lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)n2)cccc1-c1ccccc1
InChIKey: IUAFGCNJVABCKG-HHHXNRCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) binding
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.58, ALogP 4.02, HBA 8, HBD 3, PSA 137.59, QED 0.25
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)[nH]n1
InChIKey: ZXDMNASVPMILEW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 560.71, ALogP 2.27, HBA 10, HBD 4, PSA 126.57, QED 0.28
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(F)cnc3Nc3ccc(C4COCCO4)cc32)OC1
InChIKey: NTBPQMAKDYFKOK-BEUBQONESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 471.53, ALogP 3.87, HBA 7, HBD 1, PSA 82.15, QED 0.72
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(N3CCC(F)(F)C3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: SKHFSJAJVTXAGN-NEKDWFFYSA-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 556.66, ALogP 2.85, HBA 7, HBD 2, PSA 93.94, QED 0.6
Compound (SMILES): CC(NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)c1ccn(C)n1
InChIKey: KXUPXWUAFMTOBM-QBIRGWOPSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 452.48, ALogP 5.36, HBA 3, HBD 2, PSA 62.71, QED 0.43
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: ILTBMRXZGBSZJA-JTSJOTPCSA-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 545.66, ALogP 3.81, HBA 6, HBD 2, PSA 90.7, QED 0.52
Compound (SMILES): Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ncccc21
InChIKey: WMOSANHURQDXDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.83, ALogP 3.36, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CCCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: BYUFXFGEEHUSRS-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 433.39, ALogP 3.87, HBA 6, HBD 1, PSA 108.21, QED 0.72
Compound (SMILES): Cc1ccc(Sc2ccc3n[nH]c(=O)n3n2)c(C)c1
InChIKey: JIEHUOGAQYQUNS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 272.33, ALogP 2.19, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: LSVAGRSGVQDPQQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccccc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)c1
InChIKey: ARCWTHGUJWBEQN-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 = 8342 nM (pChEMBL 5.079999923706055)
Descriptors: MW 561.65, ALogP 4.4, HBA 10, HBD 2, PSA 157.29, QED 0.16
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)cc1
InChIKey: WYHVLFSGMSULGK-FQEVSTJZSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 563.4, ALogP 4.73, HBA 4, HBD 3, PSA 144.26, QED 0.11
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c(-c2ccc(CC3=C(OC)CN(c4ccc5ccccc5c4)C3=O)s2)c1
InChIKey: OMBLNAUCEYVJHL-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 500.58, ALogP 4.94, HBA 6, HBD 1, PSA 88.84, QED 0.39
Compound (SMILES): N=S1(=O)CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1
InChIKey: ADGMZSKBXKXKCQ-ZTHWJXPNSA-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 611.71, ALogP 4.41, HBA 7, HBD 2, PSA 119.59, QED 0.45
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5ncc(C)nc45)C3)n2-c2ccccc2F)nc1
InChIKey: CWILLPSBEWXMPI-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 523.57, ALogP 4.79, HBA 8, HBD 1, PSA 107.71, QED 0.33
Compound (SMILES): COc1ccc(Cn2c(=O)cnc3c(-c4ccc(C)o4)nc(N)nc32)cc1
InChIKey: QIBRGLDKHPVWKT-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 363.38, ALogP 2.39, HBA 8, HBD 1, PSA 109.06, QED 0.59
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(CO)cc(CO)c2)n1
InChIKey: CGXBJJMZGIPHJS-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 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 395.46, ALogP 2.35, HBA 8, HBD 3, PSA 105.32, QED 0.59
Compound (SMILES): Cc1ccc(N(C)C2CNC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: AHSFEVIQKXHKSE-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 373.5, ALogP 4.05, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: ONYHKYPUKBSXMH-IBUACTADSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 776.54, ALogP 1.89, HBA 21, HBD 3, PSA 284.52, QED 0.15
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)CC43)c2)cn1
InChIKey: IPUJINDWAGRAHN-NKDCDXMNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 473.51, ALogP 2.7, HBA 8, HBD 2, PSA 111.72, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JWGJXJZLKYVTRZ-IEKKGHHJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1395.64
Compound (SMILES): NCCCC[C@H](N)C(=O)Oc1cc(F)ccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: OPYNOLAHBILVTC-DEOSSOPVSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 574.06, ALogP 5.1, HBA 7, HBD 3, PSA 128.5, QED 0.12
Compound (SMILES): COCCOCCc1ccccc1-c1ccc(C(=O)O)s1
