lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: VLYBBLPTFRTEGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 1082.1 nM (pChEMBL 5.96999979019165)
Descriptors: MW 865.94, ALogP 6.26, HBA 13, HBD 4, PSA 209.43, QED 0.06
Compound (SMILES): C#Cc1ccc(C2(C(=O)N3CCC[C@H]3C(=O)NN(CC(N)=O)C(=O)CF)CC2)cc1
InChIKey: FJCXJCKRAPWXQM-INIZCTEOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of human 8His-tagged AEP (V18 to Y433 residues) using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as substrate incubated for 30 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.44, ALogP 0.01, HBA 4, HBD 2, PSA 112.81, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)COc2cccc(-c3noc(-c4ccc(OC)cc4)n3)c2)cc1
InChIKey: QQERUANPGCSTEP-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.48, ALogP 4.83, HBA 7, HBD 1, PSA 95.71, QED 0.39
Compound (SMILES): N#Cc1ccc(C(CCc2ccc(F)cc2)Cc2c[nH]cn2)cc1
InChIKey: DSLSWLFUSZMYMQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.38, ALogP 4.38, HBA 2, HBD 1, PSA 52.47, QED 0.73
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c1
InChIKey: NYGAXYBJQMPCES-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.57, ALogP 3.34, HBA 5, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): CC(C)C1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: RBIKJWZTJKDFGX-GDNBJRDFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 323.35, ALogP 3.16, HBA 3, HBD 2, PSA 85.76, QED 0.85
Compound (SMILES): CC(F)(F)C(=O)NCCC1CN(C2=C(Cl)C(=O)c3cccnc3C2=O)C1
InChIKey: KQILXJHCHUQJOK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.78, ALogP 2, HBA 5, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): CC(Oc1ccc(Oc2ccccc2)cc1)C(=O)Cn1cc(CCC(=O)O)nn1
InChIKey: VTLUBJLWJGOZQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.42, ALogP 3.12, HBA 7, HBD 1, PSA 103.54, QED 0.56
Compound (SMILES): O=C1Nc2ccc(OCc3cc(F)cc(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: ZDMGHXFENBXZKE-NVMNQCDNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.34, ALogP 4.36, HBA 2, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3cc(C#N)cc4[nH]ncc34)cn2c1
InChIKey: WVWWKASTYATJIU-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 330.35, ALogP 2.32, HBA 5, HBD 2, PSA 98.87, QED 0.6
Compound (SMILES): CC1(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CCCCC1
InChIKey: IBINQKZITZWJQY-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.57, ALogP 3.33, HBA 7, HBD 2, PSA 92.8, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)C(=O)O)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: OLDGNTJPKYZQFT-IDZSKIIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells by whole-cell voltage-clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 605.09, ALogP 2.99, HBA 9, HBD 2, PSA 127.67, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2cnc(N3CCC(C)(N)CC3)nc2N)cc1OC
InChIKey: DNSSVDRTLIMJOG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 386.46, ALogP 1.65, HBA 8, HBD 3, PSA 128.62, QED 0.71
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4cccnc4)nc3c2)cnc2c1NCCO2
InChIKey: QZXLFPZUJLRWHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 385.43, ALogP 3.53, HBA 8, HBD 3, PSA 110.87, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)N[C@@H]2CCNC2)cc1
InChIKey: CYRAZKLEOQXPDL-IEZKXTBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 20740 nM (pChEMBL 4.679999828338623)
Descriptors: MW 518.68, ALogP 1.98, HBA 6, HBD 4, PSA 120, QED 0.34
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccc(F)c4)cs3)cc2)c1
InChIKey: VUAMLKVINZWIJR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 495.56, ALogP 5.2, HBA 6, HBD 2, PSA 105.23, QED 0.34
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4cccnc4)cc23)c1
InChIKey: IQKPWLCHWJCSLF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.41, ALogP 3.96, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCCCC3)C1
InChIKey: CZOPGAJLLJTGOM-BOXHHOBZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 455.61, ALogP 4.84, HBA 5, HBD 2, PSA 84.14, QED 0.59
Compound (SMILES): N[C@H](Cc1c[nH]cn1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: ARVOJWWXMFIQSH-MRXNPFEDSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 303.37, ALogP 3.2, HBA 3, HBD 3, PSA 83.38, QED 0.54
