lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1sc2cc(C)ccc2c1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: HHBVSVDPYAHDGS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.39, ALogP 4.73, HBA 3, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCOCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: PVHQWIDWRQKTQA-NPAXQWNBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 811.25, ALogP 2.5, HBA 13, HBD 3, PSA 212.51, QED 0.12
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cc[nH]c2)[nH]c2ccccc12
InChIKey: FIMSOHICNAFOJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 4.57, HBA 2, HBD 2, PSA 74.72, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C
InChIKey: VHFWKAPCXXLFJO-VEJDFCRYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to recombinant SARS-COV2 S-RBD incubated for 5 mins by microscale thermophoresis analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1752.94
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C3CC3)n2)c1
InChIKey: GWFHZSSTUDDEIF-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 379.49, ALogP 4.19, HBA 6, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): CCN1CCN(c2nc(NCc3ccc(OC)cc3)nc3c2ncn3CCCN2CCCC2)CC1
InChIKey: QELPYYWZCHIDGP-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 overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.65, ALogP 3.07, HBA 9, HBD 1, PSA 74.58, QED 0.48
Compound (SMILES): CNCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: MTSXSUVIZMYWTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.48, ALogP 1, HBA 10, HBD 2, PSA 104.46, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: FJSLNYNYGJRYEB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 593.84, ALogP 7.12, HBA 6, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCN(Cc4ccccc4)S3(=O)=O)n2)c1
InChIKey: IVIOUFGAVRASMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 8.36 nM (pChEMBL 8.079999923706055)
Descriptors: MW 561.69, ALogP 4, HBA 9, HBD 1, PSA 104.96, QED 0.29
Compound (SMILES): C=CC(=O)N1CCN(c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)CC1
InChIKey: MTNBWBAYMSGAQG-KWMCUTETSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.6, ALogP 5.36, HBA 3, HBD 1, PSA 42.58, QED 0.47
Compound (SMILES): Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1C
InChIKey: FVVQPHOBLCATRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 302.81, ALogP 4.32, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(O)c1cccc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: HHTSIWUTEYRKSI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.75, ALogP 2.76, HBA 6, HBD 2, PSA 109.73, QED 0.57
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](O)CC3)n2)cc1
InChIKey: LKMNVWCDUCOIDP-BJHJDKERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 395.39, ALogP 3.05, HBA 6, HBD 4, PSA 113.16, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Cc2nn(CC(=O)O)c(=O)c3ccccc23)c(OC)c1
InChIKey: KTDBAZQYKVPWAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as increase in calcium flux
Measurement: IC50 > 23300 nM (pChEMBL 4.632999897003174)
Descriptors: MW 397.39, ALogP 1.68, HBA 7, HBD 2, PSA 119.75, QED 0.62
Compound (SMILES): Cl.O=C(CCc1ccc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QIPXIYNGOIKTSJ-CHKFEDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 463.58, ALogP 2.4, HBA 5, HBD 4, PSA 97.82, QED 0.53
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1cccc(Cl)c1)CC2=O
InChIKey: SEJREJMGTQTIQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.82, ALogP 5.1, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)F
InChIKey: NGBWQVJCOYTGOR-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 384.42, ALogP 5.77, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cc3c(c[nH]c3nn2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: AJAPBRMDBKVVEM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.43, ALogP 2.86, HBA 8, HBD 1, PSA 121.31, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: BMQHKPFFILEZIU-CIPWDXRLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3642.33
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc([C@H]4CCCNC4)cc3C(F)(F)F)C2=O)c1
InChIKey: WXRYTHTVPALZRL-AEFFLSMTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 483.54, ALogP 4.81, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): COc1ccc(C2N=C(Nc3nc4ccc(F)cc4o3)NC(C)=C2C(=O)Nc2cc(C(=O)O)ccn2)c(Cl)c1
InChIKey: XUONSJTXSNHQQV-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 550.93, ALogP 4.75, HBA 9, HBD 4, PSA 150.97, QED 0.27
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)CN1CCCc1noc2cc(F)ccc12
InChIKey: HLGKXVMBSLHNKH-UWJYYQICSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 467.57, ALogP 4.49, HBA 5, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: JHYVNFSNNXSWDI-DZUOILHNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 720.83, ALogP -0.2, HBA 10, HBD 6, PSA 235.53, QED 0.19
Compound (SMILES): Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](COc2ccc3ccc(NC4CC4)nc3c2)O1
InChIKey: FVRYRJCXQJJQGW-QKNQBKEWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.48, ALogP 2.86, HBA 9, HBD 3, PSA 120.34, QED 0.43
Compound (SMILES): Nc1nc(N2CCOCC2)c2nc(Cc3ccccc3)ccc2n1
InChIKey: FSXYQYLOFUAXTG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 321.38, ALogP 2.03, HBA 6, HBD 1, PSA 77.16, QED 0.8
Compound (SMILES): CON(C)C(=O)Oc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: GPCNEUGIQMAJPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.41, ALogP 3.13, HBA 4, HBD 2, PSA 83.66, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ccc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: GHOMFFHRIOBIKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 478.52, ALogP 4, HBA 9, HBD 3, PSA 142.29, QED 0.31
Compound (SMILES): N#CCCN1CCC2CCN(c3ncnc4[nH]c5cc(Br)ccc5c34)C2C1
InChIKey: XUKJDSXJNFJCMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.33, ALogP 3.69, HBA 5, HBD 1, PSA 71.84, QED 0.69
Compound (SMILES): Cc1c(F)cccc1NC(=O)Nc1ccc2c(c1O)S(=O)(=O)CC=C2
