lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2nc(N)c(Oc3ccccc3OC)c(OCCO)n2)c1
InChIKey: ZLXJVAMBNIQAME-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.4, ALogP 2.91, HBA 8, HBD 2, PSA 108.95, QED 0.61
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: KDSLANAJQYLHMO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 582.71, ALogP 3.05, HBA 9, HBD 3, PSA 142.62, QED 0.42
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NCC(C)C)nc(Nc2ccc(C#N)cc2)n1
InChIKey: SBAGXGKJINQKHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.56, ALogP 5.99, HBA 9, HBD 2, PSA 125.11, QED 0.29
Compound (SMILES): COc1cc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)c(=O)c2cc1OC
InChIKey: JORPLWVZALZASZ-HJZHLRNFSA-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 6.300000190734863)
Descriptors: MW 524.7, ALogP 5.15, HBA 6, HBD 1, PSA 81, QED 0.54
Compound (SMILES): CC1C(C(F)(F)F)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
InChIKey: VFFIBLQLMRYYPQ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 593.57, ALogP 5.28, HBA 6, HBD 0, PSA 63.49, QED 0.36
Compound (SMILES): N=C(NCCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc(Br)cc12
InChIKey: WBCXQJRMQBQVQB-BHGWPJFGSA-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 = 5236 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.73, ALogP 4.27, HBA 2, HBD 4, PSA 76.06, QED 0.28
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCCC2
InChIKey: IICLLORKIBGTLS-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 378.49, ALogP 4.75, HBA 4, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3c(OCC4CC4)ccnc3c2)[C@@H](O)[C@H]1O
InChIKey: XXJCRDBLWRQJKP-UMWDTMKUSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 3.27, HBA 8, HBD 3, PSA 119.31, QED 0.39
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NC(=O)c4ccccc4)nc32)CC1
InChIKey: FFQVBAFMKLMFQJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 505.67, ALogP 2.25, HBA 9, HBD 1, PSA 85.66, QED 0.47
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc(CN5CCOCC5)c(N)c4)c3)c3ncnc(N)c23)n1
InChIKey: JNTQRBYDHNFTOF-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 511.59, ALogP 2.79, HBA 11, HBD 2, PSA 135.16, QED 0.32
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCN(C)C
InChIKey: SFAXVTYYGUPAHZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 472.63, ALogP 2.84, HBA 7, HBD 1, PSA 75.1, QED 0.51
Compound (SMILES): CCc1cc(N(C)C2CC2)c2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: JIARTWJLKZEQSP-RBZQAINGSA-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 474.57, ALogP 3.45, HBA 9, HBD 2, PSA 111.55, QED 0.42
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)cc1OC
InChIKey: VKXFJPAQDRLEKW-CDZUIXILSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 730.64, ALogP 7.22, HBA 9, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCCSSCCOC(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QTAJDNHHRKBINA-KMNWULEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human WM 266-4 cells preincubated for 30 mins followed by VN substrate addition and measured after 1 hr by crystal violet based staining method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1089.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)COCCOCCN)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: MMDHVKKLISZXPV-YDHSSHFGSA-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 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 676.62, ALogP -3.12, HBA 11, HBD 9, PSA 308.03, QED 0.04
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC[C@@H](O)C2)n1
InChIKey: BPEUQLCJGRZBPE-HXUWFJFHSA-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 544.68, ALogP 2.11, HBA 9, HBD 4, PSA 147.99, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2ccc(CN3C(=O)CSC34CCN(C(=O)CCl)CC4)o2)cc1
InChIKey: MIPLWTUPZCOJRC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.93, ALogP 3.45, HBA 5, HBD 0, PSA 77.55, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=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](CC(C)C)NC(=O)[C@H](CO)NC1=O
InChIKey: NVEUMOAVDZBVON-RUQMXQSSSA-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1432.72
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2F)CC1
InChIKey: PDXXFEZAKUZQHD-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.35, ALogP 2.19, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#N
InChIKey: WNLPWNMRUBMZBY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 2.2, HBA 7, HBD 2, PSA 120.24, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: FUPWKQSZHNEKIW-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 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 400.36, ALogP 4.33, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CN1CCC(c2ccccc2)(c2ccccc2)C1
InChIKey: FYBFKIKMIMZJGI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.35, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C#N)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: ITGCXVVHVWZESA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.93, ALogP 5.38, HBA 7, HBD 3, PSA 115.34, QED 0.36
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: HRMSQQXLVXDJAM-GSDHBNRESA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 636.04, ALogP 4.96, HBA 5, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3cccs3)n2)cc1
