lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2C[C@@H]3C[C@H]2CO3)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2cc[nH]c2n1
InChIKey: ZGYJAIPLWRHQQE-ROUUACIJSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 483.53, ALogP 4.61, HBA 8, HBD 2, PSA 101.6, QED 0.41
Compound (SMILES): C#Cc1cc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)ncn1
InChIKey: WGHZNZTZTWDXHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.35, ALogP 1.57, HBA 7, HBD 1, PSA 95.4, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
InChIKey: CUCLIKLMKDOFAE-PELIQRIMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 962.06, ALogP 5.3, HBA 13, HBD 5, PSA 214.43, QED 0.04
Compound (SMILES): Cc1cc(-c2cccc(F)c2)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: YCPKQVNYLIHPTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.47, ALogP 5.89, HBA 6, HBD 2, PSA 96.85, QED 0.41
Compound (SMILES): CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: UXIAMCZUNQBRTJ-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 304.37, ALogP 2.73, HBA 5, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C[C@H](C)C(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: KJYUOIUFXMFLLE-OXJNMPFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.01, ALogP 2.69, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
InChIKey: BBRDPUNQWUSDBT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.31, ALogP 4.25, HBA 2, HBD 1, PSA 52.47, QED 0.56
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: RNZTWZVDZFHMSV-ZRUQSULASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 448.32, ALogP 4.66, HBA 3, HBD 0, PSA 54.45, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1C2c1ccc(C#N)cc1
InChIKey: TYGFKZUEUOUAEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 185.92 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.43, ALogP 3.24, HBA 6, HBD 0, PSA 84.86, QED 0.63
Compound (SMILES): C/C(=N\NC(=N)N)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1
InChIKey: SIHGVQVZNJEUMV-IHXWQEJPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of soluble recombinant human furin using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate and measured by fluorescence assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 492.59, ALogP 2.24, HBA 6, HBD 8, PSA 206.72, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: GQTXDUXACYMXPD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 555.6, ALogP 3.9, HBA 6, HBD 2, PSA 80.91, QED 0.48
Compound (SMILES): O=c1[nH]c2ccsc2[nH]c1=O
InChIKey: WOQHXCRNXSUHIJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 168.18, ALogP 0.28, HBA 3, HBD 2, PSA 65.72, QED 0.55
Compound (SMILES): O=c1oc2cc(-c3cnc4[nH]ccc4c3)ccc2n1Cc1cccc(OC(F)F)c1
InChIKey: RPORMEWLUPMZMK-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 = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 407.38, ALogP 4.79, HBA 5, HBD 1, PSA 73.05, QED 0.45
Compound (SMILES): Cc1ccc(C2NCCc3sccc32)cc1
InChIKey: XWIVMJSKELKHKK-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 229.35, ALogP 3.29, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): C[C@H](NCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IJUFAKLCPMNIBZ-QESAQDPVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 619.77, ALogP -1.64, HBA 8, HBD 12, PSA 286.45, QED 0.04
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cc1
InChIKey: XIFXGXPXGJFERZ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 516.55, ALogP 4.32, HBA 8, HBD 0, PSA 76.38, QED 0.39
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)Cc6ccccc6[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: MAUDHCQAMRNUAG-UUWRZZSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 725.27, ALogP 8.24, HBA 11, HBD 2, PSA 123.56, QED 0.17
Compound (SMILES): N=C(N)NCC1CCN(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCC(=O)Nc2cccc(-c3cnco3)c2)CC1
InChIKey: DQFLGZKQGWZVON-KCHLEUMXSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to human N-terminal TEV cleavable 6His tagged p47phox (151-285 residues) assessed as dissociation rate constant by Surface plasmon resonance assay
Measurement: Kd = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 689.82, ALogP 1.75, HBA 8, HBD 4, PSA 198.27, QED 0.21
