lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(N(C2CCCC2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1O
InChIKey: QUGKRZYOHBNPAU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 5244 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.52, ALogP 4.9, HBA 4, HBD 2, PSA 94.91, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: NRUWIFGSWLNHJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.46, ALogP 3.6, HBA 4, HBD 1, PSA 92.83, QED 0.67
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: BRQAUVNHEXRFHO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.62, ALogP 4.2, HBA 8, HBD 0, PSA 152.55, QED 0.33
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCC(O)CC1
InChIKey: WYEAPLZEOARDSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 443.51, ALogP 2.77, HBA 9, HBD 3, PSA 122.19, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(N)nc3)cnc2Cl)cc1
InChIKey: GWDXCKRVXHGWQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 374.85, ALogP 3.49, HBA 5, HBD 2, PSA 97.97, QED 0.68
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CC(O)(CCCc1ccccc1)c1cc(C(=O)N2Cc3ccc(F)cc3C2)ccc1O
InChIKey: CRJBRLBNXARYEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.5, ALogP 4.92, HBA 3, HBD 2, PSA 60.77, QED 0.6
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCC3(c4cccc(Cl)c4)CC3)n2)cc(N2CCCC2=O)c1
InChIKey: KDQLFQWNFSVHNG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 478.98, ALogP 4.27, HBA 7, HBD 2, PSA 106.26, QED 0.5
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1
InChIKey: BSAOWQDRMYYMDT-QGMBQPNBSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using (FAM)-labeled fluorescent peptide-RHKK(Ac)LM by electrophoretic mobility shift assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.43, ALogP 1.83, HBA 7, HBD 2, PSA 106.61, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H](Cc2c[nH]c3ccccc23)NC12C(=O)Nc1ccccc12
InChIKey: RNECQBIPECTYJA-ZKYHXBHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 614.66, ALogP 5.66, HBA 7, HBD 3, PSA 135.59, QED 0.17
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@@H]2C[C@H]3CN(C(=O)c3ccc4ccccc4c3)C2)c1
InChIKey: GHTLFIBIXBWORE-YKSBVNFPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteosome beta5c subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 503.56, ALogP 4.78, HBA 5, HBD 2, PSA 107.23, QED 0.42
Compound (SMILES): Cc1noc2c1-c1ccc(=O)n(C)c1C(c1ccc(Cl)cc1)=NC2
InChIKey: LBZZXONGPUXRAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 339.78, ALogP 3.35, HBA 5, HBD 0, PSA 60.39, QED 0.68
Compound (SMILES): COC1O[C@H](Cn2ccc(=O)n(C[C@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: PNKGNAZAHIKQSR-HEQCZZEQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1005.17
Compound (SMILES): OC[C@H]1O[C@H](Oc2cc(O)cc(CCc3ccc(O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XDIXPTUQXZNANI-OBKDMQGPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 5 mins
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.4, ALogP -0.23, HBA 9, HBD 7, PSA 160.07, QED 0.34
Compound (SMILES): CCCCNc1cc2ccccc2nc1N
InChIKey: HRRMCQJBCBGRCP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 215.3, ALogP 3.03, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): N#Cc1ccc2ncnc(NCCc3ccc4ccccc4c3)c2c1
InChIKey: GNPMQXLITTWHDA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-IRStide as substrate by radiometric assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 324.39, ALogP 4.31, HBA 4, HBD 1, PSA 61.6, QED 0.61
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@H]([C@H]3CCNC3)O2)cc1
InChIKey: ZNHLSEAWMMUMJY-WMQCIHAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.45, ALogP 3.14, HBA 4, HBD 1, PSA 36.86, QED 0.89
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCF
InChIKey: REMSFRLFDPBHAC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.46, ALogP 2.28, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XZCZVUKTNGBHOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: XWEGYEWIWVWQNQ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.32, ALogP 3.78, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): CCSc1nnc(NC(=O)c2snnc2CC)s1
InChIKey: OASHFWZGXQKNBM-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 301.42, ALogP 2.32, HBA 8, HBD 1, PSA 80.66, QED 0.67
Compound (SMILES): Cc1coc2ccc(-c3cc(N[C@@H](c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12
InChIKey: FRMBZXPQJOYLID-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) incubated for 90 mins by ADP-Glo luminescent assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 450.51, ALogP 4.41, HBA 9, HBD 1, PSA 99.48, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3OC)cc2)nc2cnccc12)C(N)=O
