lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncsc1-c1ccc(CNC[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIKey: SOSNRCCDAFVEIX-COCJHVOVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 840.1, ALogP 6.92, HBA 10, HBD 6, PSA 188.01, QED 0.04
Compound (SMILES): CCN(CC)C(=O)CCOc1cccc(-c2cccc(COc3cc(OCc4ccc5nonc5c4)c(CN[C@H](CO)C(=O)O)cc3Cl)c2Cl)c1
InChIKey: VGHXTMBMBWEMTI-JGCGQSQUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 187.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 737.64, ALogP 6.53, HBA 10, HBD 3, PSA 156.48, QED 0.09
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]%10O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]%10OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]9OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZGOWTJOJDBJNKJ-PRMXAOCCSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2882.74
Compound (SMILES): C[n+]1ccc(/C=C/c2cc3c(O)c(c2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5ccccc54)nn2)Cc2cc(/C=C/c4cc[n+](C)cc4)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5ccccc54)nn2)C3)cc1.[I-].[I-]
InChIKey: SBRHXDODHUVAPA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Aromatase by fluorimetric assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1309.58
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccsc4)c3c2)c1)C1CC1
InChIKey: RDPNHJVOFUZMSM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.46, ALogP 4.43, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccc(N)nc1
InChIKey: QZJOWXQTOAXNLK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 468.63, ALogP 3.96, HBA 7, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): COCC(COC)n1ccnc1-c1cc(C)c(=O)n(C)c1
InChIKey: ZYEVNVBNADIMLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.35, ALogP 1.39, HBA 6, HBD 0, PSA 58.28, QED 0.81
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NCC3CCNCC3)c(n1)N2
InChIKey: YAZSNKSWSKBJCZ-UPHRSURJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.49, ALogP 2.18, HBA 8, HBD 4, PSA 123.99, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(N)c1
InChIKey: WTHMCYOQLRXYML-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 338.46, ALogP 2.84, HBA 4, HBD 2, PSA 61.6, QED 0.84
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)C(CC(=O)O)OC(C)(C)C5CC[C@]43C)[C@@H]12
InChIKey: PHOGNUDVWZJXJN-YFPZZISOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal his-tagged human ASK1 (649 to 946 residues) expressed in Escherichia coli using [gamma-32p]ATP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 448.57 nM (pChEMBL 6.349999904632568)
Descriptors: MW 502.69, ALogP 5.53, HBA 4, HBD 3, PSA 104.06, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: ATJCPWGWLOZRGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 650.15, ALogP 8.39, HBA 8, HBD 2, PSA 90.42, QED 0.13
Compound (SMILES): Cn1cc2cc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(OC(F)F)nc4)c3=O)ccc2n1
InChIKey: WLGFMQDGXBKCEU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.43, ALogP 4.14, HBA 7, HBD 1, PSA 90.62, QED 0.44
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc(C(F)(F)F)cc4)s3)cc2)S1
InChIKey: OUGIKELYYIVWMC-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 522.56, ALogP 5.43, HBA 8, HBD 2, PSA 101.05, QED 0.25
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(F)(F)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: JEUKLAIKOIDTEB-WBCKFURZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 896.07, ALogP 10.33, HBA 10, HBD 3, PSA 162.8, QED 0.08
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: SNOGQAFLZUKVFV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 28.39 nM (pChEMBL 7.550000190734863)
Descriptors: MW 562.63, ALogP 4.5, HBA 5, HBD 5, PSA 162.83, QED 0.2
Compound (SMILES): O=C(NCCCCO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: NJUCFPBUTUBURP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.47, ALogP 4.94, HBA 4, HBD 3, PSA 74.25, QED 0.41
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: ZZFKEZYGYPWBGP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.6, ALogP 3.12, HBA 11, HBD 1, PSA 109.89, QED 0.32
Compound (SMILES): CC(C)NC(=O)c1cncc(-c2ccc(C(=O)O)c(O)c2)c1
InChIKey: BFGNGJCHACAYBE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 300.31, ALogP 2.29, HBA 4, HBD 3, PSA 99.52, QED 0.8
Compound (SMILES): Cc1ccc(-c2cnc(-c3cccc(-c4nncn4C(C)C)n3)o2)c(F)c1
InChIKey: RWUWMOZEQHTAQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 363.4, ALogP 4.69, HBA 6, HBD 0, PSA 69.63, QED 0.53