Compound (SMILES): O=C(c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)N1CCC[C@@H]1CO
InChIKey: QXORWILICKOUNI-QGZVFWFLSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 7763 nM (pChEMBL 5.110000133514404)
Descriptors: MW 413.86, ALogP 3.57, HBA 6, HBD 1, PSA 88.69, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CNCCCCc2ccccc2)[C@H](O)C1
InChIKey: UGJMLKYDYHMDDP-AFYVEPGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccc(F)cc1
InChIKey: JTSSETZHOUFALL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.34, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): CC#CC(=O)Nc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: ASGXYUDBIGGQRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.59, ALogP 3.2, HBA 5, HBD 3, PSA 103.53, QED 0.53
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: QZHAFOIXACHKEM-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.5, ALogP 3.16, HBA 7, HBD 2, PSA 122.39, QED 0.6
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cocn2)n2c(nc3ccc(Cl)cc32)N1
InChIKey: BWEQMKBIHPAQOL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 372.81, ALogP 3.92, HBA 7, HBD 1, PSA 82.18, QED 0.7
Compound (SMILES): C#CCNc1cc(C)cc2c(=O)cc(-c3ccc(OCCOCCNCc4ccc(C5(C(F)(F)F)N=N5)cc4)cc3)oc12
InChIKey: RZTAHPQKFPPUOL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 590.6, ALogP 6.18, HBA 8, HBD 2, PSA 97.45, QED 0.14
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccc(Cl)cc5)nn5ccccc45)n3)C2)cc1
InChIKey: BITKACVYPQACTC-LKMOGQEYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 621.15, ALogP 5.49, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): CC(C)OCCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PHUXEZWSHSFIMZ-KSVNGYGVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 445.48, ALogP -0.43, HBA 11, HBD 4, PSA 162.57, QED 0.35
Compound (SMILES): Cn1ncc2c(Nc3cc(F)c(Cl)c(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: NRHPZFOURDPRJE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 379.8, ALogP 2.94, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5cccc(Cl)c5)nn5ccccc45)n3)C2)cc1
InChIKey: NBGQUDQYBPKDMG-FJEQHEBYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 621.15, ALogP 5.49, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN
InChIKey: OQKLRGDRJSNFLO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.19, ALogP 0.46, HBA 5, HBD 2, PSA 90.65, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: NFQRBKCNXHWIMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.97, ALogP 3.98, HBA 9, HBD 4, PSA 144.9, QED 0.23
Compound (SMILES): CC1CN(C(=O)c2ccc(C(=O)N3CC(C)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZZBSQUSAFSMADG-VRNILYMESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 618.78, ALogP 4.45, HBA 4, HBD 2, PSA 98.82, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3nc(C(F)(F)F)cc(-c4ccc(OC)cc4)c3c2)cc1
InChIKey: XSDNYIFUKBRNLF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.41, ALogP 6.6, HBA 3, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: ITRSAKQMVNTXMV-SANMLTNESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-treated human THP-1 cells assessed as inhibition of ATP-stimulated IL-1beta release at 1 uM incubated for 30 mins followed by ATP stimulation for 1 hr by ELISA method
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 487.63, ALogP 4, HBA 4, HBD 2, PSA 92.5, QED 0.54
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(NC(=O)OC(C)(C)C)c1
InChIKey: GLGGPJIWXLFENQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 445.57, ALogP 5.9, HBA 6, HBD 2, PSA 95.06, QED 0.38
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1OC(F)(F)F)[C@@H]1CCCNC1
InChIKey: SAPGCMLFMDCNJN-QGZVFWFLSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 483.45, ALogP 3.51, HBA 8, HBD 1, PSA 98.06, QED 0.46
Compound (SMILES): C[C@](O)(Cn1cnc2cccc(C(F)(F)F)c21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ISMMJGKANCRQFV-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3616 nM (pChEMBL 5.440000057220459)
