWNCTL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 channel
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.42, ALogP 4.24, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c2C1=O
InChIKey: RXCHUXFWVPCBNN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 channel
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.32, ALogP 4.52, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1cc(-c2csc(NC(=O)Cc3cccc4c3C(=O)N(C)C4=O)n2)ccc1Cl
InChIKey: LUBDIXHYIRNPIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 channel
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.9, ALogP 4.18, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DCJWZIGHKBTFDW-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.52, ALogP -0.3, HBA 9, HBD 6, PSA 143.89, QED 0.26
Compound (SMILES): CCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: BNEBWGRZFSZRAG-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.57, ALogP 0.48, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: NQJWAXBXRCRIRR-FPDSAVIVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.63, ALogP 1.26, HBA 9, HBD 6, PSA 143.89, QED 0.2
Compound (SMILES): CCCOCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: FLUOEQUIGPEGGG-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 402.49, ALogP -1.46, HBA 10, HBD 6, PSA 153.12, QED 0.23
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O
InChIKey: YAYXNORBGXQXFG-ZDVFKUJDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP -2.2, HBA 9, HBD 6, PSA 143.89, QED 0.34
Compound (SMILES): Brc1cnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc2c1N1CCN(Cc2cscn2)CC1
InChIKey: MZFFGJQGKDRXET-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.52, ALogP 4, HBA 8, HBD 1, PSA 73.41, QED 0.39
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(CN6CCNCC6)cc5)nc34)CC2)no1
InChIKey: LCBDAPTXZRZOKX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.49, ALogP 3.41, HBA 8, HBD 2, PSA 89.35, QED 0.38
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(CN(C)C)cc5)nc34)CC2)no1
InChIKey: MAAOTDJLPPSMRD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.44, ALogP 4.07, HBA 7, HBD 1, PSA 77.32, QED 0.42
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(CN)cc5)nc34)CC2)no1
InChIKey: HNMBJHAAEKLSFS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.39, ALogP 3.46, HBA 7, HBD 2, PSA 100.1, QED 0.45
Compound (SMILES): O=C(O)/C=C1/C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIKey: XILSZEXCNYQJKB-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.29, ALogP 2.84, HBA 2, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CC(C)CN1C(=O)/C(=C/C(=O)O)c2cc(F)ccc21
InChIKey: QGJGPMRTIQKSRI-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 263.27, ALogP 2.3, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=C1/C(=C/c2nccs2)c2ccccc2N1Cc1ccccc1
InChIKey: PZZFUGQCPJKNKN-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 318.4, ALogP 4.23, HBA 3, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): C1=Nc2ccccc2Oc2ccccc21
InChIKey: NPUACKRELIJTFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 195.22, ALogP 3.54, HBA 2, HBD 0, PSA 21.59, QED 0.54
Compound (SMILES): C1=Nc2ccccc2Cc2ccccc21
InChIKey: IDWNSAXOQLJYOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 193.25, ALogP 3.34, HBA 1, HBD 0, PSA 12.36, QED 0.52
Compound (SMILES): COC(=O)c1cccc2c1Cc1ccccc1N=C2
InChIKey: RNCCOSMXJQOWRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(c1)Cc1ccccc1C=N2
InChIKey: FGCXWJVMYQZREN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CC(=O)SC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: SSONTNYBPYRIPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.08, ALogP 4.05, HBA 3, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc2[N+](=O)[O-])CC1
InChIKey: KWMBXUBLZNWNEQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.47, ALogP 0.85, HBA 8, HBD 4, PSA 157.15, QED 0.19
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NO
InChIKey: XOZUONAZJKYPDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.43, ALogP 0.94, HBA 8, HBD 4, PSA 163.14, QED 0.2
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1)NO
InChIKey: KOZUJMASVPMOKH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.5, ALogP 1.61, HBA 8, HBD 5, PSA 165.94, QED 0.14
Compound (SMILES): CCN(CC)CCNc1ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc1[N+](=O)[O-]
InChIKey: BHGNECNZUHZLIY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.51, ALogP 1.85, HBA 8, HBD 5, PSA 165.94, QED 0.12
Compound (SMILES): Cc1cc(OCCCN2C3CN(C)CC32)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VVCHINSCYNDMKE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.49, ALogP 3.75, HBA 4, HBD 1, PSA 44.16, QED 0.51
Compound (SMILES): Cc1cc(OCCCNCC2CCCCN2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: XGFAYQDGAQCKAI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.54, ALogP 4.49, HBA 4, HBD 3, PSA 61.97, QED 0.48
Compound (SMILES): Cc1cc(OCCCNCC2CCCCN2C)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VZDPSNVQCGPKJJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 1756 nM (pChEMBL 5.75)
Descriptors: MW 424.56, ALogP 4.83, HBA 4, HBD 2, PSA 53.18, QED 0.51
Compound (SMILES): Cc1cc(OCCCNCC2CCCNC2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: RTHHHSZUIAECIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 410.54, ALogP 4.34, HBA 4, HBD 3, PSA 61.97, QED 0.48
Compound (SMILES): CC(C)C[C@@H](Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br)C(=O)O
InChIKey: WLFFRCBEFRDVAS-SSEXGKCCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 648.39, ALogP 9.76, HBA 3, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1
InChIKey: CNIJQNREKHYOAY-JGCGQSQUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 540.68, ALogP 8.9, HBA 3, HBD 1, PSA 46.53, QED 0.2
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: PDXYPTRGBRONQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 362.6, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): CCCCN(CCCC)CCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: HMNRPTISBJPMEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.66, ALogP 6.37, HBA 3, HBD 0, PSA 15.71, QED 0.27
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCN2CCCC2)cc1
InChIKey: ZAAFUWUASIUWDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 360.59, ALogP 5.34, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCN2CCCCC2)cc1
InChIKey: QJYZZKHUOILRJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 374.61, ALogP 5.73, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCN2CCN(C)CC2)cc1
InChIKey: XYJIEMYMKUBKEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.63, ALogP 4.5, HBA 4, HBD 0, PSA 18.95, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)c(C1NS(=O)(=O)c3ccccc31)c(C)n2CC(=O)O
InChIKey: RRSJWWGATDVVSQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.43, ALogP 2.72, HBA 4, HBD 2, PSA 88.4, QED 0.74
Compound (SMILES): Cc1c(C2NS(=O)(=O)c3ccccc32)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: MQFYWGYSTUZJSG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.85, ALogP 3.07, HBA 4, HBD 2, PSA 88.4, QED 0.72
Compound (SMILES): Cc1c(C2NS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIKey: ULJBQIKLGBOHGM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.39, ALogP 2.55, HBA 4, HBD 2, PSA 88.4, QED 0.74
Compound (SMILES): CN1C(c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIKey: IDMBXGIIJWWJSX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 356.4, ALogP 2.45, HBA 4, HBD 1, PSA 79.61, QED 0.78
Compound (SMILES): CC(C)CCN1C(c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIKey: GYHHSTMZZKYFOX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.51, ALogP 3.87, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): Cc1nc(N2CCOCC2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CGUSMFXMNDINBL-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 422.6, ALogP 4.53, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): Cc1nc(-c2ccccn2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: SFUPJWCVPLXENZ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Cc1nc(-c2cccnc2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: SQRYZHXHZZAKRK-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42