lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)sc1C=O
InChIKey: VDWUISJUKGFLEU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.91, ALogP 3.69, HBA 5, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(C)cc5)cc4)[nH]c23)CC1
InChIKey: DSKIPVOCQKUPLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 99.9 nM (pChEMBL 7)
Descriptors: MW 481.56, ALogP 4.26, HBA 5, HBD 2, PSA 105.72, QED 0.42
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)c(C(=O)O)c2)c1=O
InChIKey: HHPODXPOWPNFMI-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: LWLUALSKWKJMSM-AWEZNQCLSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.32, ALogP 2.35, HBA 5, HBD 4, PSA 145.56, QED 0.38
Compound (SMILES): CCC(=O)N1CC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: VECRFBOZRPVPBI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 491.6, ALogP 2.4, HBA 9, HBD 1, PSA 95.83, QED 0.56
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(NC(C)=O)c2)n1
InChIKey: MNFVNIURAUGZTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 510, ALogP 4.25, HBA 8, HBD 3, PSA 111.72, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc3c(c2)[nH]c2ccc(C4CCNCC4)cc23)cc(C)n1
InChIKey: MEOZJENUDOYMMU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 in HEK-Blue hTLR7 cells assessed as reduction in gardiquimod-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.49, ALogP 5.47, HBA 2, HBD 2, PSA 40.71, QED 0.5
Compound (SMILES): N#Cc1cc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: SDUVMNSAFKVCEC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.69, ALogP 4.33, HBA 2, HBD 1, PSA 61.09, QED 0.78
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: OQMSOGTTYKWPQS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 632.87, ALogP 8.79, HBA 6, HBD 1, PSA 88.85, QED 0.08
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: ISZRWOBBNIOIMU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.49, ALogP 3.22, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6[nH]cnc56)CC4)C3=O)c(=O)oc2c1
InChIKey: PWKJUUIXKYSHRH-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 544.62, ALogP 2.75, HBA 9, HBD 2, PSA 140.56, QED 0.27
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(CCc2ccccc2)CC1)c1ccccc1
InChIKey: NOMNFELISZZOMI-ZEQRLZLVSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Activation of human TRPML1deltaNC-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 427.61, ALogP 3.14, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): CC(C)Cn1c(=O)c(-c2ccc(Cl)cc2)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: IWKOGJYABSALSF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.99, ALogP 4.92, HBA 7, HBD 1, PSA 93.95, QED 0.42
Compound (SMILES): O=C(NCc1ccc(CNc2ccc(F)cn2)cc1)c1ccc2nncn2c1
InChIKey: ACRAVEAEJPGIQL-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.4, ALogP 2.81, HBA 6, HBD 2, PSA 84.21, QED 0.54
Compound (SMILES): O=C(NCCN1CCCC1)Nc1ccc(Cl)cc1
InChIKey: NFBOMKBAXIDJLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 267.76, ALogP 2.56, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): C[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: RZXYTHACWAXVNW-DABREVLYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): Cc1cc2c(C3CCOCC3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: PYSGTFPWZDWYFN-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.54, ALogP 2.35, HBA 6, HBD 3, PSA 96.27, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3F)CC2)ccc1O
InChIKey: CERCFZRVVIDLPB-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.42, ALogP 2.9, HBA 4, HBD 1, PSA 53.01, QED 0.82
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(Nc1ncc(C)cc1C)c1ccc(=O)[nH]c1C2
InChIKey: DROCWMWZZWRCLT-ZWYCIRNOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as a substrate incubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 347.46, ALogP 4.16, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CCOC(=O)c1ccnc(-c2ccn(C(C)C)n2)c1
InChIKey: NLGKHKLDYYRTNK-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 2.7, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)c([C@@H](C)c2ccccc2)o1
InChIKey: RJWSVECGOZVJBV-LEBIPQMGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 368.43, ALogP 2.29, HBA 4, HBD 3, PSA 91.57, QED 0.76
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)NC3CN4CCC3CC4)s2)cc(NN2CCN(CCO)CC2)n1
InChIKey: HVBHTECACAVQDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type ABL1 (unknown origin) using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.63, ALogP 0.75, HBA 11, HBD 4, PSA 121.78, QED 0.42
Compound (SMILES): CCCN1C(=O)N(Cc2ccc(C(=O)NO)cc2)C(=O)C1CC(C)C
InChIKey: GJMXPQVQTIQBDW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 347.42, ALogP 2.39, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: QUBUREFIXVDKEB-GDLZYMKVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: MDM2-p53 Interaction Using a 96-Well Plate Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 μl per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20° C.) for 20 min with 190 μl aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4° C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20° C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20° C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminescence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sampleRLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]×100 or as the (RLU detected in the compound treated sample÷RLU of DMSO controls)×100. The IC50 was calculated using a plot of % MDM2 inhibition vs concentration and is the average of two or three independent experiments.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 544.45, ALogP 6.01, HBA 4, HBD 2, PSA 70, QED 0.36
