lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ncc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: SHSHWNISJKUHSM-YNSGVOSJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.58, ALogP 4.18, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cc(Cl)cc(C(F)(F)F)c1)C1CC1
InChIKey: XSNVEELQPXGAPX-VQIMIIECSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.93, ALogP 4.61, HBA 5, HBD 3, PSA 85.94, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: BKYWMROBTBIDEK-JVPKQGNTSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1165.25
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: ZXVZEGZAHMZFDI-XRGAULLZSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 445.51, ALogP 0.85, HBA 10, HBD 3, PSA 158.14, QED 0.5
Compound (SMILES): CC(C)NCc1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: JOVWUUZYWGSGRC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 328.44, ALogP 2.93, HBA 4, HBD 3, PSA 65.61, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(CCl)cc(O)c21
InChIKey: KNBNIYMUAWUNOC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.69, ALogP 2.61, HBA 4, HBD 2, PSA 74.6, QED 0.53
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CN(C)C[C@@H]1F)c(=O)n2C
InChIKey: DRERCWQPCPCMRM-KBXCAEBGSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 407.45, ALogP 2.55, HBA 8, HBD 1, PSA 80.87, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccco3)C2=O)cc1
InChIKey: MRAPNRYHLHGHAP-XDJHFCHBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 303.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.47, ALogP 4.32, HBA 4, HBD 2, PSA 88.57, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: KOLYTGQLLOECLD-QESAQDPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 554.61, ALogP 2.59, HBA 5, HBD 4, PSA 133.47, QED 0.29
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-n4ccnc4)cc3)nc(SCCN)nc12
InChIKey: WBTZHHCDIMUWMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.54, ALogP 3.32, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Cl)ccc3c12)C1CCCN(C(=O)CC#N)C1
InChIKey: VLINICWGMCKYDM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.86, ALogP 3.11, HBA 5, HBD 1, PSA 88.91, QED 0.75
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: DQFNNGHJQORXNH-BOHWMMLXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)NS(=O)(=O)NC)cc3)cc2)c1
InChIKey: YPSNCWUCGSBGKX-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 897.11, ALogP 5.87, HBA 10, HBD 5, PSA 210.45, QED 0.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KIXDEQIKTJSBSA-VPZKMCAASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as cAMP release incubated for 20 min by HTRF analysis
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 5588.28
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN(CC)CC)c(O)c3)ccc21
InChIKey: UPSWPRKJYJNTEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.52, ALogP 5.21, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N(C)C2CCN(C)CC2)CC1.Cl.Cl.Cl.Cl
InChIKey: XTDZQQLWAXTHOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 610.75, ALogP 5.3, HBA 9, HBD 1, PSA 75.22, QED 0.31
Compound (SMILES): CCn1nc(-c2ccccc2)c(/N=N/c2ccc(Br)cc2)c1-c1ccccc1
InChIKey: HKNBJMPNYLCFHA-OCEACIFDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 431.34, ALogP 7.41, HBA 4, HBD 0, PSA 42.54, QED 0.3
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1
InChIKey: NORLOFDPLORONC-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.98, ALogP 4.88, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): NC1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1
InChIKey: VONMSJQAKXAFNE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 392.48, ALogP 3.18, HBA 3, HBD 3, PSA 74.15, QED 0.64
Compound (SMILES): CN/C(=N\C#N)NCCSCc1cccc(F)c1
InChIKey: XORPQDUWRNXLKT-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 1.7, HBA 3, HBD 2, PSA 60.21, QED 0.37
Compound (SMILES): Cc1cc(NC(=N)N)ccc1C(=O)Oc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: WAYKRJZJAWSVLC-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.43, ALogP 1.11, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): COC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O
InChIKey: BAQOVWBGJHUBFR-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.14, ALogP 2.16, HBA 5, HBD 2, PSA 92.28, QED 0.84
Compound (SMILES): CC(C)(C)c1cc2cc(Nc3ncnc4ccc(N)cc34)ccc2[nH]1
InChIKey: AOSRNZOVTOUHKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 4.73, HBA 4, HBD 3, PSA 79.62, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)B(O)O
InChIKey: USOFNVVPUCIWHD-FPOVZHCZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCSC(=S)N2CCN(C)CC2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: VJNQEOKFQDZVOC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant KDM1A (unknown origin) by fluorescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 555.74, ALogP 3.18, HBA 9, HBD 0, PSA 80.78, QED 0.41
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(C)c1Cl
InChIKey: JGKXIESKLZBKHM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.98, ALogP 3.57, HBA 7, HBD 1, PSA 91.04, QED 0.39
