lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: UCHPDMNQQMHEDL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 7.875 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.47, ALogP 3.85, HBA 7, HBD 1, PSA 50.28, QED 0.78
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(OCc3ccccc3)c2)cc1
InChIKey: DQRVEESLGDZHMJ-VOTSOKGWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Aromatase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.37, ALogP 4.85, HBA 3, HBD 2, PSA 49.69, QED 0.66
Compound (SMILES): Cc1nc(N2CCC3(CC2)OC[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl
InChIKey: UREYXGQUYJKYFC-CWTRNNRKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 0.583 nM (pChEMBL 9.229999542236328)
Descriptors: MW 437.37, ALogP 3.58, HBA 6, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: UOLDIQBSZNEWTE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 519.41, ALogP 5.13, HBA 8, HBD 2, PSA 131.3, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1-c1nnn[nH]1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: YUGDYIBOOBDLTL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal his-tagged human recombinant LSD1 using 10-acetyl-3,7-dihydroxyphenoxazine as substrate measured for 30 mins by multiplate reader analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.77, ALogP 4.75, HBA 5, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccccc4)CC3)nc12
InChIKey: WTRFJTVFKKFQSZ-LBEJWNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.44, ALogP 4.79, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): CCOC1=C(C)S(=O)(=O)c2cc3c(Nc4ccc5scnc5c4)ncnc3cc21
InChIKey: OEDSNWDVHKVQIX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.51, ALogP 4.5, HBA 8, HBD 1, PSA 94.07, QED 0.52
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2OCCN2CCOCC2)ccn1
InChIKey: ZOEPKGAWYBURFM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 413.48, ALogP 2.03, HBA 7, HBD 2, PSA 105.68, QED 0.68
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: BGTWBUGCUCWIOQ-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.36, ALogP 2.42, HBA 3, HBD 1, PSA 43.78, QED 0.95
Compound (SMILES): CC(C)(C)c1cccc(CNC(=O)[C@H](N)Cc2c[nH]cn2)c1
InChIKey: LFSYEYWUPNGARB-OAHLLOKOSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.41, ALogP 1.89, HBA 3, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3cccc(C(F)(F)F)c3)c2c1
InChIKey: LYWBJOYHKGSEPD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.4, ALogP 5.43, HBA 4, HBD 2, PSA 70.92, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Br)c(OCC)c4)nn32)CC1
InChIKey: OSSIPAJQWZLGAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.86, ALogP 4.24, HBA 6, HBD 2, PSA 102.48, QED 0.54
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)[nH]n3)cc2)CC1
InChIKey: GDQZPMWVVRASOJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 523.62, ALogP 5.37, HBA 6, HBD 3, PSA 90.87, QED 0.27
Compound (SMILES): Cc1ccnc2c(S(=O)(=O)Nc3ccccc3C#Cc3ccc(C(=O)O)nc3)cccc12
InChIKey: KEYTVFBKDMLYPC-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2ccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c(Cl)c2)cc1)N1CCCCC1
InChIKey: VCNPJQZPNQORRQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.08, ALogP 4.11, HBA 7, HBD 1, PSA 100.15, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3C(C)C)cc2)cc1
InChIKey: OWZTYLAGANWPMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.61, ALogP 5.57, HBA 5, HBD 1, PSA 81.06, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(C(F)(F)F)nc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: MVNGCPNFVZJQQK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1nnc(Sc2c(Cl)cncc2Br)s1
InChIKey: JAVNFNPYQLEMJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 515.82, ALogP 4.51, HBA 8, HBD 1, PSA 101.91, QED 0.55
Compound (SMILES): Cc1c(O)c(O)c(C=O)c2c1C(C#Cc1ccc(Br)cc1)CC2
InChIKey: JWCFITWUESCGKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.23, ALogP 4.06, HBA 3, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): CN(C)CC1CN(C(=O)CCc2cccc(C(F)(F)F)c2)CCC1(O)c1cccc(O)c1
InChIKey: BTTDVYVTDTUALJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.5, ALogP 3.64, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
InChIKey: FXIMIJCGTDGDFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.54, ALogP 2.34, HBA 8, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): Cc1c(C(=O)N[C@H](C(=O)O)C(C)(C)C)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: JKIYRMFFGIDJKG-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 5879 nM (pChEMBL 5.230000019073486)