InChIKey: BKGMBRCBFNCTSH-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 437.5, ALogP 4.52, HBA 6, HBD 2, PSA 113.92, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccc21
InChIKey: WUSXPLYESFHLLY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 502.49, ALogP 5.01, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): COC1C[C@@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIKey: DGFODDFZJTVDBE-UZSCSNNJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): CCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: PEGWMMBJGBADMK-LFGUMHRUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.51, ALogP 4.41, HBA 4, HBD 0, PSA 60.44, QED 0.69
Compound (SMILES): CS(=O)(=O)NCC1(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)nc4)C3=O)cc2)CCCC1
InChIKey: QBTIVMCQPYSRAJ-HXUWFJFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 1.7 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 553.61, ALogP 3.78, HBA 5, HBD 3, PSA 120.5, QED 0.48
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(Cl)ccc4n3)o2)cc1
InChIKey: BITXTSFDCTVZRN-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 44020 nM (pChEMBL 4.360000133514404)
Descriptors: MW 405.88, ALogP 6.86, HBA 3, HBD 1, PSA 63.33, QED 0.38
Compound (SMILES): Cc1ccc(F)cc1-c1c(C)c(O)c(O)c(C=O)c1COCc1ccccc1
InChIKey: QSMWPMNMOBOZQY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.42, ALogP 5.05, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CN(C)C1CCN(S(=O)(=O)c2ccc(C(=O)NCC(=O)O)cc2)CC1
InChIKey: UVRPVNZNWUSEDO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.44, ALogP 0.22, HBA 5, HBD 2, PSA 107.02, QED 0.74
Compound (SMILES): CC1CS(=N)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: OZSIXGYRVPWENG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 529.45, ALogP 6.28, HBA 8, HBD 2, PSA 126.05, QED 0.3
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)[C@H](O)CC(C)(C)C)[C@@H](C)C3)nc12
InChIKey: DBPOZTWIDOKOKH-MHECFPHRSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Inhibition of PAR2 expressed in human HT-29 cells incubated for 30 mins by FLIPR Tetra system method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 509.63, ALogP 4.13, HBA 6, HBD 1, PSA 91.04, QED 0.56
Compound (SMILES): Cc1nc2ccc(F)cc2n1-c1cnnc(Nc2ccc(OC(F)F)cc2)n1
InChIKey: HQLWICSGMLSLCT-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 386.34, ALogP 4, HBA 7, HBD 1, PSA 77.75, QED 0.56
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: MMUOGZOUFNQXMP-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 945.66, ALogP 13.28, HBA 5, HBD 2, PSA 76.92, QED 0.05
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCN(C(=O)C4CCCC4)CC2)O3)cc1
InChIKey: HZANJGPFNOSZRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 568.78, ALogP 5.71, HBA 5, HBD 1, PSA 87.15, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1ccccn1
InChIKey: YLZYPGBNYJYXCP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.33, ALogP 1.64, HBA 7, HBD 2, PSA 98.84, QED 0.74
Compound (SMILES): CCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HGQQFDBEEZYZIH-OBBFMWSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 933.21, ALogP 7.34, HBA 6, HBD 4, PSA 157.02, QED 0.06
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCNCc1cccc(C(=O)OC)c1
InChIKey: FFKKUGWLZOSBPF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.57, ALogP 4.48, HBA 7, HBD 2, PSA 95.06, QED 0.28
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(CO)n1
InChIKey: CUVBDUXHVFQQJZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant Wee1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 472.55, ALogP 2.15, HBA 10, HBD 2, PSA 104.34, QED 0.39
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccn(C)n3)n[nH]2)C1
InChIKey: HYMBOLGWLKYHJT-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 332.41, ALogP 2.66, HBA 6, HBD 3, PSA 96.86, QED 0.78
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C#N)cc2)n1
InChIKey: MPXQFXRIZZVVKS-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as effect on intracellular 2-HG level incubated for 48 hrs by LC/MS/MS analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 351.41, ALogP 3.5, HBA 6, HBD 1, PSA 91.14, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: RBLTWUZIFRZOSV-SQWMWQRLSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-CoV S binding to human recombinant ACE2 expressed in Escherichia coli BL21(DE3) incubated for 2 hrs by ELISA method
