lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)/C=C/c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: UCBCMZCCADGGKZ-PBOULFJWSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.39, ALogP 3.51, HBA 4, HBD 4, PSA 89.79, QED 0.48
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-OLZOCXBDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: JPVJPXAQFGYJDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.47, ALogP 3.34, HBA 7, HBD 1, PSA 77.33, QED 0.59
Compound (SMILES): COc1cc2ncnc(NCc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3)c2cc1OCCCN1CCOCC1
InChIKey: NABZOYHCDFBNPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR in mouse BaF3 cells assessed as cell growth inhibition measured after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 672.79, ALogP 5.69, HBA 9, HBD 2, PSA 118.15, QED 0.15
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2cc(F)c(N3CCC4(CCOCC4)C3)c(F)c2)ccn1
InChIKey: XBRLZBYMEGPKHS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.5, ALogP 5.04, HBA 4, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): CCNc1nc(Nc2c(CC)cccc2CC)ccc1F
InChIKey: JLCMOZLBEYELOM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 287.38, ALogP 4.52, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)c3ccccc3C)c2)c1
InChIKey: WPFWZNDGBUZCPC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.57, ALogP 3.51, HBA 5, HBD 2, PSA 74.33, QED 0.55
Compound (SMILES): CC(C)(O)Cn1ncc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: HRCFERVVUBEPAE-GASCZTMLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 491.52, ALogP 3.4, HBA 9, HBD 4, PSA 130.98, QED 0.41
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNCc1ccccc1
InChIKey: GEHMLSCACFSKHU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 482.32, ALogP 2.29, HBA 5, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: FMEUTJXSLMQEMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.67, ALogP 5.18, HBA 8, HBD 5, PSA 151.13, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: DHBZIZPTHFPYRA-JTQLQIEISA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of FAM-labeled NRLLLTG binding from HspA5 (unknown origin) in presence of ATP by FP assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 309.42, ALogP 2.6, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOC(F)(F)F)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2C(F)(F)F)cc1
InChIKey: ITULOVJBTRLROY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 771.67, ALogP 5.54, HBA 12, HBD 2, PSA 141.84, QED 0.12
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1cccc(O)c1
InChIKey: UUAIBQXLWIFZEG-RBSFLKMASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.35, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.56
Compound (SMILES): Cc1ccccc1N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: XNTSAPCDDURUIB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to full-length His-tagged TEAD1 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 484.62, ALogP 5.42, HBA 3, HBD 0, PSA 57.69, QED 0.32
Compound (SMILES): O=C(c1ccsc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: JWQBEUBYLJLIMT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.92, ALogP 5.02, HBA 7, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): O=C(Nc1ccc2nc(C(F)(F)F)ccc2c1)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIKey: WVKCXMNFHUEBBE-WMLDXEAASA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 414.39, ALogP 4.24, HBA 3, HBD 2, PSA 78.09, QED 0.63
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)NCc2ccccc2)=C1C
InChIKey: QVHADTWKYRDFHM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 412.92, ALogP 3.89, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCCC3NCC1CCNC1
InChIKey: IIYLVJBNTFZJPT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by 19F- NMR analysis
Measurement: Kd = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 287.38, ALogP 2.88, HBA 2, HBD 3, PSA 39.85, QED 0.81
Compound (SMILES): COc1ccc(SC2=C(O)C(=O)c3c(O)cccc3C2=O)cc1
InChIKey: NFOJKEQAVVCRTB-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.35, ALogP 3.34, HBA 6, HBD 2, PSA 83.83, QED 0.9
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)C1CCC1)C2(C)C
InChIKey: QADRLUSHUQCCOO-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.59, ALogP 4.27, HBA 5, HBD 1, PSA 74.35, QED 0.63
Compound (SMILES): O=C(NO)c1cccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)c1
InChIKey: ZZGAAQVFOFCQOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.74, ALogP 1.51, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c/c(=N\O)c4ccc(C)cc4o3)CC2)cc1
InChIKey: DZKJHLUPSKWTDU-FCDQGJHFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 457.51, ALogP 2.19, HBA 7, HBD 1, PSA 112.65, QED 0.47
