lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)CC1CC1
InChIKey: VRJKUOYNCACDLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 428.6, ALogP 4.28, HBA 4, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): Cn1c(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: PNMYMFZHCPARPI-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 460.97, ALogP 4.45, HBA 7, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(Cl)cc3)cc2)CCCC1.[I-]
InChIKey: CCFKQAVDSBWRIZ-UNJBJSHXSA-M
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity towards FOXM1 (unknown origin) measured by FRET assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.19, ALogP 8.78, HBA 1, HBD 0, PSA 9.23, QED 0.23
Compound (SMILES): Nc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: UBTZBLICNMGFRD-AEVYOOLXSA-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 487.31, ALogP 1.6, HBA 10, HBD 4, PSA 154.56, QED 0.34
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4c(F)cc(Cl)cc4F)C3)n2)CC1
InChIKey: UWOFEBPCXFGXOA-KRWDZBQOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 546.03, ALogP 3.65, HBA 8, HBD 3, PSA 105.31, QED 0.41
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: BQLURVNBMJCGKT-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 553.5, ALogP 4.86, HBA 4, HBD 1, PSA 69.72, QED 0.43
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(N[C@@H]3CC[C@H](O)C3)ccn2)c1
InChIKey: AEKTYMRSPUDUDR-ZTNFWEORSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 420.52, ALogP 3.13, HBA 7, HBD 3, PSA 104.96, QED 0.54
Compound (SMILES): COc1c(N2C[C@H]3C[C@H]3C2=O)ncc(C(C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)c1C
InChIKey: AESNDDHBSPWNAX-QTLYGJNZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic substrate measured by microplate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 612.01, ALogP 5.63, HBA 8, HBD 1, PSA 115.13, QED 0.27
Compound (SMILES): Cc1c[nH]nc1-c1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: LNTPUAYWCHQWJV-CYBMUJFWSA-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 481.48, ALogP 4.43, HBA 6, HBD 1, PSA 92.59, QED 0.46
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cnn(C)c3)nc(-n3ccnc3)n2)CC1
InChIKey: FQJKHXKESKWNQK-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 10 mins by fluorometry analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 425.49, ALogP 1.77, HBA 9, HBD 1, PSA 108.98, QED 0.55
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: LGISFGOFQKSPQS-LBPRGKRZSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 24250 nM (pChEMBL 4.619999885559082)
Descriptors: MW 244.3, ALogP 0.6, HBA 3, HBD 3, PSA 83.8, QED 0.72
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C(=O)OC(C)(C)C)S3(=O)=O)n2)c1
InChIKey: ZWRBBJOOCODFQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 23.33 nM (pChEMBL 7.630000114440918)
Descriptors: MW 585.71, ALogP 4.13, HBA 11, HBD 1, PSA 131.26, QED 0.34
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)ccc(OC2CC2)c1C#N
InChIKey: NPDLTEJUJAIWHQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.44, ALogP 3, HBA 7, HBD 2, PSA 122.61, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: HHJIVXLBOQLAPG-LFYBBSHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 432.47, ALogP 5.87, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4(CCCCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: IJQKOMIKVDJAJG-UHFFFAOYSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.56, ALogP 3.87, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)Cc3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: DCOHMXMOFOFZMC-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 486.53, ALogP 2.95, HBA 8, HBD 2, PSA 136.06, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)c2ccc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)c1
InChIKey: LPFHQGOVFYUYML-XQUOZVEWSA-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 523.7, ALogP 4.82, HBA 7, HBD 2, PSA 98.62, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCC2
InChIKey: CVDPSFUGGTXNPG-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 = 11890 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.41, ALogP 4.06, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccc2c(c1)Sc1cc(OC)ccc1C2NC(=O)c1ccc(C(F)F)[nH]c1=O
InChIKey: RDSIPWBINHQLSY-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 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 444.46, ALogP 4.31, HBA 5, HBD 2, PSA 80.42, QED 0.61
Compound (SMILES): Cc1cccc2cc(C(=O)Nc3cccc(N4CCOCC4)c3)[nH]c12
InChIKey: IVINCTWHMHHDDK-UHFFFAOYSA-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 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.41, ALogP 3.57, HBA 3, HBD 2, PSA 57.36, QED 0.77
Compound (SMILES): CC(=O)NCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2C1
InChIKey: KDRMMOZNQGIADC-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 420.3, ALogP 2.9, HBA 4, HBD 2, PSA 83.02, QED 0.68
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccc(Cl)cc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: XAXUQOOLGPCCJX-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 478.96, ALogP 4.59, HBA 7, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): CCn1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIKey: QIOXFJSSQRJVBQ-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 435.53, ALogP 2.04, HBA 6, HBD 1, PSA 87.54, QED 0.73