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1C)S(=O)(=O)c1ccc(O)cc1
InChIKey: OBUMESQDCGPRDW-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.66, ALogP 1.46, HBA 7, HBD 3, PSA 119.41, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)nc(SC(Cc1ccccc1)C(=O)N1CCOC1=O)n2Cc1ccccc1
InChIKey: OVDZLEDWUIPLIL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 471.58, ALogP 5.08, HBA 6, HBD 0, PSA 64.43, QED 0.35
Compound (SMILES): O=C(COc1ccc(CCc2ccccc2)cc1)NCC1CCN(Cc2ccccc2)CC1
InChIKey: UXCXYERTOFOPQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 442.6, ALogP 4.88, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): C=CC(=O)N(C)CCOc1cnccc1-c1ccc(CN2CCN(CC3CCC3)CC2=O)c(C)c1
InChIKey: AYIZFLVMYYCAMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 476.62, ALogP 3.52, HBA 5, HBD 0, PSA 65.98, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](CS(=O)(=O)O)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: WANRIJKSHBWARM-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 566.61, ALogP 0.91, HBA 11, HBD 4, PSA 182.25, QED 0.14
Compound (SMILES): Cc1ccc2nc3c(c(Nc4[nH]nc5ncccc45)c2c1)CCCC3
InChIKey: BUHJJQVDONAZDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.41, ALogP 4.44, HBA 4, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(N3CCOC[C@H]3C)nn3c(-c4ccn[nH]4)cnc23)cn1
InChIKey: YWVSGIUSNQSLIG-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of full-length human recombinant FLAG-tagged ATR/c-Myc-tagged ATRIP using p53 as substrate incubated for 30 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.44, ALogP 2.71, HBA 7, HBD 1, PSA 84.23, QED 0.59
Compound (SMILES): CCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: PKNATFBMLCPZRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 390.49, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.63
Compound (SMILES): C=C[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SXZWTVJONJUMMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 328.33
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)Nc3ccc(F)cc3)c2)c1
InChIKey: BBDDFAGBJKUSTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.61, ALogP 6.37, HBA 6, HBD 3, PSA 93.1, QED 0.18
Compound (SMILES): CC(=O)c1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: DCDPBZIKHUEABQ-BVZFJXPGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 446.55, ALogP 4.32, HBA 6, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(N)=O)=NO2
InChIKey: KQYZOOUJAWUDAP-WCBMZHEXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 382.01, ALogP 0.89, HBA 5, HBD 2, PSA 94.14, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: OXFXDXRYRQNEOG-OCBWNBCYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 4119.7
Compound (SMILES): O=C1N[C@H](CNCC(F)(F)F)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1
InChIKey: POGZHSPPSJEBHB-URORMMCBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.67, ALogP 3.54, HBA 5, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): O=C1N[C@H](c2nnc(C(F)(F)F)o2)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1
InChIKey: MSRHKWHWIVDWRC-SDHOMARFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.64, ALogP 4.16, HBA 7, HBD 2, PSA 126.66, QED 0.44
Compound (SMILES): CN1C(=O)C2(CCCC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: ZCAXZEGVUAEBQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.48, ALogP 1.59, HBA 7, HBD 2, PSA 121.52, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2CC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: CCQVWTNATRRZII-FOKOACOQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 2086.53
Compound (SMILES): CC(C)(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: YDYJTOCZMVPNTQ-GIVYGNDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 3436 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.52, ALogP 1.83, HBA 4, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): OCCN(CCO)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: QCHVBMYVHVSEJH-OAHLLOKOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 486.2, ALogP 2.97, HBA 5, HBD 3, PSA 68.86, QED 0.46
Compound (SMILES): Cc1cccc2cc(/C=C/c3cccc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc12
InChIKey: SCZCXRALQSSFPY-MDZDMXLPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 544.62, ALogP 6.73, HBA 4, HBD 1, PSA 48.47, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NC(C1CCC1)CCO2
InChIKey: GISKHXZSGACLCD-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 435.92, ALogP 4.57, HBA 7, HBD 2, PSA 91.97, QED 0.59
Compound (SMILES): O=C(Cn1sc2ccc(F)cc2c1=O)Nc1ccccc1
InChIKey: UTKRQQYWUYPSGG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 286.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: JGYXLUNFZFTLRV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 591.51, ALogP 5.72, HBA 7, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): CNC(=N)NCCCCCC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1
InChIKey: VYOTWQHYNCAWDG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 386.45, ALogP 2.57, HBA 5, HBD 5, PSA 123.54, QED 0.21
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