InChIKey: YSJPAFSCPXGJFE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.63, ALogP 6.29, HBA 8, HBD 0, PSA 62.46, QED 0.2
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@@H]1C[C@H](CCc2cc3nc(N4CCC4)ccc3cc2F)[C@@H](O)C1
InChIKey: GTXHAZNQLFORMX-ROKPMTFOSA-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 512.59, ALogP 4.04, HBA 9, HBD 2, PSA 110.91, QED 0.35
Compound (SMILES): O=C(NCc1ncc[nH]1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: AMMZLWUGBSCOAC-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 438.45, ALogP 4.86, HBA 2, HBD 3, PSA 73.57, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C[C@@H](C)O)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: YQTYRJWJKHTTFQ-WOJBJXKFSA-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 558.71, ALogP 2.77, HBA 9, HBD 3, PSA 136.99, QED 0.45
Compound (SMILES): CC(F)(F)CNC(=O)[C@@H](CC(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIKey: AZPAJNMBZHHBAB-YWZLYKJASA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 618.55, ALogP 5.77, HBA 6, HBD 3, PSA 125.8, QED 0.23
Compound (SMILES): Nc1ccc2cc(OC[C@H]3C[C@@H](n4ccc5c(NCCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)ccc2n1
InChIKey: XHCPMWMAFSTVPI-NLIITUHUSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 510.6, ALogP 3.58, HBA 9, HBD 4, PSA 131.34, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3ccc(C(=O)NCCCN(C)C)cn3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BLNZPYYVWACTDG-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 611.79, ALogP 3.6, HBA 9, HBD 3, PSA 136.63, QED 0.26
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@@H]4CN[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: GVISRHKXWJRZIX-ROXWKXMQSA-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 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: VXVNSDXGZQXERO-NXDMJTDOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1020.2
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC[C@@H](F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: HJNUXTPEZPWETG-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 590.7, ALogP 4.49, HBA 9, HBD 0, PSA 84.01, QED 0.31
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3OC(F)(F)F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: PNIJWWOEHAQXNX-SUYBVONHSA-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 611.66, ALogP 4.57, HBA 7, HBD 2, PSA 99.93, QED 0.44
Compound (SMILES): C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N(C)O[C@@H](CO)C3
InChIKey: ORJNUVVURQBJAG-ZYHUDNBSSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 471.41, ALogP 2.4, HBA 6, HBD 2, PSA 99.93, QED 0.66
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(OC(F)F)c1
InChIKey: IUCGBMHVGLDDSA-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 535.57, ALogP 2.21, HBA 7, HBD 1, PSA 97.41, QED 0.52
Compound (SMILES): Cc1nc(OCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: BWRQNVDGLTUELI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.41, ALogP 3.55, HBA 6, HBD 2, PSA 89.71, QED 0.59
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(O)c1)C(C)C)C(=O)OCC
InChIKey: HAYAMVMQJQONME-BSEKSCOCSA-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 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 521.57, ALogP 0.76, HBA 9, HBD 5, PSA 180.36, QED 0.13
Compound (SMILES): CC1(C)CCN(Cc2ccc(NCC3(O)CCN(c4cc(NCc5ccccc5)ncn4)CC3)cn2)CC1
InChIKey: GTLDMCHZRAFXCB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.71, ALogP 4.55, HBA 8, HBD 3, PSA 89.44, QED 0.38
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(O)cc4)n[nH]c3c2)cc1
InChIKey: UQFLZQOPBKGNBX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) (461 to 763 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): O=C(NCc1ccc2cc(CNC[C@H]3C[C@H]4CC[C@@H]3O4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: UJIDEHBLDUNPQS-XQFWAAQXSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 457.53, ALogP 2.76, HBA 6, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): COc1ccc(-n2ncc3c2/C(=C/CNC(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)CCC3)cn1
InChIKey: FIGGWMKRWJLMKQ-KPKJPENVSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.44, ALogP 4.05, HBA 8, HBD 2, PSA 115.21, QED 0.5
Compound (SMILES): Cl.Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C2CC2)CC3)CC1
InChIKey: PEEGOPOGGUVETF-SPDVTRLRSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.01, ALogP 3.41, HBA 9, HBD 2, PSA 114.85, QED 0.56
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NCC(F)(F)F)nc(Nc2ccc(C#N)cc2)n1
InChIKey: UQRVTGQZDWKPMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 520.47, ALogP 5.9, HBA 9, HBD 2, PSA 125.11, QED 0.29
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(OC(F)F)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: BIYKUXBSODTFQP-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 < 100 nM (pChEMBL 7)
Descriptors: MW 494.42, ALogP 4.11, HBA 6, HBD 0, PSA 69.48, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)n2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: OVYHDBBAWGWHEP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 511.5, ALogP 5.6, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C3(O)COC3)cc2)c(Cl)c1