InChIKey: HOMDQIYPTGGKMN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [I-125]-interleukin-8 against human recombinant CXCR2 expressed in CHO-K1 cells incubated for 60 mins by radio ligand binding assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.38, ALogP 3.28, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N2CCN(CC[C@H](NC(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)CC2)C(C)(C)C)cc1
InChIKey: DESJGFOSPPNXOH-XUXNHVGISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding affinity to DNA-tagged AKT2 (unknown origin) assessed as dissociation constant by q-PCR based competitive binding assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1121.89
Compound (SMILES): O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(C(F)(F)F)cn1
InChIKey: QCJSMMXETIBJPN-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 589.39, ALogP 4.08, HBA 8, HBD 6, PSA 194.86, QED 0.17
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)NC1=O
InChIKey: KQZFHDUZMBMCMO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.87, ALogP 5.65, HBA 6, HBD 4, PSA 117.27, QED 0.36
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: QNOXRJQVBSCEOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 531.08, ALogP 3.48, HBA 4, HBD 1, PSA 112.95, QED 0.48
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cc[nH]c6)CC5)cc4)CC3)c2c1
InChIKey: UPDFOAAQINHNAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 534.71, ALogP 5.56, HBA 5, HBD 2, PSA 82.16, QED 0.27
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)on2)cn1
InChIKey: WFYKNNJLPPHKKE-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 495.38, ALogP 5.83, HBA 6, HBD 1, PSA 85.84, QED 0.35
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: JGKIEOBSFJFDJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 457.49, ALogP 3.09, HBA 7, HBD 1, PSA 106.54, QED 0.34
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)c(N)c3o2)N1
InChIKey: QPSGQKPZSLFNCS-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.97, ALogP 3.95, HBA 9, HBD 4, PSA 135.39, QED 0.29
Compound (SMILES): O=C(NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2S(=O)(=O)c2cccc(F)c2)c1
InChIKey: USVZBJGUCQFZLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 594.61, ALogP 5.04, HBA 6, HBD 1, PSA 102.31, QED 0.29
Compound (SMILES): CCCN(CCC)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4N(C)C)c3)c2)c1
InChIKey: FXDKXRKNBMOYKT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.85, ALogP 6.7, HBA 7, HBD 3, PSA 103.01, QED 0.12
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(SCc2ncc[nH]2)nc1N
InChIKey: ZWGXHARBQIAHQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.38, ALogP 3.22, HBA 5, HBD 2, PSA 91.38, QED 0.72
Compound (SMILES): Cc1nc(Nc2cccc(N3CCOCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VLRSVMBPXWKSNE-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.69, ALogP 3.78, HBA 9, HBD 1, PSA 121.8, QED 0.46
Compound (SMILES): COc1cccc(CN2CCC(CCC(=O)c3ccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)cc3)CC2)c1
InChIKey: MVKJHMRTGFNKIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 123.78 nM (pChEMBL 6.909999847412109)
Descriptors: MW 617.84, ALogP 7.07, HBA 6, HBD 1, PSA 75.6, QED 0.13
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccn(C)c5=O)cc4F)cc3n2)CC1
InChIKey: RZDGEHGGZJUCEA-MUUNZHRXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 487.58, ALogP 4.43, HBA 7, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): Fc1ccc(CCOc2cc(N3CCCCC3)ncn2)cc1
InChIKey: DOGYZJBKBFUXDC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.37, ALogP 3.23, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): CCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: UOTZWGSJNUWUJV-WOZUAGRISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.59, ALogP 3.05, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(C)C
InChIKey: UJTLXFAELPEGKX-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 452.53, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)NC1=O
InChIKey: ZOPZPCYIDAHBGW-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.43, ALogP 4.99, HBA 6, HBD 4, PSA 117.27, QED 0.42
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](O)C3)ccn2)c1
InChIKey: CESKTDTZYFEGET-RDTXWAMCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 2.52, HBA 8, HBD 2, PSA 113.24, QED 0.55
Compound (SMILES): C[C@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: RZEQDKIIEMKNMN-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0K8
Assay: Inhibition of mouse vanin-1
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 368.44, ALogP 2.08, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): COc1ccc([C@H](OC(C)C)C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: FOENAZLLPOCDBA-FQEVSTJZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins in presence compound relative to control
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 640.52, ALogP 4.66, HBA 9, HBD 6, PSA 200.43, QED 0.12
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NC3(c4ccccc4)CC3)nc2)c1
InChIKey: JEKMZYUDLRSXLF-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 2: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 100-fold the final in-assay concentration. Concentration series were prepared by serially diluting in DMSO in a half-log series for a total of 11 data points. Intermediate compound plates containing compound in 10% DMSO were then created by diluting the compounds 10-fold in assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.5 mM cysteamine. To begin the assay 3 μL were transferred from the intermediate compound plate to the assay plate.A working solution of human vanin-1 was prepared by diluting the enzyme stock to 1.25 nM in assay buffer. Next, 24 μL of the vanin-1 working solution were transferred to the assay plate. The enzyme reaction was then initiated by the addition of 3 μL of 100 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 1 nM human vanin-1 and 10 uM substrate. The final concentration of DMSO was 1%. The assay plates were incubated for 45 minutes and before they were read on a Spectramax M5 using a 405 nm excitation wavelength and a 505 nm emission wavelength for detection.