Descriptors: MW 414.89, ALogP 3.85, HBA 5, HBD 2, PSA 89.15, QED 0.66
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Nc2ccccc2)ccc1OCc1cn(CC(=O)Nc2ccc(C)cc2)nn1
InChIKey: SXVLRNIIQPJYKA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 589.66, ALogP 5.41, HBA 9, HBD 3, PSA 122.64, QED 0.2
Compound (SMILES): Cc1c2cc(C#N)cc1NS(=O)(=O)CCCCC[C@H]1CN(CCN1C(=O)C(C)C)C2
InChIKey: BIQUXNDPKIUMDO-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 432.59, ALogP 2.85, HBA 5, HBD 1, PSA 93.51, QED 0.74
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)C(=O)N1
InChIKey: VBANCRTXJIGHRY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 485.4, ALogP 1.18, HBA 7, HBD 4, PSA 158.74, QED 0.35
Compound (SMILES): COc1ccc2nc(C(=O)Nc3cccc(C#N)c3)sc2c1
InChIKey: CDTHPLCAMHJBQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki > 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 309.35, ALogP 3.43, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: WXODWEUHUBMNAU-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 519.48, ALogP 3.88, HBA 8, HBD 0, PSA 80.04, QED 0.49
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: AVIFTUQCMKTSNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]SB269970 from human 5-HT7 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1802 nM (pChEMBL 5.739999771118164)
Descriptors: MW 615.83, ALogP 5.04, HBA 8, HBD 0, PSA 78.22, QED 0.23
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN2CCOCC2)cc1
InChIKey: LDWIIWMNVKHWOR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.63, ALogP 3.37, HBA 8, HBD 2, PSA 102.6, QED 0.34
Compound (SMILES): C(=N/Nc1nnc(-c2cccs2)c(-c2cccs2)n1)\c1cc2ccccc2[nH]1
InChIKey: VAQDGEUMJZWRKZ-CIAFOILYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.51, ALogP 5.26, HBA 7, HBD 2, PSA 78.85, QED 0.31
Compound (SMILES): C[C@@H](Nc1ncnc2c1cc(NC1CCCC1)c(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
InChIKey: KHKUKZGKUOAXPL-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.48, ALogP 4.46, HBA 7, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC4(O)CCOCC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: WAHJWJXHCSMEBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.53, ALogP 3.39, HBA 8, HBD 1, PSA 89.44, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-n2cnc3c(-c4ccc(C(=O)O)cc4)cccc32)cc1
InChIKey: QKMKERVSIZTMFP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR-LBD-GST (unknown origin) by TR-FRET assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 370.45, ALogP 5.69, HBA 3, HBD 1, PSA 55.12, QED 0.5
Compound (SMILES): Cc1cc(N2CCN(C(=O)C3CCCCC3)CC2)nc(N2CCCC2)n1
InChIKey: LZLIVRIAJKIOLI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 357.5, ALogP 2.61, HBA 5, HBD 0, PSA 52.57, QED 0.83
Compound (SMILES): CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCS(=O)(=O)CC3)n2)c1
InChIKey: IXCPIUUIBHEBPT-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 484.63, ALogP 2.27, HBA 9, HBD 2, PSA 113.25, QED 0.46
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(N2CCC[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: PURUWPLYNJDKEY-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.49, ALogP 4.79, HBA 3, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c2ncccc12
InChIKey: MENPFOQPGOROOE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.5, ALogP 4.14, HBA 5, HBD 2, PSA 105.59, QED 0.44
Compound (SMILES): COc1ccc(CO[C@H]2CCCN(Cc3ccc(C)cc3)C2)cc1F
InChIKey: BXHPZOSDEOGGRA-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 343.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5[nH]ncc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: APRMCKQFBKENDU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.02, ALogP 5.59, HBA 5, HBD 2, PSA 95.49, QED 0.31
Compound (SMILES): CN1Cc2c(ncnc2N2CCC(C)(NS(N)(=O)=O)CC2)NC1=O.Cl
InChIKey: MYZBQQRAEPMQJV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 355.42, ALogP -0.39, HBA 6, HBD 3, PSA 133.55, QED 0.68
Compound (SMILES): C[C@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O
InChIKey: NJASRIPIAOCWFU-TYQACLPBSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Inhibition of PD-L1 in mouse splenocytes assessed as increase in INFgamma release
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.34, ALogP -5.17, HBA 8, HBD 9, PSA 246.2, QED 0.17
Compound (SMILES): C[C@]12CC[C@@H]3C4CCCCC4=CC(=O)[C@H]3[C@@H]1CCC2=O