Compound (SMILES): CC#C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCOC(N)=N1
InChIKey: MNKVSGDGUFQFGH-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 401.37, ALogP 2.13, HBA 7, HBD 2, PSA 111.72, QED 0.74
Compound (SMILES): COc1ccc(CNc2nc(N3CCNCC3)c3cc(OC)c(OCc4ccccc4)cc3n2)cc1
InChIKey: ARJRPJCLLCYOIQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after 24 hrs by secreted alkaline phosphatase reporter assay
Measurement: IC50 = 27760 nM (pChEMBL 4.559999942779541)
Descriptors: MW 485.59, ALogP 4.25, HBA 8, HBD 2, PSA 80.77, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)c1cccc2[nH]ccc12
InChIKey: UHWDMRGXAKOUEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.3, ALogP 3.1, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3C(C1)C2.Cl.Cl
InChIKey: RWWWNDYOEMUHKM-DTUJDRTGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 570.18, ALogP 7.02, HBA 4, HBD 4, PSA 95.83, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1cccc2c1CNCC2
InChIKey: COJZYXOMBGDNIO-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.66, ALogP 3.73, HBA 5, HBD 3, PSA 103.43, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(=O)c4c(O)cccc4o3)cc1)CC2
InChIKey: ZSRZDTZHVDGDDZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 500.55, ALogP 4.37, HBA 7, HBD 2, PSA 101.24, QED 0.39
Compound (SMILES): Cc1nc2ccc(NCc3ccccc3F)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LLNKMWFOKHHWFF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.88, ALogP 5.66, HBA 5, HBD 1, PSA 55.11, QED 0.41
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)c(F)c43)C[C@@H]21
InChIKey: BGZOPOSMXOHSIV-AUWDFWQESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3nncc(Nc4ccccc4)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: XUMOLAFNAXVXRJ-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)
Measurement: IC50 = 30.31 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.55, ALogP 5.24, HBA 7, HBD 2, PSA 106.1, QED 0.33
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)cc1
InChIKey: VBJAJPPDJXYGDA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 407.47, ALogP 4.56, HBA 5, HBD 0, PSA 61.14, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2cc(N3C[C@@H]4C[C@@H]4[C@@H]3Cc3ccccc3)[nH]c(=O)c2)CCO1
InChIKey: GCKKBGHFJIZIAB-LQJIQPLVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.48, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(-c2ccn(C)n2)nc1
InChIKey: LXBJPTSIZOODRS-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.66, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)COCCOCCOCCOCCOc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C(C)(C)C)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
InChIKey: BFYNUDSFURPMON-UONPKGOBSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1075.36
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccc(F)c(F)c3F)CC1)C2
InChIKey: YVYLZPNOEOZFLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 451.46, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CCCCC1=NC(C)(c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: RRFIJSWWTWPMAC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 overexpressed in CHO-K1 cells assessed as accumulation of inositol monophosphate measured after 90 mins by HTRF assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.57, ALogP 5.38, HBA 5, HBD 1, PSA 87.13, QED 0.38
Compound (SMILES): C=CCN(CC=C)Cc1c(C)nc2ccccc2c1O
InChIKey: PKMKEMIYJSQJSE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 3.42, HBA 3, HBD 1, PSA 36.36, QED 0.82
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: ORAHIDQZAXCVOG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.06, ALogP 5.26, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COCCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KNYPZXXDHPTCII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 568.49, ALogP 3.46, HBA 6, HBD 2, PSA 113.01, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: SYUFOLLUZULGAV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): Cc1cc(C)c2cc(S(N)(=O)=O)c(=O)oc2c1
InChIKey: MOMXKWCHBTUKSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2727 nM (pChEMBL 5.559999942779541)
Descriptors: MW 253.28, ALogP 1.06, HBA 4, HBD 1, PSA 90.37, QED 0.77
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(F)c3)ncnc12
InChIKey: KLIDFKYRDXZCOP-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.86, ALogP 3.38, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): CN1Cc2cc(C(=O)NO)ccc2CN1Cc1ccccc1
InChIKey: OINMEFINVKAQLB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 as substrate incubated for 5 hrs by Calmer endpoint assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 297.36, ALogP 2.17, HBA 4, HBD 2, PSA 55.81, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: RVUUCOAHJHAFBX-BIZBJDRMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1641.86