Compound (SMILES): Cc1cnccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIKey: JIGWPIABISVASZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 488.38, ALogP 6.03, HBA 6, HBD 2, PSA 79.8, QED 0.35
Compound (SMILES): CCCCCCCC(=O)OC[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](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)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
InChIKey: ZVAOOKCCUBGSMI-MXAPAKLGSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of N-terminal His-tagged mouse GOAT expressed in baculovirus infected insect cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 3314.85
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: COOZLFSJUVGUQW-HNEDZSFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 943.2, ALogP 3.62, HBA 9, HBD 6, PSA 220.5, QED 0.07
Compound (SMILES): CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)cc21
InChIKey: JDKOQSLGAXMGCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 64.74 nM (pChEMBL 7.190000057220459)
Descriptors: MW 559.63, ALogP 4.6, HBA 6, HBD 4, PSA 151.55, QED 0.23
Compound (SMILES): Cc1cccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIKey: XIGBZAJRPVBHKS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 320.35, ALogP 4.2, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1nc2ccc(O)cc2s1
InChIKey: XJYPWJBHEDQEEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 318.79, ALogP 3.59, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N3CCNCC3)c(n1)N2
InChIKey: CRADLFNNKOZYJZ-UPHRSURJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.44, ALogP 1.5, HBA 8, HBD 3, PSA 115.2, QED 0.63
Compound (SMILES): COc1cccc(-c2ccc(Nc3cccc4onc(O)c34)cc2)c1
InChIKey: MIRVXWOPXDYOKY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 332.36, ALogP 4.95, HBA 5, HBD 2, PSA 67.52, QED 0.55
Compound (SMILES): COc1ccccc1/C(C)=C(/c1ccccc1)c1ccc(NCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1
InChIKey: DESYLQQDVPVYMJ-NQUVTRGKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 558.68, ALogP 7.79, HBA 5, HBD 2, PSA 80.56, QED 0.07
Compound (SMILES): O=C1CCC2(CC(c3ccc(C(=O)O)cc3)=NO2)C(=O)N1
InChIKey: SPXBYVPKKWXMOT-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 288.26, ALogP 0.68, HBA 5, HBD 2, PSA 105.06, QED 0.78
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cncc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: YHRBDXWYWJHUIA-PIGCSEJVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.43, ALogP 3.8, HBA 6, HBD 0, PSA 85.8, QED 0.45
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2ccc3c(c2)OCCO3)cc1
InChIKey: KXVVAVNHQZTZMN-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.43, ALogP 2.19, HBA 5, HBD 1, PSA 60.03, QED 0.88
Compound (SMILES): C[C@H](CCc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: VCHSCSUYPLQUME-CFPCMDDCSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Antagonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 638.9, ALogP 9.23, HBA 5, HBD 0, PSA 60.67, QED 0.14
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(Br)cc1[N+](=O)[O-])c1cc(=O)[nH]c2c(F)cccc12
InChIKey: LRQVFOZUXMMRGE-UXHICEINSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 602.42, ALogP 3.57, HBA 7, HBD 3, PSA 146.67, QED 0.29
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C\CN2
InChIKey: OUOIQYPGNJQHIR-ARJAWSKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.41, ALogP 2.3, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@](C)([C@H](O)CC(=O)O)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
InChIKey: FQTIKUWZIKTLFU-YQIBJACNSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal his-tagged human ASK1 (649 to 946 residues) expressed in Escherichia coli using [gamma-32p]ATP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 407.01 nM (pChEMBL 6.389999866485596)
Descriptors: MW 502.69, ALogP 5.29, HBA 4, HBD 4, PSA 115.06, QED 0.37
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: BKTOCNUVAFYRMQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 46920 nM (pChEMBL 4.329999923706055)
Descriptors: MW 502.92, ALogP 6.54, HBA 4, HBD 2, PSA 55.51, QED 0.31
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: JFOMYMQQAYLFEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.81, ALogP 4.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ncccn4)c3c2)c1
InChIKey: SCIMOJBHBVFESU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 396.45, ALogP 3.8, HBA 5, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): [2H]c1cc(-c2nncn2C(C)C)nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc2F)c1[2H]
