lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C1CC1c1ccc(O)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: ZYCFJHUGVWENJB-QAWQHFAHSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 549.62, ALogP 1.15, HBA 9, HBD 4, PSA 169.36, QED 0.23
Compound (SMILES): c1ccc([C@]2(CCNCc3scc4c3COC4)CCOC3(CCOC3)C2)nc1
InChIKey: IAOYZHHVWNDKPQ-ZMFCMNQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.54, ALogP 3.56, HBA 6, HBD 1, PSA 52.61, QED 0.75
Compound (SMILES): CCN1CCC(CCC(=O)c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)CC1
InChIKey: DZXZHTHCUKKYDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 392.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 525.74, ALogP 5.88, HBA 5, HBD 1, PSA 66.37, QED 0.25
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4cc(F)ccc4C(=O)NC4CCOCC4)c3)c3ncnc(N)c23)n1
InChIKey: PZLDDTHIHPGFPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 542.58, ALogP 3.43, HBA 10, HBD 2, PSA 135, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(OC(F)(F)F)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: KGBCNTOGVNRFPN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 624.62, ALogP 6.66, HBA 9, HBD 4, PSA 144.32, QED 0.19
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccsc2)[C@H]2C=C[C@@H]1C2
InChIKey: ZOGZUMFMIBABFJ-YHFSLCLQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.63, ALogP 4.27, HBA 7, HBD 3, PSA 113.24, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: FZZJTNMJYFNHHY-ORYMTKCHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 731.85, ALogP 0.61, HBA 10, HBD 5, PSA 219.74, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)O)[C@H](C)CC
InChIKey: CVEHHIIOBYKZTN-UQHRSYNHSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 spike protein receptor-binding domain by biolayer interferometry (BLI) assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 3859.35
Compound (SMILES): CCON(C)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: ITDSZDNNHJKPGA-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.83, ALogP 2.68, HBA 4, HBD 2, PSA 90.56, QED 0.8
Compound (SMILES): Fc1ccc(CCOc2cc(N3CCCCCC3)ncn2)cc1
InChIKey: RHJIAKZINYMWQJ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.39, ALogP 3.62, HBA 4, HBD 0, PSA 38.25, QED 0.84
Compound (SMILES): O=C1CCC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccccc56)c(F)c4n3)CCCN12
InChIKey: FTWYJYVSHVAPGY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.63, ALogP 4.16, HBA 8, HBD 2, PSA 103.71, QED 0.38
Compound (SMILES): CC(OC(=O)CCCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: MFEJSNOCFGDCKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of exogenous EGFR (unknown origin)
Measurement: IC50 = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 919.38, ALogP 9.22, HBA 13, HBD 1, PSA 188.21, QED 0.09
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)ccc1F
InChIKey: OYBIMVVHPOCAIA-RBJSKKJNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 527.62, ALogP 3.16, HBA 6, HBD 2, PSA 90.7, QED 0.64
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: SNXVPVGDNAIQGF-GDLZYMKVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.6, ALogP 3.55, HBA 7, HBD 2, PSA 105.92, QED 0.54
Compound (SMILES): CN(C)c1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: WAAMFRLMPUTKHA-WGQQHEPDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.47, ALogP 1.33, HBA 10, HBD 3, PSA 131.78, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(CC(CF)CF)c2c1
InChIKey: AFNXJOYPYACROJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.51, ALogP 4.85, HBA 3, HBD 2, PSA 60.05, QED 0.52
Compound (SMILES): O=c1[nH]nc(/C=C/c2cccc(O)c2)o1
InChIKey: GCFFPSXJLAJUBR-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.19, ALogP 1.24, HBA 4, HBD 2, PSA 79.12, QED 0.77
Compound (SMILES): COc1cc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)cc1NS(=O)(=O)CCO
InChIKey: PEARACQFCPCJBZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 594.69, ALogP 3.4, HBA 9, HBD 3, PSA 136.99, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3Cc2cccc(C(F)(F)F)c2)o1
InChIKey: BWRDLKUFCGFHSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.35, ALogP 3.4, HBA 7, HBD 1, PSA 99.83, QED 0.56
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: MGZMRMPXXPSDEZ-CBLPJQPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.39, ALogP -2.48, HBA 8, HBD 5, PSA 168.41, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)C(C)(C)C)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: YYKDKSHHKWAYFH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 561.7, ALogP 5.23, HBA 7, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2
InChIKey: UMZFBMAHLWQSBF-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.41, ALogP 1.5, HBA 8, HBD 1, PSA 93.88, QED 0.6
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O)N1CCC2(CC2)C1