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(O[C@@H]3CC[C@@H](O)C3)ccn2)c1
InChIKey: WZDBZGPIKISDJR-ATZDWAIDSA-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 421.5, ALogP 3.1, HBA 7, HBD 2, PSA 102.16, QED 0.61
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: XZQSPHYHBYGJPB-MRXNPFEDSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 (DE3)-RIL assessed as dissociation constant by ITC assay
Measurement: Kd = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.53, ALogP 3.41, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1
InChIKey: ZRRYOAYUQRHPGL-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.32, ALogP 4.32, HBA 3, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RRYVYJBYWHJEKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 597.11, ALogP 5.42, HBA 3, HBD 1, PSA 103.72, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3cc(Cl)ccc3nc2c2ccccc12)NO
InChIKey: JYQTYKUWPAENQB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.9, ALogP 3.92, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): CC(C)C1CNCCN1C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: UICAGZWDOAZIEM-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 493.65, ALogP 2.96, HBA 6, HBD 2, PSA 90.7, QED 0.68
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: CIIVXOPXIKFBCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 400.39, ALogP 5.18, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C(=O)COc3cccnc32)C2(CCCC2)C1
InChIKey: VPVYZSGTDGVLJF-ACVCQEAVSA-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 469.63, ALogP 3.94, HBA 5, HBD 1, PSA 82.97, QED 0.71
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)O)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: PPYKBLSOHKALEJ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 501.93, ALogP 5.2, HBA 7, HBD 4, PSA 128.85, QED 0.3
Compound (SMILES): COc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.O=C([O-])C(F)(F)F
InChIKey: WOKLQUJIDOKIQH-NTISSMGPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 396.42, ALogP 2.58, HBA 6, HBD 0, PSA 58.39, QED 0.73
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(OCC=C(C)C)cc3O2)cc1
InChIKey: NOXCFNVAAYFKKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.4, ALogP 4.75, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: WJUGXVVGJBMWKY-LVWCUCSXSA-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 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 561.64, ALogP 4.45, HBA 7, HBD 3, PSA 142.24, QED 0.23
Compound (SMILES): O=C(NCC(O)CO)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: DIHGOIHHNGEQGB-OCZCAGDBSA-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 418.42, ALogP 3.22, HBA 3, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1OCc1ccccc1
InChIKey: UDDZMWUDZQHVIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 2037 nM (pChEMBL 5.690000057220459)
Descriptors: MW 694.75, ALogP 5.53, HBA 12, HBD 1, PSA 142.43, QED 0.18
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1
InChIKey: LJSVDEOHWCABIZ-OAQYLSRUSA-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 9.300999641418457)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): Cc1cccc(Sc2ccc3n[nH]c(=O)n3n2)n1
InChIKey: JQRZLEZILAUAJR-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 259.29, ALogP 1.27, HBA 6, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3(CO)CCC3)nc2N2CCC3(CC2)CC3)c1
InChIKey: ZXAHZOUKVQSQAC-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 541.72, ALogP 4.12, HBA 7, HBD 4, PSA 123.66, QED 0.4
Compound (SMILES): C=C(CCC=C(C)C)C(CC/C(C)=C/CC/C(C)=C/C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN)OC(C)=O
InChIKey: ULLRSLGSVBYVDO-XYSCWCQWSA-O
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 604.97, ALogP 6.46, HBA 4, HBD 2, PSA 81.42, QED 0.04
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(-c5ccc(C)o5)c5c(N)ncnc54)c3)cc2n1
InChIKey: QRYMNZJRRZDRGE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.53, ALogP 5.14, HBA 9, HBD 2, PSA 116.91, QED 0.34
Compound (SMILES): O=c1[nH]c2sccc2c2cc(OCc3ccccc3)ccc12
InChIKey: DQIYFADDZCXPMK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.37, ALogP 4.32, HBA 3, HBD 1, PSA 42.09, QED 0.61
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C3CC3)C2=O)c1
InChIKey: GKOCHDZBKKAYHZ-VGSWGCGISA-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 485.59, ALogP 3.41, HBA 6, HBD 1, PSA 91.56, QED 0.58
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4CCC3CC4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: XUYVUQONTLMTRE-UHFFFAOYSA-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 = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 441.54, ALogP 3.48, HBA 5, HBD 2, PSA 82.5, QED 0.5
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccn(C)n2)c1
InChIKey: AJCPVKVNILKKTL-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 324.39, ALogP 2.15, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: NYLIGQXHXGYNAU-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 557.6, ALogP 1.97, HBA 8, HBD 3, PSA 155.04, QED 0.4
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(O)cc3)nc3sccn23)n1)c1ccc(O)cc1