InChIKey: YIDDLAAKOYYGJG-QRZVFWKLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): Cc1cc(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)NCC1(C)CCC1
InChIKey: QASJAFFVCBODAT-YJYCIDBESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 528.67, ALogP 5, HBA 4, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): C(#Cc1cnc2[nH]cc(C#Cc3cccnc3)c2c1)c1cccnc1
InChIKey: UTWLBLRECRMFFM-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 320.36, ALogP 3.15, HBA 3, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): O=C1Nc2cccc(OC3CCC(O)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: RGCSGXCUQJUGDA-YBEGLDIGSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 375.43, ALogP 3.74, HBA 4, HBD 3, PSA 87.24, QED 0.61
Compound (SMILES): Cc1ccc(C2(c3noc(CN(C)Cc4cccs4)n3)CCCC2)cc1
InChIKey: GPXYCFQNEZDPGQ-UHFFFAOYSA-N
Target: Retinol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09455
Assay: Binding affinity to CRBP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.52, ALogP 4.93, HBA 5, HBD 0, PSA 42.16, QED 0.62
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2Cl)cc1)C(N)=O)C(C)(C)C
InChIKey: HTQMTTJXFRNZNS-OUJCMCIWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 543.06, ALogP 2.03, HBA 5, HBD 4, PSA 141.83, QED 0.4
Compound (SMILES): CN(C)CCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: HVUYZFTVTGHKMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 395.51, ALogP 5.65, HBA 3, HBD 2, PSA 52.64, QED 0.37
Compound (SMILES): Cn1c(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)nc2ccccc21
InChIKey: RBZZBCNIQBLEAZ-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.15, ALogP 5.27, HBA 6, HBD 5, PSA 140.58, QED 0.06
Compound (SMILES): CC(=C(c1ccccc1)c1ccc(NCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIKey: MHGUHPFAWOSMAQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 514.63, ALogP 7.39, HBA 4, HBD 2, PSA 71.33, QED 0.09
Compound (SMILES): Cn1c(C2CCCCC2)nc2c(Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c21
InChIKey: QPHSZNLRKICWFL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 425.36, ALogP 7.22, HBA 4, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cscn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: PZYCNXWYXJZUFJ-NGSHPTGOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 549.65, ALogP 1.03, HBA 7, HBD 4, PSA 154.72, QED 0.3
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#CC4CC4)c3c2)c1
InChIKey: UMQZZYHFQPGWMW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.45, ALogP 4.37, HBA 3, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): C#CCCC1(CCN2CCCc3ccc(NS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc32)N=N1
InChIKey: KRSWIPDKMZRUEQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS primed human differentiated THP-M cells derived PMA induced THP-1 cells assessed as inhibition of IL-1 beta level preincubated with compound for 24 hrs followed by LPS stimulation for 3 hrs and further incubated with ATP for 1 hr by ELISA method
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.63, ALogP 5.87, HBA 5, HBD 1, PSA 74.13, QED 0.39
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)NCc1ccccc1
InChIKey: KMIRIWMQABSUPL-FQEVSTJZSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 439.95, ALogP 3.17, HBA 3, HBD 5, PSA 109.87, QED 0.14
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2CC(C)(C)c3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1
InChIKey: MNTFLXHVZMPHBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.58, ALogP 4.92, HBA 7, HBD 0, PSA 81.73, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(S(C)(=O)=O)cc5)c4c3)cc2)CC1
InChIKey: KKWAEHVIAXNHQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 186.55 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.56, ALogP 3.45, HBA 6, HBD 1, PSA 82.19, QED 0.52
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1C[C@@H](OC)C[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: CJUBKSVELKPOKT-AVUDPRQSSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 674.67, ALogP 4.7, HBA 8, HBD 3, PSA 157.33, QED 0.3
Compound (SMILES): CCc1ccc(Sc2nc3ccccc3n2CCO)cc1
InChIKey: FTKZEKVQOORDKF-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.41, ALogP 3.74, HBA 4, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: GCERXORKUGXQMV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 570.51, ALogP 5.35, HBA 7, HBD 2, PSA 122.79, QED 0.28
Compound (SMILES): CCNc1cc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: QPKUGTVSJRIBAR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 115.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 548.65, ALogP 4.97, HBA 5, HBD 5, PSA 145.76, QED 0.19