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 340.39, ALogP 3.68, HBA 5, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: KIOKWXMEYJCARW-HFVQNJLVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 614.75, ALogP 6.61, HBA 5, HBD 5, PSA 127.34, QED 0.06
Compound (SMILES): CC(C)c1cc(N2CCNCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: KABDGSHSKGXYMJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 494.6, ALogP 4.06, HBA 9, HBD 2, PSA 107.01, QED 0.36
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)n3)cc2n1
InChIKey: KNIHEWZKHHTTFR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 398.43, ALogP 2.96, HBA 9, HBD 2, PSA 116.66, QED 0.46
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(CC6CCCC6)CC5)cc4)CC3)c2c1
InChIKey: KPRXWADNIFJJPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 579.83, ALogP 7.05, HBA 5, HBD 1, PSA 66.37, QED 0.18
Compound (SMILES): C[C@H](Cc1nccn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@@H](O)C[C@H]3C)ccn2)c1
InChIKey: PPRNPDCQLMQUMN-LZJOCLMNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.54, ALogP 3.01, HBA 6, HBD 2, PSA 100.35, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCOCCOCCOCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: SMLYNLQHAYCBJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in presence of forskolin measured after 40 mins by alpha screen LANCE assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 803.91, ALogP 3.23, HBA 13, HBD 3, PSA 241.47, QED 0.04
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(Br)cc1
InChIKey: GHQJDYHRUPGTGN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 2779.71 nM (pChEMBL 5.559999942779541)
Descriptors: MW 353.08
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.Cl
InChIKey: HWQUEZSQZFCECF-ZOWNYOTGSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavable 6His tagged full length cyclinH (1 to 323 residues) (unknown origin) expressed in baculovirus infected Sf9 cells by Surface plasmon resonance assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 457.46, ALogP 4.47, HBA 7, HBD 3, PSA 104.55, QED 0.42
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4ccc(-c5ccccc5)c(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: TWOZLFOEDGOVTH-FYSGPMATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 474.6, ALogP 5.49, HBA 5, HBD 1, PSA 63.79, QED 0.29
Compound (SMILES): CCCCNC(=O)Nc1cc(/C(=N/O)Nc2ccc(F)c(Br)c2)ccc1N(CC(C)C)CC(C)C
InChIKey: ZBBNURYNHPCFQS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 550.52, ALogP 6.88, HBA 4, HBD 4, PSA 88.99, QED 0.08
Compound (SMILES): CCNC(=O)N1C[C@H]2[C@H](C)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@]32C1
InChIKey: UAELFEWPCXTKFL-IDKUMADTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK-499 binding to hERG expressed in HEK293 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 498.63, ALogP 4.74, HBA 5, HBD 1, PSA 95.32, QED 0.61
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4cc(OC)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: OFPCUMOZPBINFL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.62, ALogP 3.74, HBA 8, HBD 1, PSA 102.4, QED 0.28
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CC(F)(F)F)CC4)ccc3C2=O)C(=O)N1
InChIKey: LVBQBELCGFNMTA-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.41, ALogP 2.19, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): CCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: AQLTXYIYODZMDS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of NEt-C343 from human RXRalpha-LBD expressed in African green monkey COS-1 cells assessed as inhibition constant incubated for 2 hrs by competitive binding assay
Measurement: Ki = 3541 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.57, ALogP 6.04, HBA 5, HBD 1, PSA 77.24, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cccc(F)c1
InChIKey: UYUDKJSLNAZBNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.33, ALogP 1.2, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccco2)[nH]c2ccccc12
InChIKey: CKUQPEYXFKLSMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.36, ALogP 4.84, HBA 3, HBD 1, PSA 72.07, QED 0.42
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3C(F)(F)F)CC2)CC1
InChIKey: OWXFKOXKEBQGAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) measured by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 622.08, ALogP 6.1, HBA 8, HBD 2, PSA 76.63, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GHJLGRQIRHSGER-GGAORHGYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 4775 nM (pChEMBL 5.320000171661377)