InChIKey: IECJCBKWXXEMHA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.88, ALogP 1.86, HBA 5, HBD 3, PSA 104.73, QED 0.67
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(Cl)cccc2Br)cc1F
InChIKey: NLTHKTHENWGQEJ-JMZICWNOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 564.72, ALogP 6.12, HBA 5, HBD 3, PSA 111.45, QED 0.17
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(C(O)C3CCOCC3)c(Cl)c2C1=O
InChIKey: WFFMCEHASZDRJB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 510.42, ALogP 3.55, HBA 6, HBD 2, PSA 95.1, QED 0.64
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: STKWZWAIOPIIQM-ZCIWVVNKSA-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 504.59, ALogP 3.35, HBA 10, HBD 4, PSA 140.57, QED 0.31
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: MPRPXKJEQSGPAD-OABFTLAQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: TR-FRET Assay: 40 nL of test compounds in DMSO were added to wells in a white, 384 well microtitre plate (Greiner 784075). 2 uL STING assay buffer (PBS and 0.01% BSA) containing fluorescein labeled ligand (c[G(2′,5′)p-2′-Fluo-AHC-A(3′,5′)p]Biolog C 195, 100 nM final) and Tb labeled Streptavidin (Streptavidin-Tb cryptateCisBio 610SATLB) were added. Then 2 uL STING assay buffer containing STING protein (100 nM final) was added and the mixture was incubated at rt for 60 minutes. The plates were then read on a BMG PheraStar Plus reader (LanthaScreen module).For the assay method described above, test compound percent inhibition, at various concentrations, was calculated relative to untreated and DMSO only treated samples. Compound concentration versus percent inhibition curves were fitted to generate IC50 values. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 651.53, ALogP 2.48, HBA 15, HBD 4, PSA 204.89, QED 0.24
Compound (SMILES): O=C(CCc1c(-c2ccc(OC(F)F)cc2)[nH]c2c(F)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: PXXLOSKKHPBAPW-UZLBHIALSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 465.4, ALogP 2.62, HBA 4, HBD 4, PSA 103.45, QED 0.4
Compound (SMILES): Cc1nc(N)c2c(C#N)c(-c3cccc(F)c3F)n(C)c2n1
InChIKey: CWKHTOGLYDVYHJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 299.28, ALogP 2.68, HBA 5, HBD 1, PSA 80.52, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)c(Cl)c4)c(C4CC4)nn23)c(O)c1
InChIKey: YMBRPJLNQIBSFM-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.29, ALogP 5.12, HBA 5, HBD 2, PSA 94.18, QED 0.47
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)C(Br)=C[C@]3(C)[C@H]1CC2
InChIKey: FBRNKWMVKROLNN-VRBUCKFRSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 351.33, ALogP 5.49, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CCCCCc1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: GSRAUSBAOVXRJL-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 4.04, HBA 4, HBD 1, PSA 72.26, QED 0.77
Compound (SMILES): NC(=O)C1CCCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)C1
InChIKey: IBSJBEZUWZZXIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 615.7, ALogP 2.19, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): CN(C)c1c(C#N)c2c(N)ncnc2n1C
InChIKey: AVCXKTAKKJOBFG-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 = 3764 nM (pChEMBL 5.420000076293945)
Descriptors: MW 216.25, ALogP 0.49, HBA 6, HBD 1, PSA 83.76, QED 0.75
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: XJIKHZQKRXROPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 300.37, ALogP 4.03, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: HBOCPDRQFDLVMT-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 549.64, ALogP 3.42, HBA 8, HBD 2, PSA 115.73, QED 0.54
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cn(-c3ccccn3)nn2)cn1
InChIKey: YXTLPSCAQVIJST-GFCCVEGCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.39, ALogP 4.76, HBA 7, HBD 1, PSA 90.52, QED 0.4
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccc(Br)cc2)nc1OCCO
InChIKey: FKVIUDUVNSJZOD-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 432.27, ALogP 3.66, HBA 7, HBD 2, PSA 99.72, QED 0.59
Compound (SMILES): CC(=O)N1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIKey: VPFPCJQNTAUVAB-DGOUCMFKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 595.02, ALogP 1.23, HBA 9, HBD 3, PSA 179.72, QED 0.31
Compound (SMILES): Nc1nc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2[nH]1
InChIKey: PYOFHQAYYVSQRU-ABYLEIOUSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 478.28, ALogP 1.91, HBA 9, HBD 4, PSA 150.12, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIKey: KBWSNTCERLVXPT-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.36, ALogP 2.36, HBA 6, HBD 1, PSA 72.28, QED 0.8
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccc(F)cc4)c3n2)cn1)NO
InChIKey: JXJHJYLRNHQHGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.48, ALogP 3.96, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): C[C@H](Sc1nncn1C)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YHEDVMQTSHMXJP-NSHDSACASA-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 436.43, ALogP 4.99, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): CCN1CCN(c2nc(NCc3ccc(CN(C)C)cc3)nc3c2ncn3CCCN2CCCC2)CC1
InChIKey: VWEMXJGXMAQTMM-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.72, ALogP 3.13, HBA 9, HBD 1, PSA 68.59, QED 0.43