InChIKey: GETJOXXJOCSIBY-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 1355000 nM (pChEMBL 2.869999885559082)
Descriptors: MW 306.38, ALogP 3.32, HBA 4, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCCCCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PZFYCJRXTNXQBS-BBACVFHCSA-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 744.94, ALogP 3.3, HBA 9, HBD 4, PSA 190.64, QED 0.28
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1
InChIKey: PAEZPZYKGQYZRL-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 469.56, ALogP 1.6, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(OC)ccc3o2)cc1
InChIKey: SYPKKUUHHMPTPA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 3.02, HBA 5, HBD 3, PSA 92.6, QED 0.41
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O
InChIKey: SJSZPSCSTHCRHG-XBSVYHDWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 650.64, ALogP 1.69, HBA 14, HBD 4, PSA 170.03, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: NJAVDBDBSBBDKS-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 560.62, ALogP 6.13, HBA 8, HBD 4, PSA 135.09, QED 0.2
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cc[nH]n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: GPZIVZOMXUPDAH-CXEBNRJLSA-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 490.5, ALogP 2.67, HBA 10, HBD 4, PSA 149.02, QED 0.28
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3OC)nc12
InChIKey: OLMFKUNTVITHEA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.43, ALogP 3.42, HBA 6, HBD 2, PSA 85.95, QED 0.64
Compound (SMILES): COc1ccccc1C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IKZKBHMPKOIKKF-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1536.79
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cn[nH]c1
InChIKey: FQEJOSANSSCJTB-RMTHQLOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2C2CC2)cc1
InChIKey: PUFFLYGGNSKHRQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA (440 to end residues) using KKKSPGEYVNIEFG as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.62, ALogP 3.19, HBA 8, HBD 3, PSA 122.47, QED 0.41
Compound (SMILES): COc1ccc2c(c1)Sc1cccnc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: RQKYMLYIAHXESR-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 433.41, ALogP 3.78, HBA 5, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccncc2N2CCC3(CC2)CC3)c1
InChIKey: XNGVDYCTNAKDRT-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 442.59, ALogP 3.79, HBA 5, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): Clc1cccc(-c2c[nH]c3nccc(N4CCOCC4)c23)c1
InChIKey: QMQJFRBEIOAQNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 313.79, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CC(Sc1nncn1C)c1cc(N)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: DVYNXBCWWDPRSG-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.45, ALogP 3.82, HBA 7, HBD 1, PSA 89.93, QED 0.63
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3C[C@H]4C[C@H]4C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: GHUSHIHROUCNKG-KDURUIRLSA-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 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 476.63, ALogP 3.75, HBA 7, HBD 3, PSA 93.62, QED 0.56
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)c1
InChIKey: ODEVQKMQWDIVBH-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 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.61, ALogP 5.02, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)NC(=O)c2ccccc2)C(=O)N1
InChIKey: CQSVVCGAAJLSRP-ZLNRFVROSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 595.68, ALogP 1.16, HBA 8, HBD 3, PSA 154.22, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CC2CC2)o1
InChIKey: WPABDQQUGWGFPI-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 297.32, ALogP 1.75, HBA 7, HBD 1, PSA 99.83, QED 0.79
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOCC12CCCCC2
InChIKey: GHTJUAUFEBJYCB-UHFFFAOYSA-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 520.67, ALogP 4.06, HBA 6, HBD 1, PSA 87.9, QED 0.66
Compound (SMILES): CC(C)(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: QMYJFAKBJFCKDD-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 466.93, ALogP 3.9, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: GONARWIQHPKBIV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 630.75, ALogP 3.38, HBA 9, HBD 2, PSA 135.22, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)[C@H]3COC[C@@H]3O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: QUHNDTCEMFYKIH-GOTSBHOMSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 591.68, ALogP 3.19, HBA 9, HBD 2, PSA 124.96, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: HQHLUAYJYWIIGD-RDUUJDEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 3740.19