Compound (SMILES): COc1cc(OCc2ncc(-c3ccccc3)s2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PCPSEZFHNFVJFP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 490.57, ALogP 5.92, HBA 10, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): [O-][n+]1c(-c2ccc(F)cc2)nc2ccccn21
InChIKey: WINXNZODLQNKRJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.21, ALogP 1.77, HBA 3, HBD 0, PSA 44.24, QED 0.47
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(O)c1)CCC2
InChIKey: PRKVEMBABPOWOC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 627.76, ALogP 5.65, HBA 6, HBD 2, PSA 116.25, QED 0.25
Compound (SMILES): CC1(C)CCc2c(c(Br)cc3cc(-c4ccc(C(F)(F)F)cc4)c(=O)oc23)O1
InChIKey: QPMBZHNKLWSHPA-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in HEK293T cells
Measurement: EC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.25, ALogP 6.34, HBA 3, HBD 0, PSA 39.44, QED 0.4
Compound (SMILES): O=C(NCCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: SFWWAUHSADNLDY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.03, ALogP 4.84, HBA 5, HBD 3, PSA 121.8, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: SMDFMLJUIAXUPK-LQTGAOIKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 3543.18
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC1=O
InChIKey: KYNIZYCKZMOXEJ-RKNQSKIKSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 875.08, ALogP -0.06, HBA 13, HBD 10, PSA 291.27, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4ccc(C(C)C)cc4)c3c[n+]1CC2.[Br-]
InChIKey: OPSAXAVKGQEJQO-UHFFFAOYSA-M
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 470.59, ALogP 6.08, HBA 4, HBD 0, PSA 40.8, QED 0.31
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@H](COCP(=O)([O-])[O-])OCCCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: CSSKQNIICFCALC-RASHCQHBSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.26, ALogP -0.78, HBA 8, HBD 5, PSA 197.09, QED 0.22
Compound (SMILES): Cc1cccc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIKey: AUQIQAIANBTCPD-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.52, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): COc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccc(C(=O)Nc4ccccc4N)cc3)C2)N2CCN=C12
InChIKey: JRYSTMMUZUGAAW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 536.64, ALogP 3.7, HBA 7, HBD 2, PSA 103.5, QED 0.45
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RFCZYLBFJKIQNB-HLNWOGFUSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1005.15
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccccc1Br
InChIKey: MOHIRSXUNWJSRA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Ac-LRGG-ACC as substrate preincubated for 10 mins by spectrofluorometry
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.08
Compound (SMILES): N#Cc1ccc(-n2ccc(CNC(=O)c3ccc(F)nc3)n2)cc1C(F)(F)F
InChIKey: NWZRXYZHUCBGNI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 389.31, ALogP 3.23, HBA 5, HBD 1, PSA 83.6, QED 0.55
Compound (SMILES): CC[C@H](C)[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(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[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(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: AOGQPGDYNKHCHT-COSSTIFPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP-1 receptor (unknown origin) expressed in CHO-K1 cells assessed as increase in cAMP accumulation by time-resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 65.1 pmol/L (pChEMBL 10.185999870300293)
Descriptors: MW 4212.82
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)CC/C=C1\c2ccccc2COc2ccccc21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: BVICEFYKFRDYSK-IEFZNSLQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1278.26
Compound (SMILES): Nc1ccc(N2CCOCC2)cc1N1CCC2(CC1)OCCO2
InChIKey: PDDVDADVCXVVNW-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 319.41, ALogP 1.45, HBA 6, HBD 1, PSA 60.19, QED 0.83
Compound (SMILES): Cc1ccc(-c2c(CN3CCCCC3)nc3scc(C(=O)O)n23)cc1
InChIKey: PGZHYLDDJOVDMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.46, ALogP 4.06, HBA 5, HBD 1, PSA 57.84, QED 0.77
Compound (SMILES): N=C(N)NCCCCN(CCCN)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: BKVNLNYAEXQZIR-MJFSBKNWSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 436.52, ALogP -2.06, HBA 11, HBD 7, PSA 210.47, QED 0.12
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CCC(C)(C)O3)CC1
InChIKey: UITDBVOQAAFIIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 21.25 nM (pChEMBL 7.670000076293945)