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3ccc(CN4CCCCC4)cc3)ccc12
InChIKey: KIGVUKMGQNPJON-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.6, ALogP 4.55, HBA 3, HBD 3, PSA 60.16, QED 0.54
Compound (SMILES): COc1ccc(-c2coc3cc(OCC(=O)N/C=C\c4ccc(O)cc4)ccc3c2=O)cc1
InChIKey: VAQNYFSLRWSRKL-SEYXRHQNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.46, ALogP 4.34, HBA 6, HBD 2, PSA 98, QED 0.44
Compound (SMILES): O=c1c(-c2cnn(CCC(F)(F)F)c2)c(C(F)(F)F)nc2ccc(F)cn12
InChIKey: DFYHFHCTGWRHSR-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectrometric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 394.25, ALogP 3.67, HBA 5, HBD 0, PSA 52.19, QED 0.64
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOc3cccc2c3)cc1OC
InChIKey: HANZAPZKUAFCGC-YGCWAPBFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 701.86, ALogP 7.45, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N
InChIKey: SHMQUXZNVFUULN-INIZCTEOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 445.48, ALogP 1.86, HBA 7, HBD 3, PSA 149.23, QED 0.39
Compound (SMILES): O=C(Nc1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12)c1ccccc1
InChIKey: HNOVSELXQVAOAN-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.4, ALogP 3.06, HBA 7, HBD 2, PSA 93.44, QED 0.53
Compound (SMILES): CC(C)c1ccc(CN(C)C(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: JBROCKJUEHSPLK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 452.6, ALogP 4.93, HBA 4, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Oc3nc4ccccc4n4cnnc34)c2)c1
InChIKey: GCRRSNITAVTSEV-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.92, ALogP 4.53, HBA 8, HBD 1, PSA 107.71, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIKey: MTWAPISEFIYRNW-ODVYZXGQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 19240 nM (pChEMBL 4.71999979019165)
Descriptors: MW 500.6, ALogP 4.6, HBA 5, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): O=C1C(Cc2ccccc2Cl)C(c2ccccc2)=NN1c1ccccc1
InChIKey: VAPDNYAOSOSHEY-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 360.84, ALogP 4.95, HBA 2, HBD 0, PSA 32.67, QED 0.65
Compound (SMILES): CC12CC3CC(C1)CC(NC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIKey: CJTQZZNWYVVBOU-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.39, ALogP 4.79, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccc(C)cc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: QJBRCNUSZSJCCV-OXVFOGPNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS/MS analysis
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 594.78, ALogP 4.86, HBA 10, HBD 2, PSA 137.4, QED 0.27
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)cc1
InChIKey: CNONOFMPWKREIC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(C2CCNCC2)c1)OCCCCCCCCCCCCCC.Cl
InChIKey: MPZPZTBAZGHIJI-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 671.11, ALogP 11.69, HBA 4, HBD 2, PSA 59.59, QED 0.07
Compound (SMILES): COc1cc2c(NCc3ccc([C@H]4CC[C@H](C(=O)NO)CC4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: IBCHEQZFJVVVFL-QVYRIUEQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 612.77, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccncc4)c3)CC2)c(=O)[nH]c1=O
InChIKey: BAYDERZHNBKOHD-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 2.87, HBA 6, HBD 1, PSA 80.22, QED 0.72
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(F)ccc2F)nc1NC1CCCC1
InChIKey: CGCYACANDHXNLI-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Binding affinity to recombinant N-terminal His-tagged CASK (1 to 337 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.54, ALogP 3.46, HBA 6, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): COCCOc1cnc2ccc(N(CCNC(C)C)c3cc(OC)cc(OC)c3)cn2c1=O
InChIKey: YOAFPVWFMQTDJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 456.54, ALogP 2.87, HBA 9, HBD 1, PSA 86.56, QED 0.42
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc3c(c2)OCCO3)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: RJIMVNOPGVFWSF-NDEPHWFRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 537.57, ALogP 4.25, HBA 6, HBD 3, PSA 128.98, QED 0.29
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)s1
InChIKey: QFUODDQEGUEMEC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.6, ALogP 3.37, HBA 10, HBD 2, PSA 87.67, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1
InChIKey: GMLYLTQSDHMTTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 535.51, ALogP 4.26, HBA 8, HBD 2, PSA 124.32, QED 0.36
Compound (SMILES): CC(C)n1nc(C(=O)Nc2ccc(Oc3ccncc3-c3cnn(C)c3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: BQQQUORQYAVTLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 178.6 nM (pChEMBL 6.75)
Descriptors: MW 541.54, ALogP 3.95, HBA 10, HBD 1, PSA 125.93, QED 0.33
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: HLDOMWMJDOPTEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.34, ALogP 1.8, HBA 4, HBD 2, PSA 100.54, QED 0.87
Compound (SMILES): Cc1c(Br)cn(Cc2ccccc2F)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: CLBBWFSFMOBNAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Positive allosteric modulator activity at human CB2R expressed in CHO-K1 cells assessed as potentiation of CP55940-stimulated inhibition of forskolin-induced cAMP accumulation measured after 90 mins by HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.34, ALogP 5.02, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3noc(=O)[nH]3)cc(=O)n(C3CC3)c12