Compound (SMILES): O=C(NO)c1cc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: BWHLCGVVTKWFAA-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.64, ALogP 4.07, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): O=C(CN1C(=O)CSC1=O)c1cc2ccccc2oc1=O
InChIKey: OSCDGOJFJUPTSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.3, ALogP 1.67, HBA 6, HBD 0, PSA 84.66, QED 0.63
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccncn2)n1)c1nccs1
InChIKey: AJBIKAGCQPHONM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 11.28 nM (pChEMBL 7.949999809265137)
Descriptors: MW 445.51, ALogP 2.46, HBA 11, HBD 2, PSA 117.77, QED 0.46
Compound (SMILES): COc1cc2ccn(-c3cccc(-c4nncn4C(C)C)n3)c(=O)c2cc1-n1cnc(C2CC2)c1
InChIKey: KHJZZWNGHCFRCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 467.53, ALogP 4.3, HBA 9, HBD 0, PSA 92.65, QED 0.37
Compound (SMILES): COc1ccc2[nH]c(=O)cc(C(=O)N[C@H]3CCC[C@H]3Nc3c(C(=O)N4CCN(C)CC4)cc(C4CC4)cc3[N+](=O)[O-])c2c1
InChIKey: FVDPFHVOCAZQGP-FTJBHMTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 588.67, ALogP 3.47, HBA 8, HBD 3, PSA 149.91, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: UNVKVCJYTQIHSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 737.27, ALogP 9.69, HBA 9, HBD 2, PSA 95.99, QED 0.09
Compound (SMILES): Cc1ccc2c([C@H](N)C(=O)N3CCC4(CC3)CCN4Cc3c[nH]c4ccc(Cl)cc34)c[nH]c2c1
InChIKey: BOODOGXFXISNRQ-VWLOTQADSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 476.02, ALogP 4.88, HBA 3, HBD 3, PSA 81.15, QED 0.39
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: XVPVXVGLVUGXIU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 520.6, ALogP 3.12, HBA 11, HBD 1, PSA 109.89, QED 0.32
Compound (SMILES): CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: ONVKLPZAABEJOY-KAHCWPQKSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.66, ALogP 2.19, HBA 7, HBD 3, PSA 143.44, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: HYPQZQMSEFAWAU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 873.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 519.61, ALogP 4.19, HBA 7, HBD 2, PSA 122.79, QED 0.35
Compound (SMILES): COc1ccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)nc1
InChIKey: QDOJFNDVBHRMMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 474.55, ALogP 3.08, HBA 11, HBD 2, PSA 114.11, QED 0.42
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1-c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)o1
InChIKey: LCKIDHAMUPZCKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 47980 nM (pChEMBL 4.320000171661377)
Descriptors: MW 442.48, ALogP 5.67, HBA 3, HBD 1, PSA 45.48, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: YAVVVIKOYIGEEX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 274.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 608.57, ALogP 8.41, HBA 6, HBD 1, PSA 80.73, QED 0.21
Compound (SMILES): N[C@H](CNS(=O)(=O)c1cccc(F)c1)c1ccccc1
InChIKey: IUYDDKACDVJNLC-CQSZACIVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.35, ALogP 1.8, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CC1
InChIKey: FOXMBDRYPLVXCY-LWSSLDFYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 492.58, ALogP 0.74, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCC(CN4CCC(C(=O)N5CCC(c6cc7c(N[C@H](C)c8cc(N)cc(C(F)(F)F)c8)ncnc7n(C)c6=O)CC5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIKey: LNUGXGVVGGVKRL-WJOKGBTCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin) mediated KRAS activation by HTRF method
Measurement: IC50 = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 969.12, ALogP 7.09, HBA 12, HBD 3, PSA 188.33, QED 0.14
Compound (SMILES): Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5C[C@@H](N)C6)cnc34)ccc2n1
InChIKey: XRNTZAQBJAFMBB-CLLJXQQHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.91, ALogP 3.62, HBA 6, HBD 2, PSA 88.65, QED 0.53
Compound (SMILES): Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cn2ncccc2n1
InChIKey: RPXRXGYRGBQLGS-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant DDR1 (unknown origin) expressed in Escherichia coli BL21 by DiscoverX KINOMEscan assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.39, ALogP 5.34, HBA 6, HBD 1, PSA 68.25, QED 0.38
Compound (SMILES): Cc1c(Nc2cc(Cc3cccc(F)c3)ccn2)cccc1C(=O)NCCO
InChIKey: YHFXHAHFQKJHEW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 379.44, ALogP 3.59, HBA 4, HBD 3, PSA 74.25, QED 0.59