Descriptors: MW 478.6, ALogP 1.49, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)Nc6ccccc6N)cc5)cc34)C21
InChIKey: UQWFSWVIRVHASZ-XNTDXEJSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal GST tagged human HDAC2 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 587.66, ALogP 6.27, HBA 5, HBD 3, PSA 103.69, QED 0.16
Compound (SMILES): COc1cccc(CNC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)c1
InChIKey: PUHQUHQVMHQNKC-OKILXGFUSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.9, ALogP 3.12, HBA 7, HBD 2, PSA 107.95, QED 0.62
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1
InChIKey: HLTYLYWZQABRHF-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 380.48, ALogP 3.59, HBA 7, HBD 1, PSA 85.59, QED 0.66
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1
InChIKey: PDOPEKODNLOZRJ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by automated patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.38, ALogP 2.31, HBA 7, HBD 2, PSA 121.98, QED 0.69
Compound (SMILES): COC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12
InChIKey: WYBOMSCGLGXURH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 2.77, HBA 5, HBD 0, PSA 72.64, QED 0.69
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)N3CC[C@@H](C(C)(C)C)C3)n2)cn1
InChIKey: TXYGMMURHGUHKD-JGKWMGOWSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.65, ALogP 5.47, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: WLSYTEVCAWYYAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 520.64, ALogP 4.31, HBA 9, HBD 2, PSA 110.51, QED 0.26
Compound (SMILES): Cc1nc(Nc2cccc(N3CCN(C)C3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: KVKANZTYGYFKQY-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 566.71, ALogP 4.29, HBA 8, HBD 1, PSA 115.81, QED 0.45
Compound (SMILES): NCc1n[nH]c(=O)c2ccc(-c3cccnc3)cc12
InChIKey: PLXPGXIFWDSNSZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 252.28, ALogP 1.44, HBA 4, HBD 2, PSA 84.66, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3ccccc3[nH]2)cc1NS(=O)(=O)NC(=O)OCC(C)C
InChIKey: STFTVBSCNQNRBW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using arachidonic acid as substrate by spectrophotometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.49, ALogP 3.88, HBA 5, HBD 3, PSA 109.52, QED 0.54
Compound (SMILES): Cc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1
InChIKey: YTRBUPKEYPDQGD-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 444.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): CN(C(=O)C(F)(F)C1CCOCC1)c1ccc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2c1
InChIKey: ZTCSRGGUNMAVLI-QKFKETGDSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 in CD3/CD28 activated human CD4+ve Th cells preincubated for 15 mins followed by addition of immuno-cult and measured after 24 hrs by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 455.51, ALogP 4.1, HBA 4, HBD 2, PSA 86.9, QED 0.62
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: DSHAIQLEQCKJIR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.48, ALogP 3.32, HBA 8, HBD 3, PSA 97.12, QED 0.43
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1)C(=O)O
InChIKey: OFKHUWKCVAFOHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.38, ALogP 3.34, HBA 6, HBD 1, PSA 86.35, QED 0.66
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(-c3ccn[nH]3)c2)c1
InChIKey: SBXKPXDXZGMNFZ-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.5, ALogP 4.31, HBA 6, HBD 2, PSA 88.49, QED 0.47
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JEUDLEPKHCVNTK-PJYANRIDSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1123.33
Compound (SMILES): CCOc1cc2nn(Cc3nn(CC(=O)O)c(=O)c4ccccc34)cc2cc1Cl
InChIKey: DPZOCTCEHOHLPK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 412.83, ALogP 2.93, HBA 7, HBD 1, PSA 99.24, QED 0.52
Compound (SMILES): Cc1[nH]cnc1CC(C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: BNPALOYEDCKAJO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.42, ALogP 5.24, HBA 2, HBD 1, PSA 48.99, QED 0.65
Compound (SMILES): CC(CC1CCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: AYFKJWFLUMDXLX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 427.52, ALogP 3.23, HBA 5, HBD 1, PSA 75.43, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)c(Oc2ccc(O)c(O)c2)c1
InChIKey: VDYXOAFSQUOZIB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 608.53, ALogP 6.33, HBA 7, HBD 5, PSA 136.99, QED 0.11