lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: WWLMOOYJHGMEHN-LVWNWUELSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 2517.94
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(OC(F)(F)F)ccc21
InChIKey: LRNDGQMSEDTJRV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 360.3, ALogP 3.17, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncc(C)cn2)n1
InChIKey: JKBPTDBRXFBHFN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 534.63, ALogP 3.42, HBA 11, HBD 1, PSA 109.89, QED 0.31
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIKey: JSNBCUUKHWFKAO-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 350.42, ALogP 2.29, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): Cn1ccc2c(N3CC(c4nc5ccccc5n4C)CC3=O)cccc21
InChIKey: MVOWKBWSZCGABQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 8331.5 nM (pChEMBL 5.079999923706055)
Descriptors: MW 344.42, ALogP 3.59, HBA 4, HBD 0, PSA 43.06, QED 0.56
Compound (SMILES): c1ccc([C@H]2CC[C@H](N3CCN(Cc4cccnc4)CC3)CC2)cc1
InChIKey: LKLASWHVKBTLFT-HZCBDIJESA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.5, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-c4nn[nH]n4)c3)nc12
InChIKey: WJKTYGPJVGCUOW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 2.1, HBA 9, HBD 3, PSA 132.5, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3cncnc3)C1)C2
InChIKey: JUWQXUPCLNYKOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.4, ALogP 1.86, HBA 5, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccncc32)cc1
InChIKey: WRGHPWIPDPNHPF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to human LRR domain of NLRP3 assessed as dissociation constant by isothermal titration calorimetry (ITC) method
Measurement: Kd = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 464.57, ALogP 4.68, HBA 6, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): N[C@H](C(=O)N1CCC2(CC1)CCN2Cc1c[nH]c2ccc(Cl)cc12)c1c[nH]c2cc(Cl)ccc12
InChIKey: WDVOSDXLXLLBNR-DEOSSOPVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.44, ALogP 5.22, HBA 3, HBD 3, PSA 81.15, QED 0.36
Compound (SMILES): CNc1nc(Cl)c2ncn(Cc3cccc(Cl)c3)c2n1
InChIKey: DQEACIAGLMCKJW-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.17, ALogP 3.22, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CCN(c2c(C)cccc2F)CC1
InChIKey: QSHLKALCDANILB-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.54, ALogP 6.17, HBA 5, HBD 0, PSA 39.4, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2ccccc2F)cc1
InChIKey: BYRWILKGQGWGLS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 103.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 371.39, ALogP 4.94, HBA 4, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: HRCGWHHBGFVBEY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 465.36, ALogP 1.82, HBA 7, HBD 5, PSA 154.24, QED 0.26
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIKey: KCDDGLQXPSLUFX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 780.28, ALogP 7.25, HBA 10, HBD 2, PSA 152.29, QED 0.15
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccccc1
InChIKey: DWPKJMZNKNGEPT-PMERELPUSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.15, ALogP 6.54, HBA 4, HBD 5, PSA 122.76, QED 0.05
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(N3CCCCC3)n2)n1)c1nccs1
InChIKey: KLOOBAKCOUNPDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 24.59 nM (pChEMBL 7.610000133514404)
Descriptors: MW 527.66, ALogP 4.06, HBA 11, HBD 2, PSA 108.12, QED 0.37
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN4CCC(O)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: JDVOVIZBVSBGBT-PGUFJCEWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 765.69, ALogP 6.51, HBA 11, HBD 4, PSA 159.64, QED 0.07
Compound (SMILES): Cc1cc(OCc2ccccc2)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: ILXLCKISHCNPHF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.54, ALogP 5.48, HBA 6, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): CCCCCCCO[C@H]1CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: WXAPBESCSQWOGD-ITGHMWBKSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 31760 nM (pChEMBL 4.5)
Descriptors: MW 292.37, ALogP -0.18, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): CCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: MLGAIYXGHRMVAQ-MCRDVGPXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.5, ALogP 2.28, HBA 6, HBD 2, PSA 121.93, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: UJMBFYJGZCNCLS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.88, ALogP 4.81, HBA 3, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): COc1cccc2oc(-c3cc(C)cc4nc(OC(F)F)cnc34)cc12
InChIKey: DZKPQGOEYPCPAV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 356.33, ALogP 4.96, HBA 5, HBD 0, PSA 57.38, QED 0.52
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLFWKBMOMGVGSW-FLPAALAHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIKey: JVSFPWJWCIUVJO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 512.95, ALogP 4.22, HBA 6, HBD 2, PSA 109.84, QED 0.34
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3F)cc2/C1=C/c1ncc[nH]1
InChIKey: MBJNCJHNHSXVBF-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.34, ALogP 3.29, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): N#Cc1cc(N2CCC(C(=O)N3N=CC[C@@H]3c3cc(F)cc(F)c3)CC2)ncn1