InChIKey: YRRGNZGUKMXMKK-MXDZRLJMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 27989.81 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.39, ALogP 3.7, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): O=C(c1ccc(Cn2ccnc2)cc1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: VJUJJXBZJAANPZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.48, ALogP 1.41, HBA 8, HBD 1, PSA 97.66, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: IRIKLLIKMPLYCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 430.53, ALogP 1.81, HBA 8, HBD 1, PSA 120.98, QED 0.77
Compound (SMILES): Cn1c(C(=O)NC[C@H]2CC3N=C(N)NC3[C@@H](c3c[nH]c(N)n3)[C@@H]2CNC(=O)c2cc(Br)c[nH]2)cc(Br)c1Br
InChIKey: NOOCMNMQARFFEM-PBAWDLSSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 715.25, ALogP 2.18, HBA 8, HBD 7, PSA 184.03, QED 0.2
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cnc3ccc(NCc4cccc(F)c4)nn23)CC1
InChIKey: NYDGABDPCDHSBA-QAQDUYKDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.45, ALogP 3.17, HBA 6, HBD 2, PSA 80.55, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C[N+]#N)[C@@H](C)O
InChIKey: RANKMLYVXBEWKG-ASIFKIKJSA-O
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Binding affinity to wild type recombinant Staphylococcus aureus SrtA using Dabcyl-Gln-Ala-Leu-Pro-Glu-Thr-Gly-Glu-Glu-Edans as substrate by FRET assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 559.64, ALogP 1.11, HBA 8, HBD 4, PSA 182.29, QED 0.26
Compound (SMILES): O=c1c2cncn2c2ccccc2n1Cc1cnccn1
InChIKey: BWJUKAMRQIJDQU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 277.29, ALogP 1.49, HBA 6, HBD 0, PSA 65.08, QED 0.56
Compound (SMILES): CCCCN1Cc2c(nc3ccccc3c2-c2ccccc2F)C1=O
InChIKey: GRVOHDYUUVTAIH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat brain cortex membrane incubated for 120 mins by liquid scintillation spectrometer method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.39, ALogP 4.8, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: PORNGZLSTOVPAP-QOFNKPOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1008.25
Compound (SMILES): CC(N)C(=O)NC1CSCc2cc3cc(c2)CSCC(C(=O)NC(C)C(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CSC3)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC1=O
InChIKey: KECRAMBCZUQJGL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14272
Assay: Inhibition of rat recombinant plasma kallikrein using Z-FR-AMC as substrate assessed as inhibition constant by fluorescence plate reader analysis
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1298.63
Compound (SMILES): Cc1coc2c1C(=O)c1c3c-2ccc2c3c(n1Cc1ccccc1)C(=O)CC2(C)C
InChIKey: SHCADHKWQWUKKA-UHFFFAOYSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 (unknown origin) by ELISA assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 395.46, ALogP 5.67, HBA 4, HBD 0, PSA 52.21, QED 0.39
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncccc5c4)[nH]n3)cc2)CC1
InChIKey: OZODPJCWYSRYOP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 10.33 nM (pChEMBL 7.989999771118164)
Descriptors: MW 426.52, ALogP 4.38, HBA 5, HBD 3, PSA 85.94, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: OHEGXLHHVQRNFA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.82, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Nc1nc(=S)[nH]c2c1C(c1ccc(Cl)cc1)C=C(c1cc3ccccc3oc1=O)O2
InChIKey: GYAPFWUJHNYJOH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 435.89, ALogP 5.05, HBA 6, HBD 2, PSA 94.14, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)c(Cl)cc1F
InChIKey: OLIJOFVQLRGRAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 382.82, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncn5cccc45)ccnc32)cc1
InChIKey: ZPSJYNRBQSWYJB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.34, ALogP 3.87, HBA 5, HBD 0, PSA 48.01, QED 0.49
Compound (SMILES): Cc1nc2cc(-c3cc(C(=O)N4CCOCC4)ccc3Oc3ccc(F)cc3F)ccc2[nH]c1=O
InChIKey: YNLLXPMXPHIKPT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 477.47, ALogP 4.44, HBA 5, HBD 1, PSA 84.52, QED 0.47
Compound (SMILES): C=C[C@H]1C[N+]2=C(C[C@@H]1/C(=C\OC)C(=O)OC)c1[nH]c3cccc(OC)c3c1CC2
InChIKey: VJJLRVDUFIKWCM-LEKKXJIISA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.48, ALogP 3.06, HBA 4, HBD 1, PSA 63.56, QED 0.28
Compound (SMILES): COCCOCOc1cc2c(cc1C13CC4CC(CC(C4)C1)C3)C(=O)/C(=C/c1ccc(C(=O)O)cc1)O2
InChIKey: OXEQXIOGHJWWJA-BCHBDCPOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at Gal4-RARalpha transfected in HEK293 cells assessed as atRA-induced RARalpha transactivation and measured after 6 hrs by Dual-Light chemiluminiscence assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 504.58, ALogP 5.47, HBA 6, HBD 1, PSA 91.29, QED 0.28
Compound (SMILES): CCCCc1c(C(=O)O)c2ccccc2n1S(C)(=O)=O
InChIKey: QPHDBPFTYIFBJZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 295.36, ALogP 2.49, HBA 4, HBD 1, PSA 76.37, QED 0.92
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C
InChIKey: BYPASTJUAGHHBB-XCGXVIJNSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain by ELISA assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1668.93
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCC[C@H](CS[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: HFESOQVCFZHLQA-DDXJFWSBSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 2358.22
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)/C=C/c6cccc(Cl)c6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: FPUISSWFXVCOFB-OROOYELTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 653.26, ALogP 9.14, HBA 5, HBD 0, PSA 69.67, QED 0.18
Compound (SMILES): C[C@@]12CCC[C@](C)(C(=O)O)[C@H]1CCc1cc(OCC(=O)Oc3ccccc3C(=O)O)ccc12
InChIKey: AVCKOPWSAHTNMC-MZBJOSPHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP as substrate incubated for 30 min by UV-Visible spectrophotometer assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.5, ALogP 4.46, HBA 5, HBD 2, PSA 110.13, QED 0.49
Compound (SMILES): c1cc(-c2nnc3sc(-c4ccc5[nH]cnc5c4)nn23)ccn1
InChIKey: MOJCVYWUPLTSBK-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA with 24 residues truncated from N-terminus using Abz-LPATG-Dap as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 319.35, ALogP 2.79, HBA 7, HBD 1, PSA 84.65, QED 0.54
Compound (SMILES): Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@@H](C)[C@H]2O
InChIKey: VKDMMOFAMUXTQZ-VLRRDGGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 396.44, ALogP -0.47, HBA 8, HBD 5, PSA 136.68, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc(C(N)=O)c4)c3o2)ccc1N1CCNCC1
InChIKey: CIDBZYFDDUYYLH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 443.51, ALogP 3.76, HBA 7, HBD 3, PSA 105.65, QED 0.42
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(Nc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: LYGSUULFQOJYKD-ISLYRVAYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.51, ALogP 6.61, HBA 3, HBD 2, PSA 54.26, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H]3[C@@H]4[C@H](CC[C@]5(C)C(=O)CC[C@@H]45)[C@@]4(C)CCC(=O)C=C4[C@@H]32)cc1
InChIKey: LPJXURIPMBSFDD-NVUHLXDPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 53826.98 nM (pChEMBL 4.269999980926514)
Descriptors: MW 453.6, ALogP 4.06, HBA 4, HBD 0, PSA 71.29, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCc3ccccn3)cc2o1
InChIKey: GEHNLXIJMMXQRC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 465.55, ALogP 5.53, HBA 6, HBD 2, PSA 80.41, QED 0.28
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4cccnc4)cs3)cs2)c1
InChIKey: VVOLLBMZSTWAHY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 0.551 nM (pChEMBL 9.260000228881836)
Descriptors: MW 354.44, ALogP 5.21, HBA 6, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: RKWKPORPODXCMU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.43, ALogP 4.05, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2OC)[C@H](Cc2c[nH]c3ccccc23)NC12C(=O)Nc1ccccc12
InChIKey: LTTDIGGNYFTEAC-ZFNBISBQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 599.69, ALogP 5.76, HBA 6, HBD 3, PSA 101.68, QED 0.23
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)s2)cc1
InChIKey: MAMDBBMJAYDZQJ-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Ac-Pro-Leu-Gly-SCH(CH2 CH(CH3)2)CO-Leu-Gly-OCH2CH3 as substrate preincubated of 0.5 hrs followed by substrate addition and measured after 3 hrs by fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.49, ALogP 2.84, HBA 4, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cn(-c3ccccc3)nn2)c1=O
InChIKey: CWIPEBPQVFJQPU-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using (H-Gly-Pro-AMC as substrate
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 419.49, ALogP 0.59, HBA 9, HBD 1, PSA 103.97, QED 0.61
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(N3CCOCC3)ncn2)c1
InChIKey: VYGCUQLICVIAEH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.79, ALogP 2.28, HBA 6, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(N3CCCCC3)cc2)C1=O
InChIKey: NWOOUSUSUVULHW-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 1.7 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.5, ALogP 5.01, HBA 3, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CCC(C)N(CC(=O)N(CC(N)=O)Cc1ccc(N)cc1)C(=O)CN(CCSC)C(=O)CCCCCCCCCCCCCCC(=O)N(CC(N)=O)CC(=O)N(CC(=O)O)Cc1ccccc1
InChIKey: KGTDRHYRKPROPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 953.26, ALogP 4.79, HBA 10, HBD 4, PSA 251.05, QED 0.05