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1
InChIKey: WDOIGTLGPBWFKJ-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 525.68, ALogP 2.75, HBA 11, HBD 2, PSA 129.65, QED 0.48
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3C(F)(F)F)cc2/C1=C/c1ccc[nH]1
InChIKey: WBCCKYIGQSSQKP-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.36, ALogP 5.28, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@]1(c2ccc(OC(F)(F)F)cc2)C[C@H](F)C1
InChIKey: ZGOXWKPHAZJZFU-WYSJICDVSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.44, ALogP 1.94, HBA 4, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: XGPRLEKTYQXYJZ-KSIOIDCCSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1712.99
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cnc3n2)c1Cl
InChIKey: XNIYTWAJXXHCLG-JOCHJYFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.04, ALogP 4.65, HBA 8, HBD 2, PSA 106.84, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4ncoc4c3)c3ccccc3n2)n1
InChIKey: YNNLGJHOCZUVKL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.39, ALogP 4.89, HBA 6, HBD 1, PSA 76.73, QED 0.5
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccc4ccccc4c3)nc2c1F
InChIKey: DOPHVIBXJOSQHB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.52, ALogP 4.57, HBA 8, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): COc1cccc(F)c1-c1ccc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2c1
InChIKey: USYLAYUEDPUZNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.54, ALogP 6, HBA 5, HBD 1, PSA 50.28, QED 0.41
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccc(CN(C)C)c5)cccc34)CC2)s1
InChIKey: IDLJSUGSFVPEFU-FQEVSTJZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 638.82, ALogP 4.11, HBA 11, HBD 2, PSA 132.89, QED 0.26
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)NCc3cn4cc(CNCC5CCCCC5)ccc4n3)oc2c1
InChIKey: OMNAJGSZXAXEGC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 458.56, ALogP 4.35, HBA 6, HBD 2, PSA 88.64, QED 0.43
Compound (SMILES): Cc1cccc2c1OCCC2O
InChIKey: QHICYGQJHBFCPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 164.2, ALogP 1.81, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccc(Cl)cc3)O2)nc(N2CCOCC2)n1
InChIKey: FJMQVZDOLVTKPB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.93, ALogP 3.52, HBA 9, HBD 2, PSA 110.78, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Oc3c(Cl)cccc3C(F)(F)F)n2)cc1
InChIKey: GNWCQWUZFFCCOX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 145.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 516.86, ALogP 6.45, HBA 7, HBD 2, PSA 106.46, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)O)cc1
InChIKey: ZFFCQLHVQDBQGQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.42, ALogP 3.31, HBA 5, HBD 2, PSA 96.36, QED 0.7
Compound (SMILES): [2H]C([2H])(O)[C@@H](Nc1nc(Nc2ccc3c(c2)C(C)(C)NC3=O)ncc1-c1nnco1)c1ccccc1
InChIKey: CQWHHDBVZNRZBG-QLGZCVRESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.49, ALogP 3.39, HBA 9, HBD 4, PSA 138.09, QED 0.33
Compound (SMILES): CN(C)[C@H](CNC(=O)[C@H]1C[C@@]1(C)c1ccccc1)Cc1ccc(O)cc1
InChIKey: OHCSLZBJYLQKQX-DWLFOUALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.48, ALogP 2.96, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)C4CC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: JSSHFFRYSLKRJJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 454.34, ALogP 5.37, HBA 5, HBD 3, PSA 104.31, QED 0.46
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: GOKPVSCEUDVFEZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 303.37, ALogP 3.64, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): COc1ccc(C2(c3nc(NCCN)c4ccc(N5CCN(C(C)=O)CC5)cc4n3)CC2)cc1
InChIKey: WBQVPPQTLUULPF-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.58, ALogP 2.76, HBA 7, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1
InChIKey: SWRRUGVQUXSISY-JYFHCDHNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 527.59, ALogP 3.88, HBA 5, HBD 2, PSA 87.74, QED 0.46
Compound (SMILES): Nc1ccc(CCn2ccnc2C(=O)O)cc1
InChIKey: CDCBKQNZDNDIIS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.41, HBA 4, HBD 2, PSA 81.14, QED 0.78
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1cnc(C(F)(F)F)s1
InChIKey: NPIHLOOJFZHUPU-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.39, ALogP 4.19, HBA 6, HBD 2, PSA 107.88, QED 0.42
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-n4ccc(-c5ccc(F)cc5)n4)n3)ccc21
InChIKey: NNMVJLLJHTYUDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.51, ALogP 4.73, HBA 7, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: GYRJFKFZTHWZOR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 501.02, ALogP 3.75, HBA 8, HBD 6, PSA 136.12, QED 0.16