InChIKey: SJVGFKBLUYAEOK-GOSISDBHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 396.4, ALogP 2.8, HBA 6, HBD 0, PSA 85.48, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: IRCPJPAOMSQMHC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 480.93, ALogP 3.41, HBA 7, HBD 2, PSA 89.64, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: AXUGKNHJEJSAKJ-CAZZMFJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1067.35
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIKey: WTTUTRXPNFTTPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 399.5, ALogP 4.05, HBA 5, HBD 1, PSA 57.28, QED 0.56
Compound (SMILES): C1=Nc2ccccc2/C1=C\NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: DQYBWFGQECIOAR-NXVVXOECSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Binding affinity to N-terminal His-tagged human PIKfyve expressed in Sf9 cells assessed as dissociation constant
Measurement: Kd = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 414.47, ALogP 3.13, HBA 9, HBD 3, PSA 99.59, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN([C@H]3CC[C@H](c4ccccc4)CC3)CC2)cc1
InChIKey: SISYVLDMZHKPDF-HZCBDIJESA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.5, ALogP 4.44, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): CCCC(=O)c1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIKey: SZTKVPOPAPWGEK-XFXZXTDPSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 281.32, ALogP 2.89, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(Cn4cnnc4)c3)nc12
InChIKey: XJXFEYJWVRZWHZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.41, ALogP 2.56, HBA 9, HBD 2, PSA 108.75, QED 0.54
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QYRDAWYSLVTERM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 427.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.02, QED 0.37
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc(Cl)c3Br)C2)nc2ccccc21
InChIKey: YQSQBTBIPIURRU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 229.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.7, ALogP 4.51, HBA 3, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-n2c(CCl)nc3c(sc(=S)n3-c3cccc(Cl)c3)c2=O)c1
InChIKey: MKPXJKTZPHACHZ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.4, ALogP 5.38, HBA 8, HBD 0, PSA 58.28, QED 0.28
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: KTTXOQKXBZWKDO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 391.45, ALogP 5.08, HBA 6, HBD 2, PSA 88.25, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: VXFTZRKWJZUQLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 576.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.49, ALogP 1.35, HBA 8, HBD 2, PSA 155, QED 0.35
Compound (SMILES): NS(=O)(=O)c1c(CC2CCNCC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: LHOHTNKBXFSQBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.63, ALogP 2.19, HBA 7, HBD 4, PSA 138.68, QED 0.42
Compound (SMILES): CN(C)c1cccc([C@@H](N)CN(C)S(=O)(=O)c2cc(F)cc(F)c2)c1
InChIKey: CJDJNRBBYZQLNE-KRWDZBQOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.44, ALogP 2.35, HBA 4, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): CCC(C)(C)[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: LTFJAHNGBNOUMR-ZKGSSEMHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 522.65, ALogP 1.77, HBA 5, HBD 4, PSA 141.83, QED 0.38
Compound (SMILES): C/C(=C(\c1ccccc1)c1ccc(NCCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1cccc(Br)c1
InChIKey: TUCCVGDUDWVUCP-NQUVTRGKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 621.58, ALogP 8.93, HBA 4, HBD 2, PSA 71.33, QED 0.06
Compound (SMILES): CN(CCC1CCCCC1)C(=O)Nc1ccc2ncsc2c1
InChIKey: GWQPCKOJPNYCFQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of full-length PRMT3 (unknown origin) using SGRGKGGKGLGKGGAKRHRKVLRD as substrate incubated for 60 mins in presence of SAM by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.46, ALogP 4.73, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@@H](N)Cc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: GIXYMNJSHSCLBB-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.52, ALogP 2.68, HBA 7, HBD 3, PSA 126.88, QED 0.35
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: SCBVFHDXILJJQY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 718.87, ALogP 3.07, HBA 8, HBD 5, PSA 150.13, QED 0.14
Compound (SMILES): Brc1ccc2c(c1)OCCC2c1c[nH]cn1
InChIKey: WAXYSCALCYALHW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 165.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 279.14, ALogP 3.09, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C#Cc1cnc2cccnn12
InChIKey: MBTSMWGDXUVYPU-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 410.43, ALogP 3.46, HBA 6, HBD 1, PSA 77.75, QED 0.51
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: NHMYXMRWDSBLQY-NLYZGASSSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 407.9, ALogP 3.22, HBA 5, HBD 1, PSA 92.83, QED 0.79
Compound (SMILES): Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(-c3ccc(OC[C@@H]4COCCO4)cc3)n1)OC[C@@H](CN1CCN(C)CC1)O2
InChIKey: BOMNURVTAHAEBQ-JOVQOBAQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 1037.99