Compound (SMILES): O=Cc1ccc2c(n1)N(C(=O)Nc1cc(F)c(C#Cc3ccccn3)cn1)CCC2
InChIKey: LTULZFVXGMNPDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.4, ALogP 3.21, HBA 5, HBD 1, PSA 88.08, QED 0.53
Compound (SMILES): CC(C)(O)c1cccc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccccc3)[nH]c12
InChIKey: KLCAVNRTRKYHLS-GCJKJVERSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.5, ALogP 1.97, HBA 4, HBD 5, PSA 114.45, QED 0.42
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: LBOIADDVPDKMAV-YVQQOERGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1124.27
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](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)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: OLPDWLIEZYVVET-RODBUEGRSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 3598.32
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3OC3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: IHZAZMHAEDNTDW-ZBWWXOROSA-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 583.73, ALogP 4.22, HBA 7, HBD 2, PSA 99.93, QED 0.45
Compound (SMILES): OC[C@H](O)CNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: FVWUXRWBJXLEBM-HSZRJFAPSA-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 blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 624.92, ALogP 5.91, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CC3CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: FJQJURLVBWZQKF-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 546.64, ALogP 4.02, HBA 7, HBD 2, PSA 107.53, QED 0.51
Compound (SMILES): CC(Sc1nncn1C)c1cc(NC[C@H](C)O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: KAMSFNXDOCOIHG-UEWDXFNNSA-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 492.53, ALogP 4.04, HBA 8, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): Cn1ccc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)n1
InChIKey: QJMNUBMDOSFREH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human recombinant A1 adenosine receptor expressed in CHO cells incubated for 60 mins by radioligand binding competition assay
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.33, ALogP 0.47, HBA 9, HBD 1, PSA 108.92, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCCC(F)(F)C2)n1
InChIKey: OGSKJQIPZNXSJR-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 564.66, ALogP 3.39, HBA 8, HBD 3, PSA 127.76, QED 0.45
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NDQHQXALHKXAMC-TUFLPTIASA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 16108 nM (pChEMBL 4.789999961853027)
Descriptors: MW 686.8, ALogP -1.34, HBA 10, HBD 9, PSA 280.45, QED 0.05
Compound (SMILES): O=C(Nc1cccc(N2CCOCC2)n1)c1ccc(C(O)(CO)C(F)(F)F)nc1N1CCC2(CC1)CC2
InChIKey: LXBQBHZVCOAZMX-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 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.54, ALogP 2.69, HBA 8, HBD 3, PSA 111.05, QED 0.53
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC(F)(F)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: CDYJDVAFCKGHRY-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 539.55, ALogP 4.38, HBA 10, HBD 1, PSA 112.8, QED 0.33
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCCc2cnc[nH]2)n1
InChIKey: ZJECJFJNVHNEPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.35, ALogP 2.67, HBA 7, HBD 3, PSA 96.34, QED 0.59
Compound (SMILES): O=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCCC3)c12)N1CCC1
InChIKey: NHCQGSHLLJLEHP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 407.47, ALogP 3.74, HBA 6, HBD 2, PSA 90.04, QED 0.68
Compound (SMILES): CCOc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: LKASVOXYBOMEHH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 3 hrs by fluorescence based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 245.3, ALogP 3.14, HBA 3, HBD 1, PSA 42.09, QED 0.75
Compound (SMILES): CC(C)c1ccccc1-c1nc(Nc2ccccn2)c2ccccc2n1
InChIKey: SOKVSYONGHTBOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.43, ALogP 5.56, HBA 4, HBD 1, PSA 50.7, QED 0.53
Compound (SMILES): CC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OC2CN(CC(=O)NO)C2)cc1
InChIKey: FEYMPEZGDPPBFP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 443.52, ALogP 2.66, HBA 6, HBD 3, PSA 85.27, QED 0.45
Compound (SMILES): CCC(O)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: ZFAPGVNYXOYHCU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.28, ALogP 2.37, HBA 10, HBD 4, PSA 146.51, QED 0.17
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
InChIKey: ZLVKIBLQXFILMA-IKGGRYGDSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.58, ALogP 2.62, HBA 4, HBD 2, PSA 85.51, QED 0.73
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21
InChIKey: QMLFGZYEQAMKRK-SCQVZNLVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to wild-type human partial length AKT1 expressed in bacterial expression system assessed as residual binding level by Kinomescan method
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 870.45, ALogP 4.05, HBA 12, HBD 5, PSA 206.27, QED 0.09
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: IPFXGQQKDXMVOJ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 482.57, ALogP 3.37, HBA 8, HBD 2, PSA 136.06, QED 0.45