Compound (SMILES): Cc1c2cc(F)cc1NS(=O)(=O)CCCCC[C@H]1CN(CCN1C(=O)C(C)C)C2
InChIKey: VXFMIUPXRHHRGD-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.57, ALogP 3.12, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC(C)[C@H](Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O
InChIKey: OTWPCOASZOFVTQ-PBXXJUDPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 516.59, ALogP 3.05, HBA 5, HBD 4, PSA 124.76, QED 0.36
Compound (SMILES): O=C(CCl)N1N=C(c2ccccc2)C[C@@H]1c1cccc2nccnc12
InChIKey: DGVUQOIRXYABFV-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.81, ALogP 3.55, HBA 4, HBD 0, PSA 58.45, QED 0.68
Compound (SMILES): O=C(Cc1csc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2ccccc2)cn1
InChIKey: MJOFWACRQRIBLW-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.51, ALogP 3.29, HBA 6, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Nc2ccccc2)ccc1OCc1cn(CC(=O)Nc2ccc(C)cc2C)nn1
InChIKey: YGEKHKDDWWDOHF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 603.68, ALogP 5.71, HBA 9, HBD 3, PSA 122.64, QED 0.19
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: PRYHOGCYPICMAJ-IRERNMKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125]IBNtxA from mouse MOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 1674.7 nM (pChEMBL 5.78000020980835)
Descriptors: MW 560.6, ALogP 1.09, HBA 10, HBD 5, PSA 171.01, QED 0.19
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: IIUMLDLNPGCAPX-GGCSJQPYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as binary complex formation by measuring dissociation constant incubated for 15 mins by fluorescence polarization-based displacement assay
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1028.26
Compound (SMILES): COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIKey: MCXVGKIGQHWUBG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.85, ALogP 5.59, HBA 5, HBD 1, PSA 64.11, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(/N=C3\NC(=O)CS3)s2)cc1
InChIKey: FWQXRJHYTOLKIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 290.37, ALogP 2.36, HBA 6, HBD 1, PSA 67.24, QED 0.92
Compound (SMILES): Cn1nc(-c2ccc(/C=N/NC(=N)N)cc2)cc1-c1ccc(/C=N/NC(=N)N)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UHOVURQYPZJSJX-OCWNPBFHSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.47, ALogP 1.39, HBA 6, HBD 6, PSA 166.34, QED 0.21
Compound (SMILES): CCCCCCC[C@@H](O)[C@H](CNP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC
InChIKey: COLUKHPRGNFQGZ-VQTJNVASSA-N
Target: Sphingomyelinase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P11889
Assay: Inhibition of Bacillus cereus SMaseC
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 451.59, ALogP 2.55, HBA 5, HBD 3, PSA 110.72, QED 0.16
Compound (SMILES): CC(C)n1cnc2ccc(-c3cc(NC(=O)c4ccc(NC5CCN(C)CC5)cc4)n[nH]3)cc21
InChIKey: PLEVEZGLRYFUGJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 457.58, ALogP 4.77, HBA 6, HBD 3, PSA 90.87, QED 0.39
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(N(C)C)cc(C(C)(C)C)c3)c2C)c1
InChIKey: LCXNQBFCGJXLDR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.54, ALogP 4.21, HBA 7, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HTNUHMZETOXFDL-FAQAHJPFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Binding affinity to ASBT (unknown origin) assessed as inhibition constant
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 554.73, ALogP 4.85, HBA 6, HBD 3, PSA 125.82, QED 0.39
Compound (SMILES): O=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)cc1
InChIKey: KKZFQKQUQDYXJJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 629.66, ALogP 5.85, HBA 8, HBD 2, PSA 135.13, QED 0.22
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: NVFSJIXJZCDICF-SRVKXCTJSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by fluorescence polarization assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.45, ALogP -1.9, HBA 7, HBD 7, PSA 210.86, QED 0.16
Compound (SMILES): O=C1NCCc2c1cnn2-c1ccnc(Cc2cc(F)cc(C(F)F)c2)c1
InChIKey: SIVTXPYULMMSLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.35, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3cc2C#N)cc1
InChIKey: HAWRYOGFNKHPCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 0, PSA 58.8, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)[C@@H]1C[C@H](NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nn2)NC(=O)COc2ccccc2)CN1)NC(=O)[C@@H]1C[C@H](NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nn2)NC(=O)COc2ccccc2)CN1)C(N)=O
InChIKey: CCOYGDGUGLMADA-DZVZFZLASA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1898.12