Descriptors: MW 456.35, ALogP 4.34, HBA 5, HBD 2, PSA 90.94, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(C)c1
InChIKey: QHHJVRVVKHXIQY-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.47, ALogP 4.06, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: LGWRBQQNFQZIGS-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.27, ALogP 4.11, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(C(F)(F)F)c1
InChIKey: FNCZNBFHDTVDGL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 601.59, ALogP 4.26, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): N#CCN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: IFZIDOOTOOOOGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 321.39, ALogP 2.35, HBA 5, HBD 3, PSA 96.42, QED 0.64
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2cc(N)ccc2C)c2ccccc12
InChIKey: XLNALOPCLGJZCG-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 4.23, HBA 3, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): Clc1ccc2c(c1Cl)CCN2
InChIKey: KOKCBQMIPIZDIU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 188.06, ALogP 2.96, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1)c1c(OCCC2CC2)ccn(-c2ccc(F)cc2)c1=O
InChIKey: PAFCLGZSGCYFIT-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 735.81, ALogP 7.84, HBA 10, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): N#Cc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: DHWJPMDGGNEXEP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.46, ALogP 2.44, HBA 7, HBD 2, PSA 117.12, QED 0.35
Compound (SMILES): CNCc1ccc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2)CCc2nnc(C)n2-3)cc1
InChIKey: QAJYVPITEZYTSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.98, ALogP 5.71, HBA 5, HBD 2, PSA 54.77, QED 0.41
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](C(C)(C)O)CC2)s1
InChIKey: UFWCMMXVSFSOMH-GASCZTMLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 518.04, ALogP 4.93, HBA 9, HBD 2, PSA 119.35, QED 0.42
Compound (SMILES): CC(C)c1ccc(Cn2nc3ccccc3c2C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIKey: AMORXBLPDSHIEB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.5, ALogP 4.84, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(NS(=O)(=O)N(C)C)cc3)CC2)ncc1C(N)=O
InChIKey: INCIMVQKHGYUKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 564.67, ALogP 3.16, HBA 9, HBD 3, PSA 166.57, QED 0.35
Compound (SMILES): O=C(Nc1cccc2ncn([C@H]3CC[C@@H]3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: YUTFIRIJMBHEQC-IERDGZPVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.35, ALogP 5.78, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: HSNYJVWJXYJXIF-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 529.36, ALogP 5.49, HBA 6, HBD 2, PSA 118.47, QED 0.29
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4Cc3ccc4ccccc4c3)nc2c1F
InChIKey: QCCYZRZYNDFSMI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 526.55, ALogP 4.63, HBA 8, HBD 2, PSA 96.78, QED 0.33
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: DYPQVAPMKJBJTE-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 every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 516.66, ALogP 5.5, HBA 4, HBD 2, PSA 74.33, QED 0.37
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1ccnc(-n2ccnc2)n1
InChIKey: ZZEYIZCBWPMRJX-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 301.26, ALogP 2.19, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): C=Cc1cc[n+](C)cc1
InChIKey: AJWDVSJQPIRAKK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 120.17, ALogP 1.15, HBA 0, HBD 0, PSA 3.88, QED 0.49
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC(C(=O)NC(CO)(CO)CO)C1
InChIKey: URYBIDQSPGJBGD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 19.26 nM (pChEMBL 7.710000038146973)
Descriptors: MW 597.11, ALogP 3.5, HBA 8, HBD 4, PSA 120.72, QED 0.28
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2sc3cc(OS(N)(=O)=O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: VMIIEGLGCRYZHZ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human JEG-3 cell lysates assessed as inhibition of estrone E1 formation using [3H]estrone sulfate as substrate incubated for 1 hr in presence of E1S by scintillation spectrometry