Descriptors: MW 440.56, ALogP 4.13, HBA 4, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(Oc3ccccc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VFTRNEGLUGPGEU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 629.09, ALogP 8.27, HBA 7, HBD 3, PSA 96.37, QED 0.16
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C2CCN(C)CC2)CC1
InChIKey: JPXVQPFDXRYITI-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 582.7, ALogP 4.53, HBA 9, HBD 1, PSA 75.22, QED 0.37
Compound (SMILES): Cc1cc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3S(=O)(=O)C2(C)C)on1
InChIKey: JNHQLRBQNVREGU-ZIFCJYIRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.5, ALogP 0.33, HBA 9, HBD 1, PSA 145.11, QED 0.44
Compound (SMILES): Cc1[nH]cnc1CSCCNc1ncccn1
InChIKey: MNGRAPYYTJTLKV-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 249.34, ALogP 1.85, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cl.NC[C@H](NC(=O)c1cccc(-c2ccccc2Cl)c1)c1ccccc1
InChIKey: OGKUCVDOUZRMPA-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 350.85, ALogP 4.44, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): [O-][S+](c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ZATDWZVFWZZXSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to Wistar rat cortex membrane homogenate 5-HT2A receptor incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.44, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CNCCCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: IXQXBBYLUCETOA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.23, ALogP 5.71, HBA 4, HBD 1, PSA 47.04, QED 0.41
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CC3
InChIKey: JLVPPKZCHNVLJC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 318.38, ALogP 2.43, HBA 4, HBD 3, PSA 87.82, QED 0.56
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)O)c(F)c2)c1)O[C@H]1CN2CCC1CC2
InChIKey: YRIWXZWQNGVSHL-SVBPBHIXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.56, ALogP 5.01, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NC(COCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: DNZRZQNWMQKAPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 371.43, ALogP 3.85, HBA 4, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): c1ccc(-c2nnnn2CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KQWXBVOQMYQBBP-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 452.61, ALogP 4.53, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(Cl)ccc32)cc1N1CCNCC1
InChIKey: OXGVSDGHNOTTRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 455.91, ALogP 3.89, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): CC(n1c(=O)n(-c2cc(OCC(F)F)ccc2F)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O
InChIKey: HOLPMTQENLFOTG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in sf9 insect cell membrane assessed as reduction in 13C18-triolein product formation using 13C oleoyl-CoA as substrate by LC-MS/MS analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 601.62, ALogP 3.74, HBA 8, HBD 2, PSA 119.63, QED 0.38
Compound (SMILES): O=C1CC(c2ccccc2)c2cccc(N3CCCC3)c21
InChIKey: ACHNSUZRNPPIPW-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 277.37, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3cccs3)CC2)cc1O
InChIKey: WJIBYWJCKWURIE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 46.47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.47, ALogP 1.14, HBA 7, HBD 3, PSA 136.9, QED 0.63
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(I)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: DOPLNPHARZAHER-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 799.32, ALogP -1.13, HBA 19, HBD 7, PSA 316.76, QED 0.09
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCC#C)C(=O)Cc2ccsc2)cc1
InChIKey: NFZKHHVLIAEZLC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 541.09, ALogP 4.14, HBA 5, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): CCC(CC)N(CCN(C)S(=O)(=O)NC(=O)OCC(=O)O)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: ULTIWZUXAHPKII-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 854.98, ALogP 6.52, HBA 9, HBD 6, PSA 227.54, QED 0.05
Compound (SMILES): C=C1[C@@]23C(=O)O[C@H](C)[C@@]2(O)C(=O)O[C@]1(C)[C@@H](O)C1=C2CO[C@H]4CC(=O)OC(C)(C)[C@@]24CC[C@@]13C