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4C3)cc21
InChIKey: CSRDDRCREYSQMV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 188.9 nM (pChEMBL 6.71999979019165)
Descriptors: MW 566.49, ALogP 7.15, HBA 6, HBD 1, PSA 80.73, QED 0.26
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccccc4Cl)c3c2)c1
InChIKey: GYOYOQGTYPNWAP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.92, ALogP 5.66, HBA 3, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CC(C)Oc1cc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cnn2cccnc12
InChIKey: OUXFPOBDQJVHCM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.48, ALogP 3.24, HBA 8, HBD 1, PSA 95.05, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1Cc1ccc(P(=O)(O)O)cc1
InChIKey: WZPWTJSCIFZSKH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using 2',3'-cGAMP as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs by AMP-Glo assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 512.46, ALogP 1.77, HBA 8, HBD 4, PSA 174.59, QED 0.26
Compound (SMILES): COc1cc2nc(C)c3nc(C)n(Cc4ccc(S(N)(=O)=O)cn4)c3c2cc1OC
InChIKey: AOMXFFBTDVKVJH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human ENPP1 using TMP-pNP as substrate at pH 9.5 preincubated for 30 mins followed by substrate addition and measured after 60 mins by absorbance based assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 427.49, ALogP 2.31, HBA 8, HBD 1, PSA 122.22, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)ccn1
InChIKey: JEVBSDZVRMIVGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 488.38, ALogP 6.03, HBA 6, HBD 2, PSA 79.8, QED 0.35
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CC1)C2
InChIKey: KVOQALSOSMLPMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 230.31, ALogP 2.34, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): N#Cc1cnn2c(Nc3ccn(CCN4CCOCC4)n3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: RYBQSJNFUWYTDT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.54, ALogP 2.2, HBA 13, HBD 2, PSA 139.04, QED 0.33
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: JZAMLGLUTJCGOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 427.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.02, QED 0.37
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2s1
InChIKey: PXEWVAUHCCSBHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 626.91, ALogP 10.88, HBA 6, HBD 2, PSA 76.14, QED 0.1
Compound (SMILES): C[Si](C)(C)N1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)P1(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: PJVSGLLRFCLHDM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant MMP-2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 651.8
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccccc2Cl)cn(C)c1=O
InChIKey: XDYKFSFDPPZVOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.79, ALogP 3.26, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): Cc1ccccc1N(C(=O)C1CCCCC1)C1CCN(CCc2ccccc2)CC1
InChIKey: OSUCMXZTEKEVRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 404.6, ALogP 5.62, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CC(C)=CCN1C(=O)[C@@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: YYEBUDDSORLHQZ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.41, ALogP 3.34, HBA 6, HBD 2, PSA 81.59, QED 0.62
Compound (SMILES): NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CNC4)CC3)cc2)c1-c1nn[nH]n1
InChIKey: OASRXZZSPMUCKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.57, ALogP 2.6, HBA 7, HBD 3, PSA 129.89, QED 0.45
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nn1C
InChIKey: XLMDTCXZDFUAPI-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.47, ALogP 4.48, HBA 7, HBD 2, PSA 87.97, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2c(CC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: GTIAXDZIHRRGIF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.42, ALogP 7.05, HBA 6, HBD 2, PSA 85.37, QED 0.24
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: LWGGUZBQOLADOI-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 580.71, ALogP 5.9, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): CC1(CCP(=O)(O)O)CCN(c2ncnc3[nH]c(=O)ccc23)CC1
InChIKey: LFFVFJDDZZEUDD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 352.33, ALogP 1.49, HBA 5, HBD 3, PSA 119.41, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=Cc1cccnc1)C(=O)N2
InChIKey: NFNBEERTMYKIFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 252.27, ALogP 2.58, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-c5ccncc5)c4)CC3)c12
InChIKey: OCBHBDFZDUADJS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.48, ALogP 4.65, HBA 4, HBD 2, PSA 86.8, QED 0.51
Compound (SMILES): NC(=O)c1ccc([C@@H]2C[C@H]2C(=O)N2CCN(C3CCC3)CC2)cc1
InChIKey: VCQZCDSEWSFTPO-DLBZAZTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human Histamine H3 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 327.43, ALogP 1.59, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): CC(=O)N1CCCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)C1
InChIKey: KLZQQTBEZVRDDZ-YVLHZVERSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 402.45, ALogP 3.45, HBA 4, HBD 2, PSA 87.32, QED 0.66