Compound (SMILES): O=C(Nc1ccncc1)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: CYBASULCXLWOAP-GOTSBHOMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 545.98, ALogP 4.55, HBA 7, HBD 5, PSA 143.22, QED 0.23
Compound (SMILES): C=C[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: ZPJIXHWWMIVZFS-YZGZBPNOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.62, ALogP 4, HBA 4, HBD 4, PSA 97.99, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MQJNLDGXLZIYMY-NNNMOVKDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 3282.74
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccccc2C(C)C)s1
InChIKey: QMOIFEXDGOCFIT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.46, ALogP 4.29, HBA 6, HBD 1, PSA 77, QED 0.73
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: APRISMBLHDEWEV-SQCBCDKRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 109.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.61, ALogP 2.14, HBA 11, HBD 4, PSA 144.01, QED 0.23
Compound (SMILES): C=C(C)[C@H](CCC(C)=O)[C@@H]1c2c(cc(CCCCC)c(C(=O)O)c2O)O[C@@H]1O
InChIKey: WLIVEALPSYDFKF-REDKUUPNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.48, ALogP 4.18, HBA 5, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(C(=O)OC)c2)=C1C
InChIKey: GLJHNGGXVZNBGA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.94, ALogP 4.11, HBA 6, HBD 0, PSA 82.14, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(/N=N\c3ccccc3)cc2)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MXEHDKLYMJUVMQ-QDRAISBUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human Oxytocin receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1161.38
Compound (SMILES): CCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: HZEYPEKTIHKJBL-CAQMSIDYSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 388.64, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): C[C@H]1CC[C@@H](N)CN1c1ncnc2[nH]c(Cl)c(-c3cccc(C#N)c3)c12
InChIKey: IWFMUUASEIUTAN-SMDDNHRTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.86, ALogP 3.47, HBA 5, HBD 2, PSA 94.62, QED 0.72
Compound (SMILES): O=C(O)c1ccc2ccc3c(c2n1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1-3
InChIKey: UYVPXCNOMCMGIC-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.33, ALogP 3.73, HBA 4, HBD 2, PSA 96.36, QED 0.66
Compound (SMILES): CCC(=O)N(CC(CC)N1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: MJNMDIQBNHGQMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 254.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 366.51, ALogP 3.43, HBA 4, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): CC1=CCC(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIKey: JPUWGSQNQOXOBU-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.57, ALogP 3.37, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4nn(C)nc4c3)c3ccccc3n2)n1
InChIKey: XFAIXIMYWBOGBV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 367.42, ALogP 4.03, HBA 7, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccccc3)n2)cc1OC
InChIKey: JLQWJEPJTJZKBD-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.38, ALogP 2.73, HBA 6, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccccc1
InChIKey: HWQDMPMSOWDUDB-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 440.92, ALogP 2.91, HBA 8, HBD 1, PSA 89.98, QED 0.45
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: TUROMDAKFFLACO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 512.53, ALogP 3.18, HBA 7, HBD 1, PSA 130.68, QED 0.31
Compound (SMILES): Cn1cc(CCN(c2ccc(C#N)cc2)n2cnnc2)c2cc(O)ccc21
InChIKey: ZOJZPROOIZVJLH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 358.41, ALogP 2.86, HBA 7, HBD 1, PSA 82.9, QED 0.59
Compound (SMILES): O=C(Nc1cncs1)c1ccnc(-n2ccnc2)n1
InChIKey: AERCLKWEIBCBDN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 272.29, ALogP 1.37, HBA 7, HBD 1, PSA 85.59, QED 0.78
Compound (SMILES): CC[C@@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: MSEUXDURDLCFJP-OIZSKWIUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): C#CCN(C)CCCOc1cc(N(C)C(=O)c2cc(C(C)C)c(O)cc2O)ccc1Cl
InChIKey: SUFABIQWUZKBOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.96, ALogP 4.49, HBA 5, HBD 2, PSA 73.24, QED 0.44
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)cc1F
InChIKey: KEGLNBCLJXFLRV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.31, ALogP 2, HBA 6, HBD 2, PSA 117.96, QED 0.68
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@H]3OC)cnn12
InChIKey: UACFRVQSXPAUJZ-HZPDHXFCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.72, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: XKMBEAKKWBHVCG-PUZSIGLKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 2158.57