InChIKey: WKTMBOPITJTLSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 508.59, ALogP 3.32, HBA 10, HBD 4, PSA 141.74, QED 0.23
Compound (SMILES): CC1(F)CCN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C4(C)CC4)cc3N3CCC4(CC3)CC4)n2)CC1
InChIKey: ZLRFKMZJNQBZPT-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 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 555.72, ALogP 5.34, HBA 6, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): COc1cc(N(Cc2cccnc2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1
InChIKey: SQKLIORTIHVCKO-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 521.67, ALogP 3.03, HBA 8, HBD 1, PSA 87.99, QED 0.37
Compound (SMILES): COc1ccc(CSc2nc(Sc3nnnn3C)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: OAODDEWCCAQYKJ-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 = 31.23 nM (pChEMBL 7.5)
Descriptors: MW 537.63, ALogP 4.02, HBA 13, HBD 0, PSA 130.09, QED 0.16
Compound (SMILES): COc1ccccc1CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: MTUXUBGKJPRZCC-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 447.54, ALogP 2.84, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CCCNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: VQEDOKJXZUMPTN-ZECSIRQKSA-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 446.56, ALogP 3.3, HBA 8, HBD 4, PSA 122.11, QED 0.34
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(C4CC4)nc4ccnn34)c2)COC1
InChIKey: DZWOWXFWFJSUFS-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 429.48, ALogP 2.5, HBA 8, HBD 1, PSA 99.23, QED 0.51
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(CN2CCN(C(=O)c3ccccc3)CC2=O)C2(CCCC2)C1
InChIKey: ANPGXNFXNIYUNL-OEPVSBQMSA-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 509.57, ALogP 3.08, HBA 4, HBD 1, PSA 81.16, QED 0.66
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccc(F)cc3s2)CN1CCCc1noc2cc(F)ccc12
InChIKey: UHSHPGFICACACL-KSSFIOAISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 491.59, ALogP 4.69, HBA 6, HBD 1, PSA 75.44, QED 0.41
Compound (SMILES): Oc1ccccc1/C=N/c1ccc(Cl)c(Cl)c1
InChIKey: VWMZWOFWWGXAIA-LZYBPNLTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.13, ALogP 4.45, HBA 2, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: NEIPXWOFYVTRMC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.53, ALogP 3.36, HBA 6, HBD 2, PSA 113.94, QED 0.59
Compound (SMILES): O=C1NCCC1NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ONKQWEKXLJXNFX-NCNPBXTDSA-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 427.43, ALogP 3.75, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): COC(=O)c1cc(-c2cccnc2)c(C(F)(F)F)cc1N
InChIKey: HGGRNLRHIXDVRL-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 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 296.25, ALogP 3.14, HBA 4, HBD 1, PSA 65.21, QED 0.68
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6cc(C#N)ccc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: YZUPSADIWNIOPK-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 598.63, ALogP 4.93, HBA 7, HBD 0, PSA 87.28, QED 0.31
Compound (SMILES): Cc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIKey: VXFWYSKRDAZEEN-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 258.31, ALogP 1.88, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc(-n3ccnc3)n2)CC1
InChIKey: HZHNJDAEFNMYMR-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 10 mins by fluorometry analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.53, ALogP 3.09, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): O=C(O)c1ccc2cc(CNC(=O)c3cnn4cccnc34)oc2c1
InChIKey: XDPIWMFZKJYEJL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3cccc(CO)c3)cc2=O)C2(CCCC2)C1
InChIKey: JTHZTTOFJIMWDQ-SUYFMZKJSA-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 591.79, ALogP 4.84, HBA 6, HBD 2, PSA 103.08, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C[N+](C)(C)C)cc3)nc12.[Cl-]
InChIKey: ZBXIEZGSSPSVNJ-UHFFFAOYSA-M
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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.53, ALogP 3.62, HBA 5, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): CCCC1CC(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2O1
InChIKey: JEKJKYQVMRTLHV-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 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 394.39, ALogP 4.12, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C(C)(C)O)cc3)nccc12
InChIKey: UPFRDMLRTXJSQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 377.51, ALogP 5.3, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): CC#CCNCc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: RTLJDTSKAYUCMC-UHFFFAOYSA-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 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.45, ALogP 2.22, HBA 5, HBD 3, PSA 91.29, QED 0.34
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3Cl)cc2o1
InChIKey: QDVSNXZBIRVHPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 354.71, ALogP 5.04, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccccn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: KIXGVMKUHVKGID-XQZLXVFMSA-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 501.52, ALogP 3.34, HBA 10, HBD 3, PSA 133.23, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: KLZNUGRKUUICIU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 378.88, ALogP 3.38, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2F)nc(-n2nc(C)cc2C)n1