InChIKey: NSPVJYIUPCTVQW-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 569.6, ALogP 5.52, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5cccc(N)c5)nc43)CC2)c1
InChIKey: XOSGTJKHSTWFGJ-GLRZTSSQSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.54, ALogP 4.04, HBA 8, HBD 3, PSA 133.97, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ncco1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: WQKNBHUNFMJTGK-PVFWEKFRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 517.52, ALogP 3.1, HBA 11, HBD 2, PSA 137.58, QED 0.35
Compound (SMILES): CC(C)(CO)Nc1cccc(NC(=O)c2ccc(S(=O)(=O)NC3(C)COC3)cc2N2CCC3(CC2)CC3)c1F
InChIKey: AEBKNPDOXIRDFU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 560.69, ALogP 3.71, HBA 7, HBD 4, PSA 120, QED 0.37
Compound (SMILES): COc1cc([C@H]2c3cnccc3C(=O)N3C[C@H](C(=O)c4ccccc4)NC[C@H]23)cc2c1OCO2
InChIKey: DPBAYUINKCYTAM-VIZSFHNOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 457.49, ALogP 2.63, HBA 7, HBD 1, PSA 89.99, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: UWMMYEKTDUYLTA-OPHJYBJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 809.72, ALogP -2.88, HBA 12, HBD 12, PSA 376.2, QED 0.05
Compound (SMILES): Cl.NC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1
InChIKey: PPXHBEMIUMXWGJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.72, ALogP 4.08, HBA 7, HBD 3, PSA 88.21, QED 0.31
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1Cl
InChIKey: YPESRSAERAYBLW-YRYLYKBFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.8, ALogP 3.39, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CC12CC3CC(NC(=O)Nc4ccc(F)c(F)c4F)(CC(C1)c1ccccc13)C2
InChIKey: HVUQDVOFGLGQHX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.44, ALogP 5.83, HBA 1, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NCC2(O)CC2)nc1N1CCC2(CC1)CC2
InChIKey: ZOEBQZXZENBHIZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 524.69, ALogP 4.37, HBA 7, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cccn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIKey: MCCTUJOWJHKPPP-WINIVTDRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.07, ALogP 5.44, HBA 7, HBD 1, PSA 97.94, QED 0.36
Compound (SMILES): Cc1sc2ncnc(Oc3ccccc3F)c2c1C
InChIKey: NGCDXHHOOUGDDK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 274.32, ALogP 4.24, HBA 4, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3CCN[C@@H]4C[C@@H]43)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: UCBVFFMOJIYQFE-KJYTXNCISA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC(C)CC(NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(N)=O
InChIKey: FUSIZRFTYKCJML-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 5.24, HBA 2, HBD 3, PSA 70.91, QED 0.45
Compound (SMILES): COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)n2)c(N)n1
InChIKey: JCRFLTOHIUBPBI-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate with BACE-cleavable sequence
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 501.44, ALogP 1.79, HBA 10, HBD 3, PSA 159.86, QED 0.38
Compound (SMILES): CN1CCN(c2cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5ccoc5c3)C4)c2)CC1
InChIKey: HOYXCOOTIYQCEY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.63, ALogP 2.06, HBA 7, HBD 1, PSA 97.54, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cn1)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIKey: GUESIHAGQSIQQN-MLBVKCQFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-MYC (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 496.62, ALogP 4.93, HBA 8, HBD 1, PSA 90.88, QED 0.37
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)Nc1ccc(Cl)cc1
InChIKey: PPKIPROVSKBYAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.2, ALogP 4.36, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DBVNJIZWSYAIOO-JXMROGBWSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 domain 1 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 526.57, ALogP 3.05, HBA 8, HBD 4, PSA 159.59, QED 0.16
Compound (SMILES): Oc1cccc2[nH]cc(CCN3CCC3)c12
InChIKey: PXCVJKHVIVHNMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) by calcium flux assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 216.28, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): Cn1cnnc1SC(CCO)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: MTRRAWGMRTWEPY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 437.45, ALogP 3.7, HBA 7, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)cc1
InChIKey: YUTDFQBJLVANOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): COc1ccccc1-c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIKey: WXWRMODVCNBNEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.46, ALogP 4.19, HBA 4, HBD 2, PSA 84.24, QED 0.52
Compound (SMILES): Cc1c(COc2ccc(CNCc3ccoc3)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: AQJSGRWVACQGKK-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/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 428.49, ALogP 6.03, HBA 5, HBD 1, PSA 77.54, QED 0.26