InChIKey: KUCIXBSTGWHAFD-KGWQHKOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using beta-secretase as substrate incubated in dark for 1 hr by fluorescence based analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.51, ALogP 1.1, HBA 9, HBD 2, PSA 128.59, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nnsc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QIPWEWRMRHKRDP-VFWZBJTGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 511.78, ALogP 6.04, HBA 5, HBD 0, PSA 55.32, QED 0.46
Compound (SMILES): CCCCc1nc(C2CCN(Cc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: OWLMRISRKJELDA-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 564.13, ALogP 8.39, HBA 5, HBD 1, PSA 69.87, QED 0.2
Compound (SMILES): N#Cc1ccc(-c2cccc3c2CC(CO)c2c(-c4ccc(Br)cc4)ccc(O)c2-3)nc1
InChIKey: DUPSGOFCMVWCKS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 483.37, ALogP 6.05, HBA 4, HBD 2, PSA 77.14, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(=O)C(Cc1ccccn1)C2
InChIKey: BOZQPRFSKFDNEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 337.42, ALogP 4.01, HBA 4, HBD 0, PSA 48.42, QED 0.83
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(C)CC4)cc3)cn2c1NC(=O)OCc1ccc(C(F)(F)F)cc1
InChIKey: FTNWYJJOCRRJPU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 565.64, ALogP 6.39, HBA 6, HBD 1, PSA 62.11, QED 0.28
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1Cl
InChIKey: OMNWSABIUCCXNY-UHFFFAOYSA-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 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 428.28, ALogP 5.85, HBA 5, HBD 1, PSA 77.25, QED 0.43
Compound (SMILES): CCCCNC(=O)O[C@@H]1C[C@H]2O[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)C[C@H]2O1
InChIKey: JNVSPQRAHMQWTK-MKGMRVHHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE preincubated for 30 mins followed by substrate addition using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.45, ALogP 2.71, HBA 8, HBD 2, PSA 112.55, QED 0.37
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIKey: ZXOKHOODFVNZIC-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 548.65, ALogP 3.9, HBA 7, HBD 1, PSA 122.35, QED 0.48
Compound (SMILES): NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@@H]3SC2)cc1
InChIKey: SYLKGLMBLAAGSC-CEQIKUNHSA-O
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 533.56, ALogP -0.56, HBA 7, HBD 4, PSA 188.05, QED 0.2
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cnccc21
InChIKey: WTPQWYOTUUWXSJ-LJQANCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 1.55, HBA 6, HBD 1, PSA 68.62, QED 0.71
Compound (SMILES): Nc1nc(NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XFPTZPCTBFZTJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 554.53, ALogP 4.91, HBA 8, HBD 4, PSA 111.02, QED 0.19
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNC(C)=O)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: OIZSLHQNWGRMOZ-HNZCNSHZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 662.56, ALogP 6.55, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): Nc1nc(N2CCNCC2)cnc1-c1cccc(Cl)c1Cl
InChIKey: ZSEROHOEMZNGLU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.22, ALogP 2.44, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): COc1ccc2ncc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIKey: NVUVYQWGQSXVRH-QRTARXTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 507.51, ALogP 1.06, HBA 11, HBD 2, PSA 149.8, QED 0.5
Compound (SMILES): O=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: VPTBPTRJTATCBB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.62, ALogP 6.54, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): Cc1c(CN2CCC(c3ccc(NC(=O)/C=C/c4cccnc4)cc3)CC2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: YRQDKERWIQWQRB-OVCLIPMQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 613.76, ALogP 7.67, HBA 6, HBD 1, PSA 92.51, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIKey: RDUYQDJCABRZBE-BUVRLJJBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4677 nM (pChEMBL 5.329999923706055)
Descriptors: MW 460.52, ALogP 3.45, HBA 9, HBD 4, PSA 147.28, QED 0.23
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: XZCAFEORTLPEFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 493.51, ALogP 2.7, HBA 9, HBD 5, PSA 195.32, QED 0.27
Compound (SMILES): Cc1ccc([C@@H]2NC(=O)[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](c3ccccc3)NC2=O)cc1