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1315.51
Compound (SMILES): CC(C)(C)c1coc(CSc2cnc(NC(=O)C3CCNCC3)s2)n1
InChIKey: OCBFHTQGXPIABP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CCCCCCCCn1cc(C(N)(CO)CO)nn1
InChIKey: UIIHYZWCYUJUSP-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of aSMase (unknown origin)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 270.38, ALogP 0.78, HBA 6, HBD 3, PSA 97.19, QED 0.55
Compound (SMILES): NC(=O)c1ccc(NCc2ccccc2)nc1
InChIKey: JLARFNBDECTDMW-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 227.27, ALogP 1.79, HBA 3, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: WAPNEPVZJQRSAM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate by methylene blue dye based spectrometric method
Measurement: IC50 = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 330.37, ALogP 1.49, HBA 4, HBD 3, PSA 103.95, QED 0.63
Compound (SMILES): C[C@@H]1CCC/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIKey: SQDQKWGNEXFXDZ-AYYIZTPMSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human recombinant coagulation factor XIIIa incubated for 55 mins by fluorometric assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): O=C1NCCCc2c1cnn2-c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)c1
InChIKey: GMGOYDQHWUFFJF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.37, ALogP 3.69, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): CO/N=C1\CN(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccc(F)cc21
InChIKey: RGFBVLNUGRMTNN-UULUQNPASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.37, ALogP 2.71, HBA 5, HBD 2, PSA 74.16, QED 0.49
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: DQPLHADFEYGYQT-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 515.58, ALogP 4.92, HBA 7, HBD 3, PSA 80.33, QED 0.33
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(Cl)c(C)c3)n2)cc(N2CCCC2=O)c1
InChIKey: FJNCAGRDHZRRAT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.97, ALogP 4.08, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): Oc1cc(Cl)c(C2CC2)c(-c2ncc3c(N4CC5CCC4CN5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
InChIKey: UIVPVMFQHOTOOG-KBGXGACLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 583.08, ALogP 4.96, HBA 8, HBD 2, PSA 86.64, QED 0.42
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c(C)c1
InChIKey: FEWPCIOEDOXXRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 490.42, ALogP 3.47, HBA 4, HBD 1, PSA 78.84, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2C[C@@H](CN3CCN(C)CC3)C2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: DSUHCRCPYFLDMP-GRGXKFILSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.61, ALogP 3.8, HBA 7, HBD 2, PSA 86.28, QED 0.54
Compound (SMILES): CCN1C(=O)[C@@H]2CCCN2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: DBRGDPVYCIASAT-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.42, ALogP 2.35, HBA 4, HBD 1, PSA 65.54, QED 0.92
Compound (SMILES): COc1ccc(CCNc2cc(Oc3cccc(NC(=O)CCl)c3)ncn2)cc1OC
InChIKey: CNFRUXZFUQRBGL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.9, ALogP 4.12, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)c1
InChIKey: MKBDOZRZQWGKDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.43, ALogP 4.13, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): C#Cc1cc(Nc2ccccc2C(=O)O)cc(C(F)(F)F)c1
InChIKey: ADYZEYUMYXAEPW-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 305.25, ALogP 4.13, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccs2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Cl)cc1
InChIKey: NCLGGXJAJLQACH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 609.07, ALogP 5.6, HBA 9, HBD 2, PSA 142.61, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)NCC(=O)N2
InChIKey: DCIXOMUQOQJEHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 233.29, ALogP -1.54, HBA 4, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): COCOC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: YFEAKLGYPVTOND-VMRCMBGLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4395.42 nM (pChEMBL 5.360000133514404)
Descriptors: MW 346.47, ALogP 4.04, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC1=O
InChIKey: GMDALWWVMSNMKB-JREFTJHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 2141 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1017.25
Compound (SMILES): CC(C)c1cc(C(=O)NCC(c2ccccc2Cl)N2CCOCC2)[nH]n1
InChIKey: YPOZVBBSPPQEEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin ) by Alphascreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.89, ALogP 2.99, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): Cc1cccc(C(=O)N2Cc3ccc(N4C(=O)c5ccccc5C4=O)cc3CC2=O)c1
InChIKey: ABXOSVSNRQUCLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 25.48 nM (pChEMBL 7.590000152587891)
Descriptors: MW 410.43, ALogP 3.52, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): CC(C)C(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: QRIQDHGRTIIRNI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 325.41, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.91
Compound (SMILES): CCCCNc1ccc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1C(C)(C)C
InChIKey: ALFPWDIULHLHJE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.6, ALogP 5.35, HBA 7, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): CCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1-c1ccccc1
InChIKey: DQKSDXWRASQZQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to wild type human CB2R expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 405.59, ALogP 5.75, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccc(Br)cc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: ZNKKGRMRTKXYDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 3754 nM (pChEMBL 5.429999828338623)
Descriptors: MW 549.47, ALogP 6.66, HBA 7, HBD 1, PSA 68.74, QED 0.26
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(Nc3ccc(Cl)cc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: KGHISHQLXRFNMU-WUKNDPDISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 454.96, ALogP 7.26, HBA 3, HBD 2, PSA 54.26, QED 0.3
Compound (SMILES): CC(C)CCn1sc2ccc(Br)cc2c1=O
InChIKey: VIZJCCSHWQPAPU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 300.22, ALogP 3.87, HBA 3, HBD 0, PSA 22, QED 0.84
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccncc2)n1
InChIKey: ROKSJUNBGLFTGV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.42, ALogP 4.67, HBA 7, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: VLCXJLKMJMKPJC-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): C[C@H]1CCN1c1cc2ncc(C(=O)N[C@H]3CCNC3=O)cc2cn1
InChIKey: CPDHWRWFBRUHPX-GWCFXTLKSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.37, ALogP 0.85, HBA 5, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1Cl
InChIKey: LLSKBJFTOLREPU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.82, ALogP 4.53, HBA 6, HBD 1, PSA 64.86, QED 0.58
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: FCORXOBTLFNQOU-HEVIKAOCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 639.8, ALogP 3.83, HBA 8, HBD 2, PSA 118.37, QED 0.29
Compound (SMILES): COc1ccccc1NCC1CCN(Cc2ccccc2)CC1
InChIKey: KUZVHUCPWIDIGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.44, ALogP 4.02, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIKey: KPWWFNXRLAAREN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Bromodomain Inhibition Assay: To measure activity of bromodomain inhibitors, a His-epitope tagged BRD4 BD149-170 is purchased from BPS Bioscience. BRD4 binding and inhibition is assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (H4K5/8/12/16; AnaSpec #64989-025) with the target using the AlphaLISA technology (Perkin-Elmer). Specifically, in a 384 well OptiPlate, BRD4(BD1) (200 nM final) is pre-incubated with either DMSO (final 1.0% DMSO) or a compound dilution series in DMSO. All reagents are diluted in assay buffer containing 50 mM HEPES (pH 7.4), 100 mM NaCl, 0.1% (w/v) BSA, and 0.05% (w/v) CHAPS. After a 30 minute incubation at rt, H4 peptide is added (200 nM final) and the reaction is incubated an additional 30 minutes at rt. Alpha streptavidin donor beads and AlphaLISA nickel chelate acceptor beads are then added to a final concentration of 10 μg/mL each. After one hour, equilibration plates are read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.45, ALogP 4.14, HBA 6, HBD 0, PSA 58.28, QED 0.6
Compound (SMILES): Nc1cccc(F)c1CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)n[nH]1
InChIKey: GASMZUDGPKMAEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.47, ALogP 3.01, HBA 5, HBD 2, PSA 109.15, QED 0.51
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1cccc(F)c1
InChIKey: SCVRJDWFWAPYGV-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 30 secs by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 307.28, ALogP 1.22, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): COc1cccc(S(=O)(=O)/N=C(\N)NCc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: XLYCFNPVWBPQOP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 530.44, ALogP 4.65, HBA 5, HBD 2, PSA 111.6, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2ccc3ccccc3c2)c2ccccc2)cc1