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1COc1ccc(/C=C/C(=O)O)cc1
InChIKey: ZOFFYJFCUATPDF-RUDMXATFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 437.41, ALogP 5.95, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CNC[C@@H](C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(Cl)c1
InChIKey: PJLSZNRRDHSUBL-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.01, ALogP 2.26, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): Nc1ccc2ccc(CO[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: WTNLPCXTLVTAKT-KCITZHQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.45, ALogP 1.4, HBA 9, HBD 4, PSA 145.33, QED 0.4
Compound (SMILES): COc1ccc2c(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c[nH]c2c1
InChIKey: DOVBLSMZYVQBPJ-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 4745 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.86, ALogP 3.52, HBA 3, HBD 4, PSA 85.29, QED 0.3
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: XUSYSOMVOLTYMZ-HVCNVCAESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 656.1, ALogP 4.7, HBA 7, HBD 3, PSA 139.9, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: CGSYXPCXDPYUKS-MKWZPUSRSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
UniProt: Q8Y8D7
Assay: Inhibition of His-tagged Listeria monocytogenes NADK1 in presence of glucose-6-phosphate dehydrogenase and NADP measured by spectrophotometry method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 569.54, ALogP -4, HBA 18, HBD 8, PSA 270.88, QED 0.08
Compound (SMILES): CCC(Cc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PXUSNQGSDATUKH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.42, ALogP 4.95, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3cnc5c(c3)OCCO5)C4)cccc2o1
InChIKey: SCFWBZTVFCUBIZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.52, ALogP 1.18, HBA 9, HBD 1, PSA 135.3, QED 0.53
Compound (SMILES): O=C(Nc1ccnc(N2CCC(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: SJCYCCKZLBEOHD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.64, ALogP 2.78, HBA 8, HBD 3, PSA 127.76, QED 0.47
Compound (SMILES): O=C(NCc1ccco1)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: BKLWKSOVNVNFRX-PPUGGXLSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.42, ALogP 6.02, HBA 3, HBD 2, PSA 67.26, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2cncc(C(=O)NCCN(C)C)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BVYLNQRZZUYRSA-INIZCTEOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 561.99, ALogP 4.47, HBA 5, HBD 3, PSA 103.43, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)c(CN(CCc1ccc(-c3ccccc3)cc1)Cc1ccccc1)cn2CC(C)C
InChIKey: ZFQRGEMWCNRJRB-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 spike glycoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 530.71, ALogP 8, HBA 4, HBD 0, PSA 34.47, QED 0.16
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: SVNVRTXCUPMVIY-MLAKCTNMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 542.68, ALogP 4.49, HBA 6, HBD 1, PSA 87.9, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc(SCC(=O)c3ccccc3)n2)cc1
InChIKey: QGDAKQINNRGDQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.58, ALogP 4.51, HBA 7, HBD 2, PSA 115.04, QED 0.22
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCN(C)CC3)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: DTCKZEOQLZMYOD-KWXDVARASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 616.85, ALogP 5.03, HBA 6, HBD 1, PSA 86.09, QED 0.47
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(N2CCN(C(=O)c3cccc(C)c3)CC2)c1
InChIKey: MXUIFIWRAXJOQB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.75, ALogP 5.14, HBA 6, HBD 1, PSA 99.26, QED 0.3
Compound (SMILES): COc1cc2cc[nH]c2cc1-c1ccncc1
InChIKey: CCGSQZWVGGCGET-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2cc([C@H](C)Sc3nncn3C)ccn2)nc1C1CC1
InChIKey: SDYUJFQWKSASKR-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.5, ALogP 3.9, HBA 7, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)COC1)c1ccccc1
InChIKey: HCYGWCRNGVMSHQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 393.53, ALogP 3.02, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3s2)c(C)c1CN1CCN(C(=O)C2CCCC2)CC1
InChIKey: RWOOSELAEQLUAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 448.64, ALogP 5.49, HBA 5, HBD 1, PSA 48.47, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2cc(F)ccc2OC1O)OCc1ccccc1
InChIKey: CKTCEJXHRVPVJY-NTETXRHWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 464.49, ALogP 3.1, HBA 5, HBD 3, PSA 96.89, QED 0.5
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCCCCCC#C[Si](C)(C)C.N
InChIKey: NVPPVLKSAWGEPS-HZPIKELBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 607.85
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1
InChIKey: BRLZGRRJGHILMO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 535.62, ALogP 5.98, HBA 7, HBD 2, PSA 84.89, QED 0.3