InChIKey: RVZGUKSMLSUDCG-PYGAOQJHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 589.69, ALogP 1.95, HBA 7, HBD 5, PSA 180.99, QED 0.19
Compound (SMILES): CCn1c(-c2ccncc2)cc2c1CCN(C)C2=O
InChIKey: XRRPSTKWKIHULC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 255.32, ALogP 2.2, HBA 3, HBD 0, PSA 38.13, QED 0.82
Compound (SMILES): CCOC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: WHAHOHHCKQOGPL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 492.37, ALogP 6.01, HBA 4, HBD 1, PSA 71, QED 0.47
Compound (SMILES): COCC[C@H](c1ccc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2cnnn2C)cn1
InChIKey: STWDKGKUMOJUEH-QGZVFWFLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 544.38, ALogP 3.63, HBA 10, HBD 0, PSA 115.41, QED 0.22
Compound (SMILES): N#Cc1cn(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc12
InChIKey: GWEOJJABOJFGLF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.61, ALogP 5.7, HBA 4, HBD 0, PSA 35.2, QED 0.32
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(c1)OCC(=O)N2C
InChIKey: SCXSJPUPXKGLAY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.36, ALogP 3.72, HBA 5, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): CN1CCC(NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(F)cc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: CTSBSCROZNGYFP-IWTCCTBESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 7.31 nM (pChEMBL 8.140000343322754)
Descriptors: MW 449.49, ALogP 2.55, HBA 6, HBD 3, PSA 95.06, QED 0.49
Compound (SMILES): CNCc1ccc(-c2c3ncn(CC4(O)CCN(Cc5ccc(-c6ccco6)cc5Cl)CC4)c(=O)c3nn2C)cc1
InChIKey: AAQFWJNUJKNYBM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 573.1, ALogP 4.46, HBA 9, HBD 2, PSA 101.35, QED 0.28
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)cc1
InChIKey: ZIEOBOBDKBKWFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 404.45, ALogP 6.24, HBA 4, HBD 0, PSA 43.6, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCC(F)(F)CC4)cc3F)c2cc1OC
InChIKey: OQPXCQDDMDSOFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 555.56, ALogP 5.97, HBA 8, HBD 2, PSA 99.53, QED 0.28
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccn3)C2=O)cc1
InChIKey: NBUJRTVDQYEPKP-CAPFRKAQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.49, ALogP 4.12, HBA 4, HBD 2, PSA 88.32, QED 0.49
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: CNVVLEOEWMATCW-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of N-terminal MBP-tagged full length human TPH1 assessed as reduction in 5-HTP formation incubated for 5 to 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.51, ALogP 3.37, HBA 7, HBD 2, PSA 101.36, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2cnc3[nH]ccc3c2)cc1)Nc1cccc(Cl)c1
InChIKey: FLEHUCSSUVESEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.82, ALogP 5.65, HBA 3, HBD 3, PSA 79.04, QED 0.43
Compound (SMILES): O=C(NCc1cccnc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: GNYISOPTUVLGOO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 390.83, ALogP 3.36, HBA 5, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): CCCCN(CCc1c(-c2ccccc2O)[nH]c2ccccc12)CCC1CCCCCC1
InChIKey: JZLQSKALJZPJKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 432.65, ALogP 7.55, HBA 2, HBD 2, PSA 39.26, QED 0.32
Compound (SMILES): CCOc1cccc(-c2cccc(C(=O)N[C@@H](CN)c3ccccc3)c2)c1F.Cl
InChIKey: CAIRLZNPHKPHQM-BDQAORGHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 378.45, ALogP 4.32, HBA 3, HBD 2, PSA 64.35, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCN(c3ncccc3C#N)CC2)CC1
InChIKey: AMUCTWAVRKDCJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.56, ALogP 2.3, HBA 7, HBD 0, PSA 58.87, QED 0.68
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1cccc(O)c1
InChIKey: HLSFNKUQXIBNQY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 4.15, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccc(O)c(Br)c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIKey: ZZJNZJJMESWONI-JPYDVTDNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1172.93
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Sc3ncc[nH]3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: HMLSZMBWLQEIQB-RVLABJBRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 87490 nM (pChEMBL 4.059999942779541)
Descriptors: MW 666.66, ALogP 1.49, HBA 16, HBD 1, PSA 204.94, QED 0.15
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)ONC(C)C)sc2cc1OC
InChIKey: YJVAAQFMVCBCFX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells assessed as ISG pathway activation incubated for 24 hrs by Quanti-Luc or Quanti-blue reagent based luminescence assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 351.42, ALogP 3.34, HBA 7, HBD 1, PSA 73.86, QED 0.58
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc2cc(Cl)cc(-c3ccccc3OCCF)c2o1
InChIKey: KBGOFGITDNESDT-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cells using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition measured after 20 hrs by UDP-Glo glucosylceramide synthase based luminometer analysis