Measurement: IC50 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 631.75, ALogP 3.83, HBA 10, HBD 2, PSA 168.32, QED 0.23
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(Cl)c2)o1
InChIKey: IRDDQZMEAHKUPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 577.05, ALogP 4.73, HBA 10, HBD 3, PSA 155.12, QED 0.19
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C(N)=O)cc2)cc1
InChIKey: BIYDYSIYIPRYNK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.56, ALogP 4.47, HBA 3, HBD 3, PSA 105.21, QED 0.43
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: UZCVIBSSODXGNY-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 (unknown origin) assessed as increase in calcium flux
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 359.47, ALogP 3.17, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)n1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc21
InChIKey: ZEAOBBWJRDKOLL-FOXCETOMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's assay
Measurement: EC50 = 58780 nM (pChEMBL 4.230000019073486)
Descriptors: MW 457.44, ALogP 0.58, HBA 10, HBD 6, PSA 161.84, QED 0.3
Compound (SMILES): O=C(O)C(=O)Nc1cc(C(=O)O)cc(NC(=O)C(=O)O)c1Cl
InChIKey: OOWWJCLBCNHJNS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.64, ALogP 0.08, HBA 5, HBD 5, PSA 170.1, QED 0.48
Compound (SMILES): O=C(O)c1cccc(OCc2cccc(-c3ccccc3)c2)c1
InChIKey: RKOKUXDGQHHLNT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 304.35, ALogP 4.63, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): COc1cccc(Cn2nc(CNCc3cccc4ccccc34)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: SXTKRNXKQHDZEJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 629.16, ALogP 8.42, HBA 7, HBD 1, PSA 70.43, QED 0.16
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3Cc2ccc(Cl)cc2)cc1
InChIKey: UNVQBUIIJFTWBG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 559.11, ALogP 7.42, HBA 4, HBD 1, PSA 75.05, QED 0.24
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccccc3C(F)(F)F)c(=O)c2cc1F
InChIKey: YOXHBTQVMZDYHR-SAPNQHFASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 594.7, ALogP 8.04, HBA 5, HBD 1, PSA 50.16, QED 0.13
Compound (SMILES): COc1cccc2c1C=C(C(=O)Nc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)CO2
InChIKey: RFENVQIDXQQDHS-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.45, ALogP 1.87, HBA 6, HBD 2, PSA 114.04, QED 0.69
Compound (SMILES): COc1cccc2c1CN(C[C@]1(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC13CCCC3)C2=O
InChIKey: QWLLCXCTIJTESQ-ONOMSOESSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.67, ALogP 4.78, HBA 4, HBD 1, PSA 70.08, QED 0.63
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: YVNDTEMZANHIKA-FYQPLNBISA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.63, ALogP 1.4, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3COCCN3)nc21
InChIKey: FZWHZUGUIMDYJW-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 9919 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 2.53, HBA 8, HBD 3, PSA 88.92, QED 0.6
Compound (SMILES): Cn1c(=O)ccn(Cc2cc(-c3cccc(O)c3)no2)c1=O
InChIKey: INTGHOCPAVEIFI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)c3ccco3)c(O)ccc12
InChIKey: JEWNKTSAZOHQQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 17340 nM (pChEMBL 4.760000228881836)
Descriptors: MW 285.25, ALogP 2.65, HBA 5, HBD 2, PSA 92.68, QED 0.56
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=NOC(C)(c4ccccc4)N3)cc21)C(C)(C)C
InChIKey: XZVPSZJEQRMFLX-HNNQXCQYSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.48, ALogP 4.09, HBA 5, HBD 2, PSA 71.41, QED 0.72
Compound (SMILES): CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc2c(C)nn(C)c12
InChIKey: YDEJDFWIPXRWCS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of full length human recombinant ACC1 expressed in baculovirus infected Sf9 cells incubated for 18 hrs in presence of ATP by envision fluorescence reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 494.66, ALogP 5.09, HBA 7, HBD 0, PSA 77.32, QED 0.51
Compound (SMILES): COc1cccc(CC2NC(=O)[C@H](Cc3ccccc3)NC2=O)c1I
InChIKey: CBPCKBLFPYPVCV-MLCCFXAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.28, ALogP 2.07, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(F)cc(C3=CCCC3)cc2F)[C@H]1NC(C)=O