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cc(C#N)ccn2)n1)c1nccs1
InChIKey: XNIVWRCJLLKLSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 469.53, ALogP 2.94, HBA 11, HBD 2, PSA 128.67, QED 0.43
Compound (SMILES): O=C(NC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O)c1c[nH]nn1
InChIKey: LFOMVPSUFXNQKT-MKCWBWRRSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.42, ALogP -3.95, HBA 11, HBD 7, PSA 269.62, QED 0.15
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)C1=O)NCC(F)(F)F
InChIKey: HLORIUQAGCRNIE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant DDR1 (unknown origin) expressed in Escherichia coli BL21 by DiscoverX KINOMEscan assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.5, ALogP 1.92, HBA 6, HBD 2, PSA 114.53, QED 0.54
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)Nc3ccc(F)c(Cl)c3)c2)n1
InChIKey: VPPRZZPXOYOKDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 157.24 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.33, ALogP 5.38, HBA 7, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](CN(C)CCCO[C@H]4C[C@H](Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: VPXGVLREMMWXOO-LXKXFIAUSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 844.89, ALogP 5.83, HBA 12, HBD 3, PSA 177.09, QED 0.1
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@H](N2CCN(C(=O)c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
InChIKey: SAAOLRQYVVPXIV-OQGPVULJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 738.81, ALogP 3.71, HBA 10, HBD 2, PSA 125.45, QED 0.32
Compound (SMILES): Cc1cccc(-c2[nH]c(C34CCC(C(N)=O)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: JUHTXZGCTPDXRU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.51, ALogP 4.25, HBA 5, HBD 2, PSA 103.12, QED 0.64
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(CC(C)(C)O)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: AQRXBEVFEGHZFA-MHZLTWQESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 449.6, ALogP 4.36, HBA 6, HBD 2, PSA 82.62, QED 0.56
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(N)=O
InChIKey: PHJNXKSTZFMVPX-KAKIVWEBSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 727.77, ALogP -3.58, HBA 12, HBD 9, PSA 318.59, QED 0.03
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCNc3nc4cc(-c5ccccc5)ccc4o3)ccc12
InChIKey: FXDOKFCATXUFRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 6.57, HBA 6, HBD 1, PSA 77.5, QED 0.2
Compound (SMILES): CC(=O)N[C@H]1Cc2cn(nn2)CCCC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: DQKGGUJIFZQGEB-NDBXHCKUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 695.85, ALogP 0.77, HBA 11, HBD 7, PSA 238.97, QED 0.06
Compound (SMILES): C=C(C)C1CCCC[C@H]1c1c(O)cc(O)cc1CCCCC
InChIKey: IWFREANAYXUVPF-QRWMCTBCSA-N
Target: Retinol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09455
Assay: Binding affinity to human recombinant CRBP1 assessed as inhibition constant
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.46, ALogP 5.68, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CN1C(=O)/C(=C\c2ccc3[nH]cnc3c2)c2c(Br)cccc21
InChIKey: IIKYNJYLDFCMBI-XFFZJAGNSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.21, ALogP 3.84, HBA 2, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OCC(C)(C)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: RNCDOTHGSYLQCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 472.52, ALogP 4.84, HBA 7, HBD 1, PSA 86.86, QED 0.46
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CC(C)N(c3cccc(Cl)c3)C(C)C2)cc1[N+](=O)[O-]
InChIKey: XGOWXGYJVRMOMM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508, ALogP 3.66, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Cc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1
InChIKey: ZLNKYRIEGUKWNR-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 578.63, ALogP 6.89, HBA 3, HBD 1, PSA 35.58, QED 0.28
Compound (SMILES): Cn1nncc1C(=O)N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1
InChIKey: MNCCUOSYTCKXGS-MWOZDUBJSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 891.92, ALogP 3.4, HBA 15, HBD 7, PSA 272.6, QED 0.05
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1F
InChIKey: KOVMNYOKQJCSAR-QNEJGDQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 473.51, ALogP 6.12, HBA 8, HBD 0, PSA 91.08, QED 0.31
Compound (SMILES): COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cn2cc(C3CCOCC3)nc12
InChIKey: DWOPJMNALCIYIG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.39, ALogP 3.9, HBA 6, HBD 1, PSA 77.75, QED 0.69