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 442.92, ALogP 4.93, HBA 4, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): Cc1cc(N)c(S(N)(=O)=O)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: VLDAGAZBMNMBQL-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.36, ALogP 2.55, HBA 4, HBD 3, PSA 115.28, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C2CCNCC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: QIXFKLPOAIIFGF-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.54, ALogP 4.58, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(F)c3c(=O)n2-c2cc(F)cc(F)c2)C[C@@H]2CCCC[C@@H]21
InChIKey: GXULSEQWTUDHCL-RWGOJESNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.52, ALogP 4.56, HBA 8, HBD 1, PSA 113.72, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)cc(C3CC3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: CEOSGZLTZSCDSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 565.68, ALogP 4.35, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(NC(=O)C4CC4)ccc3[nH]2)c1C
InChIKey: MBQQRHYTBKBFHD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.4, ALogP 3.73, HBA 3, HBD 3, PSA 90.64, QED 0.63
Compound (SMILES): Fc1cc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2cc1F
InChIKey: WIFCPCVOEQVWIL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.58, ALogP 6.11, HBA 3, HBD 0, PSA 11.41, QED 0.29
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C)(C(=O)NCC#N)C1
InChIKey: HSMDVOPFKVGLOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 327.39, ALogP 1.05, HBA 6, HBD 2, PSA 100.94, QED 0.81
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)C1(CCOCC1)C(=O)N2C(C)C
InChIKey: ZBJSYEADMWUGBE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 220.45 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.45, ALogP 2.37, HBA 8, HBD 1, PSA 97.54, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(C)=O
InChIKey: PNFIBMZDBWSGDW-GJZGRUSLSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.39, ALogP 1.74, HBA 7, HBD 4, PSA 127.53, QED 0.47
Compound (SMILES): CN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CNCC5)cc23)cc1
InChIKey: REEVBWPJNIFJCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.49, ALogP 4.24, HBA 3, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)cc(Cl)c4)cc3c2n1C1CCN(C)CC1
InChIKey: BWHJBTBYXIFILP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 425.36, ALogP 6.13, HBA 4, HBD 0, PSA 33.95, QED 0.39
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
InChIKey: QIGXDTIBFTWEBM-VUIPDPFBSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1059.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc3ccccc23)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: LXJKCTXIMVDZAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.79, ALogP 6.89, HBA 6, HBD 1, PSA 80.47, QED 0.16
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(OC(C)C)cc4)nn3)cc2)C1
InChIKey: BFAOLCVBOCNNPG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.49, ALogP 3.33, HBA 7, HBD 0, PSA 69.48, QED 0.56
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(N(C)C)ccc2O)nn1)Cc1ccccc1N(C)C
InChIKey: JVTRWMRIHNGCQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 491.68, ALogP 5.44, HBA 7, HBD 1, PSA 64.96, QED 0.3
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CC[C@H](O)C4)cc3)c21
InChIKey: PIRGEZVLHMAHMJ-HNNXBMFYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 450.45, ALogP 3.22, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: HEIULCYHGQJJBH-GOTSBHOMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 501.22
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cc[nH]c12
InChIKey: ZPXVKZAEKUZPCK-SECBINFHSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.39, ALogP 3.32, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): O=C(CCn1ccccc1=O)NCc1ccccc1
InChIKey: LQBXXGYUJLDSIH-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human spleen 20S immuno proteosome beta1i subunit assessed as substrate hydrolysis using Ac-Pro-Ala-Leu-AMC as fluorogenic substrate by fluorescence based assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 256.3, ALogP 1.55, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1N(C)C
InChIKey: ZOCXVCOTEQNLRI-VZUCSPMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 297.35, ALogP 3.36, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(C(=O)OC)C[C@H]12
InChIKey: OXHKHNQYCDYUIU-IDGBQWIPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 459.92, ALogP 1.44, HBA 10, HBD 3, PSA 122.39, QED 0.4
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CC[C@@H](C(C)(C)O)C4)cnc3C(F)(F)F)n2)cn1
InChIKey: VNRCXZCFCYFZQN-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.49, ALogP 3.75, HBA 7, HBD 2, PSA 96.17, QED 0.58
Compound (SMILES): CCCn1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: AUMWRYOMDFANOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 255.32, ALogP 2.25, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=c1oc2cc(-c3c[nH]c4ncccc34)ccc2n1Cc1ccc(F)cc1
InChIKey: DBAFYKZQAVHNOQ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 359.36, ALogP 4.33, HBA 4, HBD 1, PSA 63.82, QED 0.52