InChIKey: YRHANNPLVBOPRL-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.56, ALogP 4.48, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccc(Br)cc1)CC2
InChIKey: DRKOQBYUPYDLAS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 735.08, ALogP 9.24, HBA 5, HBD 1, PSA 72.8, QED 0.17
Compound (SMILES): c1cc(-n2cc(Cc3cn4ccccc4n3)nn2)c2cn[nH]c2c1
InChIKey: AKQJSZYQRPJKJV-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 315.34, ALogP 2.38, HBA 6, HBD 1, PSA 76.69, QED 0.55
Compound (SMILES): CC(=O)Nc1cc2c(cn1)c(C)nn2-c1cccc(C2CCOC2)n1
InChIKey: VBNZCWHNTOPLOY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 JH2 domain (575 to 876 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 337.38, ALogP 2.59, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: QNLVFVLVQKMNTB-SANMLTNESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 589.74, ALogP 5.22, HBA 8, HBD 0, PSA 90.52, QED 0.27
Compound (SMILES): CC1(N)CCN(c2ccnc3c(Sc4cccc(Cl)c4Cl)cnn23)CC1
InChIKey: HISMEBLGFATKPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.36, ALogP 4.5, HBA 6, HBD 1, PSA 59.45, QED 0.69
Compound (SMILES): Cc1ncsc1-c1cc(F)c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(F)c1
InChIKey: BIPLAZJZWAJUJD-QGCDCVKKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 559.64, ALogP 2.81, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2cc(C(F)(F)F)cc(Cl)n2)cc1
InChIKey: MEMSLPKRJAFJRJ-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 605.91, ALogP 6.57, HBA 6, HBD 2, PSA 117.11, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: PCEDKICWJWECCI-JQFCIGGWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 532.49, ALogP 1.41, HBA 6, HBD 4, PSA 142.7, QED 0.25
Compound (SMILES): N#Cc1ccc2c(c1)CC[C@@H]2Oc1ccc2[nH]nc(-c3cnco3)c2c1
InChIKey: IHNLOAINBLZPTI-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 342.36, ALogP 4.16, HBA 5, HBD 1, PSA 87.73, QED 0.6
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIKey: UUKIBUOTRGQJAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 774.79, ALogP 3.33, HBA 12, HBD 5, PSA 223.04, QED 0.07
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@]1(O)CCC(O)c2ncccc21
InChIKey: ZMFZFIORXKOOJR-LRHAYUFXSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor transfected in HEK293 cells by calcium influx assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 400.78, ALogP 3.09, HBA 4, HBD 3, PSA 82.45, QED 0.74
Compound (SMILES): CN1CCN(CCOc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)CC1
InChIKey: VSWOAMPTPMXBBI-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 78910 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.44, ALogP 1.91, HBA 9, HBD 4, PSA 126.84, QED 0.48
Compound (SMILES): CCCCC1CN(C(=O)c2ccc(C(=O)N3CC(CCCC)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VOZBXEGXTGAFCR-YBCSGRNESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 702.94, ALogP 6.79, HBA 4, HBD 2, PSA 98.82, QED 0.19
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2cccc(CNCC34CC(F)(C3)C4)c2)[C@@H](O)[C@H]1O
InChIKey: QSDGKDPKHHMWNY-UWYBZVEKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.42, ALogP 3.21, HBA 7, HBD 4, PSA 109.22, QED 0.4
Compound (SMILES): CC(C)SCn1cnc2cnn(C)c2c1=O
InChIKey: JUVUCLDESFDORT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 238.32, ALogP 1.23, HBA 6, HBD 0, PSA 52.71, QED 0.81
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccccn1)c1nnc(C)n1-2
InChIKey: IQSNRFQUNLCFPX-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.02, ALogP 4.9, HBA 7, HBD 1, PSA 85.06, QED 0.43
Compound (SMILES): COCCN(CCOC)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VQZAJFIGIRJVRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 631.59, ALogP 4.45, HBA 5, HBD 1, PSA 122.18, QED 0.26
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)c1
InChIKey: DAWLRKYDSIQUEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): CC(NC(=O)c1nnsc1NC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: KNMPFZUVPAOBJR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 421.31, ALogP 4.59, HBA 5, HBD 2, PSA 83.98, QED 0.63