InChIKey: OUNGUHWBCIUDRW-LNAXGRFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cc2F)cn1
InChIKey: NHCJHBCCHFTXFX-BTYSJIOQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.64, ALogP 3.9, HBA 5, HBD 2, PSA 85.77, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: YKAIPIVTMNXHQV-HMUQULLPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 237.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1457.65
Compound (SMILES): CC(C)Cn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: QKHPAGRKGDXRHY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 277.3, ALogP 2.46, HBA 5, HBD 0, PSA 57.01, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)nc1
InChIKey: WLFJDKIXEIPHMV-LJAQVGFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.55, ALogP 3.78, HBA 5, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): CS(=O)(=O)Cn1cc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)cn1
InChIKey: UXXZMBZFKVQQJN-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 562.47, ALogP 4.08, HBA 6, HBD 0, PSA 85.16, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)c4nccn4Cc4ccc(C(F)(F)F)cc4)s3)CC2)s1
InChIKey: BGZTVMRSKUPCTK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 11.86 nM (pChEMBL 7.929999828338623)
Descriptors: MW 668.73, ALogP 5.17, HBA 12, HBD 3, PSA 142.85, QED 0.18
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c(F)c1
InChIKey: YZHLVPGEZNIDLB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.86, ALogP 5.52, HBA 5, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC1=O
InChIKey: XXLADDZTQVLRQL-SRIROSDUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1122.49
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4nc(C)ccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: PTVQIBSBMWRMNS-OQIWPSSASA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length N-terminal nanoLuc-tagged human SIK3 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 510.96, ALogP 3.36, HBA 9, HBD 2, PSA 117.18, QED 0.42
Compound (SMILES): CCC(CC)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(OC)c1
InChIKey: LKRWMKBLRLWKPX-RGEXLXHISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 412.46, ALogP 5.36, HBA 5, HBD 2, PSA 91.58, QED 0.35
Compound (SMILES): COc1ccc(-c2cn3ccc(NCCN4CCOCC4)cc3n2)c(OC)c1
InChIKey: FTSWOFWRWXVGBP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 382.46, ALogP 2.76, HBA 7, HBD 1, PSA 60.26, QED 0.68
Compound (SMILES): O=C(NCCO)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: RVQCPGWNSUEACM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.51, ALogP 4, HBA 5, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): Nc1nnc(-c2ccccc2)cc1-c1ccccc1
InChIKey: GKXZFBBRPQIVHB-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of His-tagged SMARCA4 (unknown origin) (1448 to 1575 residues) using biotinylated ARTKQTARKSTGG-K(Ac)-APR-K(Ac)-QLAT-K(Ac)-AAR-K(Ac)-SAPGG-K as substrate incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): CC(C)(C)NC(CO)c1cc(Br)c(N)c(C#N)c1.Cl
InChIKey: DBPMBZDDBFRRFE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 852.9 nM (pChEMBL 6.070000171661377)
Descriptors: MW 312.21, ALogP 2.32, HBA 4, HBD 3, PSA 82.07, QED 0.75
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: UOTDFXYEFWAKEU-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.36, ALogP 3.58, HBA 7, HBD 3, PSA 119.63, QED 0.51
Compound (SMILES): CN(c1ccc2[nH]nc(-c3ccncc3)c2c1)c1ccc(C#N)cc1C#N
InChIKey: ONJKRTJRHHBFLC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.39, ALogP 4.14, HBA 5, HBD 1, PSA 92.39, QED 0.6
Compound (SMILES): CCCNC[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1cccc(Cl)c1F
InChIKey: LOCFRNYQGYAKHB-QGHWIGIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 662.61, ALogP 7.41, HBA 5, HBD 4, PSA 99.69, QED 0.16
Compound (SMILES): Cc1cc(C#N)ccc1Oc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RAFDSRLQUAJBGW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 326.36, ALogP 4.6, HBA 4, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: XCMIQQJEFFPRAQ-XVOCEWIJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 610.09, ALogP 3.16, HBA 12, HBD 4, PSA 151.85, QED 0.17
Compound (SMILES): CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1C(F)F
InChIKey: QHPJIUARPKBLQQ-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 369.84, ALogP 4.88, HBA 4, HBD 1, PSA 61.03, QED 0.71