InChIKey: XAANKJBRZWMODN-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.78, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)Nc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: JVPSKGGRSWVYBV-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 4196 nM (pChEMBL 5.380000114440918)
Descriptors: MW 444.5, ALogP 3.35, HBA 8, HBD 2, PSA 114.91, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)C#CC
InChIKey: BNQAIVUQKMMBDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 948.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 566.67, ALogP 4.51, HBA 9, HBD 3, PSA 116.65, QED 0.18
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cccc(Cl)c2)CN1CCCc1noc2cc(F)ccc12
InChIKey: OXHUEWKMPMINSU-YOEHRIQHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 451.95, ALogP 3.99, HBA 5, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): CC(Cn1cccn1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: KMOAJHVLJGAHJV-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.55, ALogP 2.57, HBA 7, HBD 1, PSA 93.25, QED 0.6
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NCCO)cc1C2=O
InChIKey: UQRJHQIJMPIGMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.47, ALogP 3.06, HBA 5, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC3C[C@H]4CC[C@H](C3)N4C)c3ccccc3)s2)cc1OC
InChIKey: WWLARDYNKWZLHG-QIHGRTJTSA-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 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 740.71, ALogP 6.85, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)ccc23)c1
InChIKey: GWQUCROTUFQGLX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 856.95, ALogP 9.6, HBA 9, HBD 5, PSA 165.14, QED 0.05
Compound (SMILES): CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3c2C)cc1
InChIKey: GMVAILVBISMMBH-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human DDR1 (492 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 601.55, ALogP 5.64, HBA 8, HBD 4, PSA 160.93, QED 0.2
Compound (SMILES): COc1ccccc1NC12CN(C(=O)CO)CCC1=Nc1c2ccc(Cl)c1Cl
InChIKey: MCRZYNBICONWFA-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.3, ALogP 3.62, HBA 5, HBD 2, PSA 74.16, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: ZYEIOSXTPZLYKG-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 524.59, ALogP 5.35, HBA 8, HBD 4, PSA 135.09, QED 0.27
Compound (SMILES): NC(=O)c1cccc(OCc2cccc(Cl)c2)c1
InChIKey: OAXJYKCTIPZAMR-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 261.71, ALogP 3.02, HBA 2, HBD 1, PSA 52.32, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KOUJJFLKINMWCU-RGLNHWONSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 9.036 nM (pChEMBL 8.039999961853027)
Descriptors: MW 931.11, ALogP -3.47, HBA 12, HBD 15, PSA 402.26, QED 0.02
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: KBXPJSHCOSLGKK-MXBUBSDBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.45, ALogP 3.18, HBA 8, HBD 0, PSA 100.37, QED 0.3
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc2ncccc12
InChIKey: MPFQMDJRJAPSSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.39, ALogP 2.86, HBA 8, HBD 2, PSA 124.75, QED 0.49
Compound (SMILES): COc1cc(N(C(=O)NCc2ccc3[nH]cnc3c2)C2CCCCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: BKFLQHGRYMJDKY-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 542.68, ALogP 6, HBA 6, HBD 3, PSA 118.39, QED 0.2
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCN1C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: LKFJOWVEUWLXHB-UHFKCPIBSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 507.64, ALogP 2.58, HBA 6, HBD 1, PSA 98.98, QED 0.69
Compound (SMILES): Cl.O=C(CCc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: TWVYEYVFQIXGKT-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): Cn1cnc(CNC(=O)C2(C)CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)c1
InChIKey: RCLXYNLLTCKKEW-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 452.48, ALogP 5.19, HBA 3, HBD 2, PSA 62.71, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(c2ccccc2)C1=O
InChIKey: KCNQCLLNZNTDNL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.24, ALogP 3.38, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cc1ccc(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: XCRPGWIOESOCCV-OQHKLMTKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 0.894 nM (pChEMBL 9.050000190734863)
Descriptors: MW 535.38, ALogP -0.52, HBA 11, HBD 5, PSA 202.27, QED 0.2
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1.Cl
InChIKey: GIUFQWFJHXXXEQ-SWJTYIIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 4.034 nM (pChEMBL 8.390000343322754)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): N#Cc1cccc(/C=C/c2n[nH]c(=O)o2)c1
InChIKey: JRTYCOLKLXMKOC-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.2, ALogP 1.4, HBA 4, HBD 1, PSA 82.68, QED 0.82
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccccn1
InChIKey: FQGVEPGQQNEMLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.42, ALogP 4.58, HBA 4, HBD 1, PSA 50.7, QED 0.75