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: VIXRRJFNXFTPNV-QCBOHVIISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 561.77, ALogP 5.35, HBA 5, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](N)C3)ccn2)c1
InChIKey: QIAOICCYHUTCIB-WMLDXEAASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.56, ALogP 2.49, HBA 8, HBD 2, PSA 119.03, QED 0.55
Compound (SMILES): O=C(NCc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1)Nc1ccc(F)cc1
InChIKey: IJZOZBHFODVLOX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): Cc1nc(C)c(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: KEWISJYKUXJWQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.44, ALogP 1.41, HBA 5, HBD 3, PSA 127.07, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCN(Cc3ccc(/C=C/C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BJYNMUDJJUQZAM-UQNWOCKMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 541.6, ALogP 4.69, HBA 6, HBD 4, PSA 124.12, QED 0.12
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@@H](F)[C@@H](F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: BILWQGUNLXJWMQ-RPWUZVMVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 561.56, ALogP 4.39, HBA 6, HBD 0, PSA 63.49, QED 0.42
Compound (SMILES): Cc1cn(C)c(SC(C)c2ccnc(NC(=O)c3ccc4ccccc4n3)c2)n1
InChIKey: LGUWQGKSACPEJK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 4.78, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)(C#N)C4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: IFAYKZWOGRZGMG-OAQYLSRUSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 564.71, ALogP 3.47, HBA 8, HBD 1, PSA 118.87, QED 0.57
Compound (SMILES): Cn1ccnc1CCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIKey: GMDCEYKQKRSCLT-KDURUIRLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 525.59, ALogP 3.99, HBA 9, HBD 2, PSA 101.22, QED 0.34
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(C(=O)NO)cc5)cc34)C21
InChIKey: NWYFPRDRKWIVDM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in Baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 486.5, ALogP 4.15, HBA 5, HBD 3, PSA 97.9, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: PNSMHVGMXQWMGI-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 583.43, ALogP 4.2, HBA 8, HBD 7, PSA 203.23, QED 0.15
Compound (SMILES): CC(C)Nc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: UZQXPHDZFUAMQS-XMMPIXPASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 438.55, ALogP 4.28, HBA 7, HBD 3, PSA 86.2, QED 0.53
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1
InChIKey: FDFLNXCZSMHYCQ-PXNSSMCTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 543.57, ALogP 4.61, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc2C(F)(F)F)CC1
InChIKey: RMRTXLQZCLZOKS-BETUJISGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 418.42, ALogP 3.76, HBA 6, HBD 4, PSA 108.72, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2cnc(S(=O)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: HUSITXPVNCBINM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 546.64, ALogP 3.98, HBA 8, HBD 1, PSA 108.39, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC[C@@H](C#N)C2)n1
InChIKey: DRCZHFCCABHTRV-FQEVSTJZSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 553.69, ALogP 2.89, HBA 9, HBD 3, PSA 151.55, QED 0.45
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(C)c4ccccc34)c3c(N)ncnc32)CC1
InChIKey: MPPPBOHWSLKOTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.62, ALogP 4.04, HBA 7, HBD 1, PSA 93.17, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: MKVWYGFIMREUPS-WIYYLYMNSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 582, ALogP 3.89, HBA 6, HBD 4, PSA 129.29, QED 0.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(C(F)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: MGOTUVGVEPCLOT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 505.62, ALogP 3.19, HBA 7, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NCc3ccc(CN4CCOCC4)cc3)ncnc12
InChIKey: XEXWXBDURHXOMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.55, ALogP 4.3, HBA 7, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCC2O
InChIKey: BXVPMFQBRUNLCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 454.64, ALogP 4.4, HBA 6, HBD 2, PSA 68.7, QED 0.7
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: KRYAHOVOJWDVHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.41, ALogP 3.14, HBA 7, HBD 2, PSA 120.24, QED 0.51
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: AMDOTTMNNWBGCT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.79, ALogP 4.57, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): CCn1nc(CC(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)c2ccccc2c1=O
InChIKey: LZDULENBVZJPOB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.79, ALogP 4.15, HBA 5, HBD 1, PSA 73.22, QED 0.67