InChIKey: FNALLTQTCRIXSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.49, ALogP 2.37, HBA 7, HBD 2, PSA 110.15, QED 0.63
Compound (SMILES): CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OC[Si](C)(C)C5(C(F)(F)F)CC5)n4)nc3N1C2
InChIKey: FGMLEPLOPUAWCF-FQEVSTJZSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR in primary human epithelial enteroid cells assessed as chloride transport in presence of forskolin by measuring membrane potential incubated for 18 to 24 hrs by FLIPR Tetra based dye assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 677.83
Compound (SMILES): Cn1c(Cl)cnc1CN(CC1CCCCC1)c1ccc2sncc2c1
InChIKey: FGJMJAMGODCLRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 374.94, ALogP 5.27, HBA 5, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H](C(C)C)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: SFDXDKLEDUMXIC-DGIOHOOTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 605.96, ALogP 6.7, HBA 3, HBD 3, PSA 72.69, QED 0.26
Compound (SMILES): NS(=O)(=O)N1CCC2(CC1)C(c1cccc(-c3cccc(C(F)(F)F)c3)c1)C2(F)F
InChIKey: LKYSXKWSOTUOKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human nAChRalpha7 expressed in HEK cells co-expressing RIC3 assessed as effect on acetylcholine-evoked current by patch clamp electrophysiological assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 446.44, ALogP 4.39, HBA 2, HBD 1, PSA 63.4, QED 0.71
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(C#N)cc4)C3)ccc21
InChIKey: KQHBOKVREHRZHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.44, ALogP 3.27, HBA 4, HBD 1, PSA 70.29, QED 0.75
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(N[C@H]3CC[C@H](C(=O)NO)CC3)c2cc1OC
InChIKey: CKAUZVWYKGPLFK-SHTZXODSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 425.49, ALogP 4.3, HBA 7, HBD 3, PSA 105.85, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(CCN(CC)CCC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: UEBQDOSVUFYUIM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 622.6, ALogP 8.07, HBA 7, HBD 2, PSA 88.61, QED 0.15
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)cc2F)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: GODPMYJCBOFHPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 432.49, ALogP 5.39, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): COC[C@@H](F)CNC(=O)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: LQGMPAUHWCTYPZ-NRFANRHFSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.52, ALogP 4.83, HBA 5, HBD 1, PSA 67.6, QED 0.41
Compound (SMILES): O=S1(=O)NCCOc2ccccc21
InChIKey: OMLZQCAXQZDRQH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 2300000 nM (pChEMBL 2.640000104904175)
Descriptors: MW 199.23, ALogP 0.36, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CC(C)(CNC(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: HYLFEFRLVKVJQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.8, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)o1)CC2
InChIKey: ZCQIPWHHPOQBCP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 447.41, ALogP 5.06, HBA 5, HBD 0, PSA 61.14, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N)cc3)c3ccccc23)cc1
InChIKey: DFIZGWXPFCOCFG-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant N-terminal His6-tagged human KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence anisotropy assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 597.68, ALogP 1.79, HBA 8, HBD 3, PSA 196.19, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(Cl)cc2)cc1
InChIKey: FLJTYTXOSVYZSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.83, ALogP 1.72, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cccc5c4OCO5)n3)cc2oc1=O
InChIKey: FSYCNCQFHMRRPQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 486.48, ALogP 3.76, HBA 10, HBD 1, PSA 116.02, QED 0.33
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(c1ccccc1)C(C)C
InChIKey: GFABJVBAIQBMNP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.57, ALogP 3.02, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(CCc2ccnc3ccccc23)CC1
InChIKey: HCRKVRXOWYLHBD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 393.92, ALogP 5.76, HBA 2, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): CNC(=O)c1oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc2c1C
InChIKey: VRTLBVGBRQOPOF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.8, ALogP 3.84, HBA 6, HBD 2, PSA 92.94, QED 0.53
Compound (SMILES): CC(C)C(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)c1ccccc1
InChIKey: YTDFWAYEEMPRHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 360.44, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNCc1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CCC(C)(C(=O)O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: DDRKBBAYWNZHJJ-QFRXKQBOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1157.38
Compound (SMILES): Cc1cccc2c(-c3ccc4cccc(Cl)c4n3)c[nH]c12
InChIKey: AWYZSDOJGXLBJA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.77, ALogP 5.34, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)CC1
InChIKey: LJBPJECYFQWDEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 483.53, ALogP 3.57, HBA 6, HBD 2, PSA 114.95, QED 0.41