InChIKey: VKUKPEYLIALRQI-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.47, ALogP 4.07, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)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(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
InChIKey: ZVNGXPSMRIIDMB-GXFPDHQKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) expressed in Escherichia coli Rosetta 2 strain using H3K4me1 (1 to 21 residues) as substrate by Amplex Red reagent based fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1288.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCOCC5)cn4c3Nc3ccc(Br)cc3)cc12
InChIKey: YNPPWAQKXUFDOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 504.39, ALogP 4.92, HBA 7, HBD 2, PSA 83.37, QED 0.36
Compound (SMILES): Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)cn1
InChIKey: PGFKHXBTHKHMAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 378.82, ALogP 3.32, HBA 5, HBD 2, PSA 97.97, QED 0.68
Compound (SMILES): N#Cc1nc2c(nc1N1CCC(F)(F)CC1)-c1ccccc1C2=O
InChIKey: AECQDHMORDWPQD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.31, ALogP 2.8, HBA 5, HBD 0, PSA 69.88, QED 0.69
Compound (SMILES): CC(=O)O[C@H]1C(NS(C)(=O)=O)O[C@H](Cn2c(=O)c3c(ncn3C)n(C)c2=O)[C@@H]1OCc1ccccc1
InChIKey: LFEIKGBWGSUFAC-AUSZYXGQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 521.55, ALogP -0.78, HBA 12, HBD 1, PSA 152.75, QED 0.38
Compound (SMILES): CCCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YTGDQWAFWFLJIG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.42, ALogP 3.58, HBA 4, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C2=C(c3c(O)ccc(CC=C(C)C)c3O)c3c(O)cc(C)cc3C2=O)c1O
InChIKey: ZEQJCGYKVUDWOK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human SOAT1 expressed in mouse AC29 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 646.74, ALogP 7.94, HBA 8, HBD 6, PSA 155.52, QED 0.08
Compound (SMILES): COC(=O)c1cn([C@@H]2CC[C@H](C(=O)N3CCC(F)(F)C3)C2)nn1
InChIKey: KHRCTIOCNKXXAP-VHSXEESVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by spectroscopic analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 328.32, ALogP 1.27, HBA 6, HBD 0, PSA 77.32, QED 0.78
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3F)ccc2F)C=C(CF)OC(N)=N1
InChIKey: SCHHRYPJQJNPPY-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 401.35, ALogP 2.9, HBA 6, HBD 2, PSA 113.39, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3ncc(S(=O)(=O)n4ccc5cnccc54)n3c2)cc1F
InChIKey: ZFEBBWKMCIDBBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.47, ALogP 3.09, HBA 7, HBD 1, PSA 98.36, QED 0.45
Compound (SMILES): CN1CCC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: SOMJBTLSGVNNKT-PHFAPCFBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from recombinant human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 30 mins by liquid scintillation analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.68, ALogP 5.11, HBA 4, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CC1Oc2ccc(-c3csc(NC(=O)C(Cl)(Cl)Cl)n3)cc2N(C)C1=O
InChIKey: KRGMAAXDHPLMGQ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.71, ALogP 3.86, HBA 5, HBD 1, PSA 71.53, QED 0.75
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(C(=O)OC)cc2)cc1
InChIKey: ROTULVFMUFEJIU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 638.68, ALogP 4.03, HBA 10, HBD 0, PSA 157.57, QED 0.26
Compound (SMILES): CCCCCOc1ccc(C(=O)c2cccc(Cn3ccnc3)c2)cc1
InChIKey: XTUXSJNSUCYHQN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.45, ALogP 4.73, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CC3CC(c4ccccc4)=NO3)c2c1
InChIKey: RDVVIYXRNCDEQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.44, ALogP 4.7, HBA 5, HBD 0, PSA 48.64, QED 0.52
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC2CCCC2)c1)C(=O)CN(C)C
InChIKey: MMVSNZZPOAEODW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 616.76, ALogP 4.2, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: FABRLCCWRCGASD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 362.31, ALogP 3.13, HBA 5, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccncc1
InChIKey: HYCLNJBVFZEQPD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.97, ALogP 4.45, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): c1cnc2ccc(Cn3nnc4ncc(-c5ccc6[nH]c7c(c6c5)CNCC7)nc43)cc2c1
InChIKey: VTXWRHUAVPPDJQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 432.49, ALogP 3.61, HBA 7, HBD 2, PSA 97.2, QED 0.44