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ILPXBLLFWSQTCF-LZYBPNLTSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 598.55, ALogP 5.64, HBA 7, HBD 2, PSA 96.33, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)OC
InChIKey: XAXBNJJTIITAMV-HSSPRWGWSA-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 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 293.34, ALogP 2.54, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccc(F)cc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: AJFHRDVVQUBREG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.51, ALogP 3.93, HBA 7, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4c(-c5ccccc5)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: HXIPPFSKVMDYTR-GQLUPZQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 474.6, ALogP 5.49, HBA 5, HBD 1, PSA 63.79, QED 0.29
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: WCTKAYDPLPHEHG-AWEZNQCLSA-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 30 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 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): COCCN(C)c1cccc(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4scnc4c2)C3)c1
InChIKey: OOCXQEDAHCDGFC-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 528.66, ALogP 2.26, HBA 8, HBD 1, PSA 103.28, QED 0.45
Compound (SMILES): Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NCCC(F)(F)F
InChIKey: ZICKSCRQYGDDGI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.09, ALogP 3.13, HBA 3, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): CC(C)OC(=O)OCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: UGMNVCIBNWXGKF-CLRGXQBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 894.63, ALogP 3.41, HBA 26, HBD 2, PSA 318.28, QED 0.13
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c2nc(-c3ccco3)nn12
InChIKey: GDORGFVYOGNYSG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 531.58, ALogP 3.34, HBA 11, HBD 4, PSA 178.49, QED 0.11
Compound (SMILES): Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: HHABCLGHKRXFCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.45, ALogP 5.93, HBA 7, HBD 2, PSA 99.41, QED 0.38
Compound (SMILES): COCc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: WXHBYRUPKDHTJJ-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 2.97, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): CC1(C)Cc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(F)nc54)CC3)sc2C(C)(C)N1
InChIKey: ZEOZUBCIGAUECS-TXEJJXNPSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.59, ALogP 3.53, HBA 9, HBD 3, PSA 123.64, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: LBTXEAWETVRHIF-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 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.49, ALogP 2.52, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: ISMPQYNARQTPQQ-ULMSCDGUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 424.45, ALogP 3.78, HBA 6, HBD 2, PSA 89.6, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: IZJJFUQKKZFVLH-YBVMPXGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 690.55, ALogP 0.24, HBA 20, HBD 6, PSA 269.22, QED 0.12
Compound (SMILES): C=CS(=O)(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(Cl)c1)c1cccnc1
InChIKey: VGKBGOKHQPFACK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 512.08, ALogP 5.41, HBA 4, HBD 1, PSA 79.37, QED 0.42
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCc1ccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1
InChIKey: HFEXMPQTVDGLKE-GOFCFQCBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 549.41, ALogP -0.26, HBA 11, HBD 5, PSA 202.27, QED 0.19
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12
InChIKey: KQLAFYWGFSATOQ-BGWNEDDSSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.53, ALogP 3.28, HBA 4, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): O=C(NCC1COC1)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: IOQYCGPUAYDSFL-GASCZTMLSA-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 414.43, ALogP 4.51, HBA 2, HBD 2, PSA 54.12, QED 0.65
Compound (SMILES): CN(C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)C1CCC1
InChIKey: HTOWMFUHCABOPA-UHFFFAOYSA-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 450.58, ALogP 3.51, HBA 5, HBD 1, PSA 78.67, QED 0.77
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(NC2CCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: HVKOTKWMOQSINP-CQSZACIVSA-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 470.5, ALogP 4.7, HBA 6, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5cc[nH]n5)nc43)CC2)c1