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1
InChIKey: QTIHZRQNFPNCHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) expressed in baculovirus infected insect cells using biotinylated-GGGGQDGKDYIVLPI peptide as substrate incubated for 1 to 4 hrs by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.54, ALogP 3.83, HBA 8, HBD 3, PSA 100, QED 0.28
Compound (SMILES): C[C@H]1CN(C2CCN(c3ncccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: YTLXGFDUUQFGCX-JXFKEZNVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.93, ALogP 3.43, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(N2CCCCC2)c1
InChIKey: BNCZYHDXXZOPEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 417.47, ALogP 3.3, HBA 8, HBD 2, PSA 115.1, QED 0.51
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCOC2)c(C)c1
InChIKey: VWXVTAXXICWENX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 354.41, ALogP 2.76, HBA 7, HBD 1, PSA 70.31, QED 0.78
Compound (SMILES): CC1(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2NC(=O)c2cc(O[C@H]3CC[C@@](C)(C(=O)O)CC3)cc3c2OCC3)CCC1
InChIKey: VITWYOYZNLNYGV-KMRAIJCXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.69, ALogP 4.48, HBA 5, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C)COS(=O)(=O)[O-].[Na+]
InChIKey: WNTAJTIFBOPDSY-NDQGGDPGSA-M
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Partial agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 480.71, ALogP 6.4, HBA 4, HBD 1, PSA 80.67, QED 0.32
Compound (SMILES): CC(=O)N1CCCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: LIEUIHRDGVYUJK-NGSHPTGOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 506.6, ALogP 1.23, HBA 5, HBD 3, PSA 133.04, QED 0.52
Compound (SMILES): O=c1c2cnccc2sn1-c1ccccc1
InChIKey: GEVFTECNTUDPCN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 228.28, ALogP 2.45, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: AUXWZPVOQCZHSP-UJZCAVEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 602.16, ALogP 5.31, HBA 8, HBD 2, PSA 114.16, QED 0.19
Compound (SMILES): COC[C@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: SENWNBXJYWWKHU-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.34, ALogP 1.49, HBA 5, HBD 2, PSA 97.75, QED 0.76
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCO)c2n1
InChIKey: SHCBVAFKHHSOFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 435.92, ALogP 3.91, HBA 7, HBD 2, PSA 92.93, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNC(=O)C1CCCCN1Cc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: PKUGFIDEOFXTAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 876.47, ALogP 10.86, HBA 10, HBD 2, PSA 116.3, QED 0.07
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)NC1CC1)OC2
InChIKey: APJDCMOPMAAADM-NRKFCHRDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.57, ALogP 1.87, HBA 6, HBD 3, PSA 105.09, QED 0.43
Compound (SMILES): CNCCn1cnc(Nc2cc(Nc3cccc(-n4cnnc4)c3)nc3c(C#N)cnn23)c1
InChIKey: VPUUGUMWJCDYKU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.48, ALogP 2.08, HBA 12, HBD 3, PSA 138.6, QED 0.33
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIKey: HNQJSUVHFKKUGJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 166.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 731.81, ALogP 6.29, HBA 10, HBD 2, PSA 152.29, QED 0.17
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(F)c1Br)N(C#N)Cc1ccc(Cl)cc1
InChIKey: CWUNSVLEFNNGLK-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 573.85, ALogP 4.7, HBA 5, HBD 1, PSA 85.67, QED 0.22
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(C4CCOCC4)nn23)c1
InChIKey: ITMOXCRDYPAMJL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 363.34, ALogP 4.19, HBA 5, HBD 0, PSA 48.65, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCCc2ccccc2)n(C)c1=O
InChIKey: MNGIETVRYZEHMZ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.55, ALogP 3.2, HBA 7, HBD 2, PSA 89.64, QED 0.38
Compound (SMILES): CNc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: USGGKJZAODNEBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 627.64, ALogP 6.67, HBA 10, HBD 2, PSA 129.1, QED 0.19
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)N[C@@H](C)c3ccccc3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2c1
InChIKey: PSKZZTKLFRTOBO-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.01, ALogP 4.81, HBA 4, HBD 2, PSA 80.2, QED 0.36
Compound (SMILES): O=c1cc(CNCCO)nc(Nc2ccccc2)[nH]1
InChIKey: QSNQKHRIXJCBNT-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 260.3, ALogP 0.6, HBA 5, HBD 4, PSA 90.04, QED 0.57
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: HLPPDGZKEPXSFY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 901.26, ALogP 3.21, HBA 15, HBD 3, PSA 233.33, QED 0.08
Compound (SMILES): Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIKey: XYGBNRINQSQNJG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1114.47
Compound (SMILES): CCN(CCN)c1cc(F)c(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: DFUFXSVRZSZXRW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.51, ALogP 2.42, HBA 11, HBD 3, PSA 138.01, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PIVWKJMESVMWPL-ASWGBKSPSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1921.17