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCC3)c[nH]c12
InChIKey: KGJOXAHHYIGDDO-MCXQERHISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 553.7, ALogP 4.89, HBA 5, HBD 4, PSA 97.82, QED 0.36
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: CPEPQCMLINGXPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 431.51, ALogP 1.51, HBA 5, HBD 2, PSA 118.8, QED 0.72
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: YGKZKTMTTJTXRK-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 505.52, ALogP 4.38, HBA 6, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(C4=CCNCC4)nc4ccccc4c32)c1
InChIKey: JVVQWHRJGWEGOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 373.89, ALogP 5.27, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccccc3)c2)cc1F
InChIKey: YAFXEPFHOQFAAS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 274.3, ALogP 4.43, HBA 2, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4c(F)cccc4C(F)(F)F)C3)C[C@H]2N1
InChIKey: JFVCHTHNSGAFJV-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)cc1
InChIKey: JBOKBLSWHXNCMS-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 247.25, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): Cc1nn(-c2ccc(OCCC(C)C)c(C#N)c2)nc1C(=O)O
InChIKey: QJSBWOAWSFWEHT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate pre incubated for 5 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 314.35, ALogP 2.57, HBA 6, HBD 1, PSA 101.03, QED 0.88
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cn(C)nc5C(F)(F)F)cccc34)CC2)s1
InChIKey: XXIJVHQIPGRQNK-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 653.71, ALogP 3.8, HBA 12, HBD 2, PSA 147.47, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3)C2)nc1
InChIKey: RURNFMSWOBQBQV-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): O=C(NCc1cn2cc(CNc3cccc(Cl)c3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: DLDTUHFMTMMBIW-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 458.91, ALogP 3.54, HBA 7, HBD 2, PSA 92.8, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SLIGWEYFJCBCRE-IRPFYBJNSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1817.11
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CNCC(F)(F)F)cc2n1
InChIKey: NEOUIASYWBDWHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 377.34, ALogP 3.79, HBA 3, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)N(c1ccc3[nH]nc(C4CC4)c3c1)C2=O
InChIKey: XDMWFDLPGWBNHX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 > 7600 nM (pChEMBL 5.11899995803833)
Descriptors: MW 328.33, ALogP 3.11, HBA 4, HBD 1, PSA 89.85, QED 0.73
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: JAFMBLQXRXYWQM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.51, ALogP 3.11, HBA 8, HBD 3, PSA 126.02, QED 0.33
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C23CCN(CC2)CC3)c2ccccc12
InChIKey: HQAVYRTVKXSYHH-HXUWFJFHSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.63, ALogP 4.55, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): c1cnc2[nH]c(-c3ccc4c(c3)CCCO4)cc2c1
InChIKey: NNUHXRHOEBFVQR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 250.3, ALogP 3.55, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: DGKHBCZFSOUDSM-LLVKDONJSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.41, ALogP 0.28, HBA 9, HBD 2, PSA 103.31, QED 0.64
Compound (SMILES): CC(Oc1ccc(Oc2ccccc2)cc1)C(=O)Cn1nnnc1CCCC(=O)O
InChIKey: IEQBXFSIBMKOPH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.43, ALogP 2.91, HBA 8, HBD 1, PSA 116.43, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(OC(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](NCC1(O)CCOCC1)C2
InChIKey: QMGJXSNEWTZSRG-MUJYYYPQSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of human EBP isolated from HEK293T cells assessed as reduction in dihydrolathosterol-d5 formation using zymosterol-d5 as substrate pre incubated for 30 mins followed by substrate addition and incubated at 37 degC for 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 446.52, ALogP 2.1, HBA 6, HBD 2, PSA 88.1, QED 0.67
Compound (SMILES): CN1CCC(N(CCCN)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: CYZOLNVYTJFHLM-CMCWBKRRSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.6, ALogP -0.7, HBA 12, HBD 4, PSA 173.81, QED 0.32
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C3CC3)nn2C2CCCCO2)s1
InChIKey: FPOYDPMNLNDUCW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.53, ALogP 3.94, HBA 9, HBD 1, PSA 104.05, QED 0.62
Compound (SMILES): FC(F)Oc1ccc(Cc2cn[nH]c2)nc1-c1cccc(OCc2ccccc2)c1
InChIKey: OVHDKCIKFPMKDX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 407.42, ALogP 5.24, HBA 4, HBD 1, PSA 60.03, QED 0.43