InChIKey: UJDXSVSURFGMCK-OTVXOJSOSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.49, ALogP 3.18, HBA 8, HBD 3, PSA 136.63, QED 0.44
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(CCN4CCOCC4)c3)nc(Nc3ccc(CC(=O)Nc4ccc(C)c(F)c4)cc3)n2)[nH]n1
InChIKey: XDLOBGRWHOOBIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 610.7, ALogP 4.82, HBA 10, HBD 4, PSA 137.91, QED 0.17
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: QQUIELKEKZKGMG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Tosyl-Gly-ProLys(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.53, ALogP 2.54, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]2C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N2)C(=O)O)cc1C1CCCC1
InChIKey: SZWCELKWRNLKLT-SDTBHDBTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1096.34
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCC2(CC1)CC2
InChIKey: SEEUPUQNIMMZCO-FQEVSTJZSA-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 565.64, ALogP 5.44, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: BNIKKZZSGZRBEX-ANJVHQHFSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 492.62, ALogP 1.88, HBA 4, HBD 6, PSA 163.19, QED 0.11
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)C1CCOCC1
InChIKey: NSMNQZZPPLGEIM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 23.31 nM (pChEMBL 7.630000114440918)
Descriptors: MW 956.2, ALogP 6.46, HBA 12, HBD 2, PSA 162.83, QED 0.08
Compound (SMILES): COCCN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIKey: USXARGYHIWJRJZ-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 544.66, ALogP 3.29, HBA 11, HBD 2, PSA 127.91, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2cc(F)c(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: HSGOXUNFGOEGFC-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 582.65, ALogP 3.53, HBA 8, HBD 3, PSA 127.76, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cn(C[C@@]2(O)CCN(C(=O)[C@H](CCO)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: KNFHVKLLEQLHDP-NYFMKLKXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 565.76, ALogP 4.18, HBA 6, HBD 2, PSA 103.08, QED 0.48
Compound (SMILES): Cn1c(-c2cccc(F)c2F)c(C#N)c2c(N)ncnc21
InChIKey: BGLHMMMVKDNVCA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.26, ALogP 2.37, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: FNXPPPLMRYQCIC-LQJZCPKCSA-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 = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 678.74, ALogP 5.52, HBA 9, HBD 3, PSA 175.26, QED 0.11
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4nc(C#N)cc4C(N)=N3)c2)co1
InChIKey: VDXFKYHWRXWVOF-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin)
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 393.38, ALogP 2.08, HBA 8, HBD 2, PSA 135.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: MUTHEGCRWZDDNX-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.6, ALogP 3.76, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC1=O
InChIKey: ZXRPNSVQPQPQEZ-CERUHMIASA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 3575.37
Compound (SMILES): CC(CC(F)F)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: CDFDTEINBWVJDO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 529.63, ALogP 4.03, HBA 5, HBD 1, PSA 82.85, QED 0.59
Compound (SMILES): CN(C)CCC(C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: NCNQTLANEBMAPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 567.61, ALogP 5.95, HBA 4, HBD 1, PSA 38.82, QED 0.27
Compound (SMILES): CCCCC#Cc1ccc(NC2CCN(C(=O)CN3CCOCC3)CC2)c(C(N)=O)c1
InChIKey: UAEKBIRAHWVBAW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 426.56, ALogP 2.06, HBA 5, HBD 2, PSA 87.9, QED 0.51
Compound (SMILES): CCOc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: FKFMPBPMIIRXQQ-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 465.56, ALogP 2.38, HBA 9, HBD 3, PSA 105.05, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: JSAMTSGAURNPRG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCO
InChIKey: ANLIWBJMRQBWBM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 348.45, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc(F)cc2OP(=O)([O-])[O-])n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1.[Na+].[Na+]
InChIKey: KEBAFIPTPSAAOM-UHFFFAOYSA-L
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 525.86, ALogP 5.21, HBA 5, HBD 3, PSA 116.92, QED 0.26
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](CC)CO)c2)n1)OCC
InChIKey: KTLWJJNFELXUNX-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 595.61, ALogP 4.7, HBA 11, HBD 2, PSA 155.28, QED 0.24