lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LKZXZUXJYJAYPG-SHGLSTRNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.51, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): Cc1c(COC(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CTJSGOVQEXDBFJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in CHO cells assessed as inhibition of LPA stimulated calcium release incubated for 20 mins followed by LPS stimulation and measured for 90 seconds
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 586.9, ALogP 7.12, HBA 5, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): Cc1c(F)ccc2c1C(=O)c1nc(C#N)c(C#N)nc1-2
InChIKey: JOFROBLKRLDROB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.22, ALogP 1.88, HBA 5, HBD 0, PSA 90.43, QED 0.62
Compound (SMILES): CC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2ccc(C(C)(C)O)nn2)cn1
InChIKey: VORFXHLULHFGLK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human Leucocyte membrane incubated for 20 mins by radioactivity based gamma-scintillation counter assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 468.6, ALogP 5.7, HBA 6, HBD 1, PSA 81.02, QED 0.36
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: VIEDAQPHYCXCCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.85, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)NNCC2CCCC2)cc1
InChIKey: LJBJHPWKSLDVNC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 261.37, ALogP 2.18, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCC3CCCC3)cc1)C2=O
InChIKey: FLBPTMUXVNGHSH-HMAPJEAMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.44, ALogP 5.27, HBA 4, HBD 0, PSA 44.76, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)C1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: JNIFVXVQHFKKPJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.84, ALogP 4.43, HBA 7, HBD 3, PSA 158.28, QED 0.26
Compound (SMILES): COc1ncc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: HPEAJSMOFIFRFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.4, ALogP 2.36, HBA 7, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): Cc1cc2c(ccn2-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1O
InChIKey: GQJZOTUABXERSK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 428.24, ALogP 3.06, HBA 7, HBD 2, PSA 116.7, QED 0.51
Compound (SMILES): O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1ccccc1
InChIKey: VGIUPJLKPHUSBX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 62030 nM (pChEMBL 4.210000038146973)
Descriptors: MW 347.3, ALogP 3.69, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C(=O)CCC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: LLNGTFUZFZBVCL-WERNOVKHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1
InChIKey: HVQFRZHUCLHYKM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 414.53, ALogP 3.8, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccc(F)cc3)cc1n2CCCc1ccccc1.[Br-]
InChIKey: VAEDWPRHZUZXDX-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 515.65, ALogP 7.79, HBA 2, HBD 0, PSA 18.04, QED 0.18
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(C#N)n1
InChIKey: VHVGKVIQUSMBPM-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 531.45, ALogP 2.84, HBA 10, HBD 0, PSA 116.72, QED 0.47
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)c(F)cc1F)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: LOMYEHUTCIYIQQ-RXSFTSLZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 542.56, ALogP 2.06, HBA 5, HBD 3, PSA 135.59, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3)CCC4)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: RHAOZWQPTQQXGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 578.52, ALogP 5.1, HBA 8, HBD 3, PSA 94.65, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: BMDCSJQKQXMFCY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 481.39, ALogP 4.58, HBA 7, HBD 1, PSA 66.29, QED 0.46
Compound (SMILES): COc1cc(N(C)CCO)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C
InChIKey: LIEJGXFJBCVLIW-QGOAFFKASA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 403.55, ALogP 2.86, HBA 5, HBD 1, PSA 56.25, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=C/[N+](=O)[O-])o1
InChIKey: BFRHKXCHHSREIY-CMDGGOBGSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf (433 to 726 residues) expressed in Escherichia coli BL21 cells by ELISA based assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 273.24, ALogP 2.98, HBA 5, HBD 0, PSA 82.58, QED 0.49
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](OC(=O)C(F)(F)F)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C)cc1
InChIKey: HLTGISHWECFDGX-CKXHNRAJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5780.96 nM (pChEMBL 5.239999771118164)
Descriptors: MW 532.65, ALogP 6.78, HBA 5, HBD 0, PSA 51.13, QED 0.4
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCNCc1cccc(OCC(=O)OC)c1
InChIKey: YKZZUQDPEDAXLS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 181.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 477.57, ALogP 3.09, HBA 9, HBD 2, PSA 113.52, QED 0.24
Compound (SMILES): COc1cc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCCC3)ccc1O
InChIKey: LXKUAOTTYBJYTD-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.55, ALogP 4.31, HBA 6, HBD 3, PSA 100.55, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: RWMZAUNGEUWWRI-UTLFUYNOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1074.31
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)C)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIKey: RWUYQZOQLVLQSK-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.77, ALogP 4.17, HBA 5, HBD 2, PSA 94.94, QED 0.57
Compound (SMILES): CCOC(=O)c1nc(C(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(N)=O)C(C)CC)cs1
InChIKey: VLUNOYAAHDLCKM-YPDFCJJDSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human recombinant coagulation factor XIIIa
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1089.33
Compound (SMILES): C=C(O)C1(CN2C[C@H](CN3CCC(c4cc(Cc5ccccc5)nn4CC)CC3)[C@@H](c3cnn(C)c3)C2)CCCC1
InChIKey: ZKEBKNACNZGXTO-XDFJSJKPSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 556.8, ALogP 5.75, HBA 7, HBD 1, PSA 62.35, QED 0.32
Compound (SMILES): COc1ccc(/C=C/C(=N/Oc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)c2ccc(OC)cc2)cc1
InChIKey: XRWOGUBTQNJHSD-NAYFDBJDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 507.56, ALogP 7.24, HBA 5, HBD 0, PSA 57.12, QED 0.1
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(cnn3C)c2N2CC[C@@H](N)C2)n1
InChIKey: UKFXFNQXCIZAEM-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.5, ALogP 2.97, HBA 8, HBD 2, PSA 111.19, QED 0.47
Compound (SMILES): NC(=O)[C@H]1CCN(c2ncnc([N+](=O)[O-])c2F)C[C@@H]1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O
InChIKey: PAAMBZSIJHLSRM-AQOJYXMDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of human BTK
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 559.91, ALogP 2.98, HBA 8, HBD 2, PSA 147.59, QED 0.31
Compound (SMILES): COCCNC1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: YDQZZBSDBCALHM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 589.5, ALogP 4.83, HBA 10, HBD 2, PSA 140.53, QED 0.2
Compound (SMILES): Cc1nc2cc(-c3ccccc3Cl)nn2c(-c2ccc(Cl)cc2Cl)c1CO
InChIKey: FJIFGGOCWWSNRP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.71, ALogP 5.82, HBA 4, HBD 1, PSA 50.42, QED 0.46
Compound (SMILES): O=C(O)c1nocc1O
InChIKey: CGLGFQXJBUOAAP-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of recombinant Plasmodium falciparum LDH
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 129.07, ALogP 0.08, HBA 4, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccccc1n2CCCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1
InChIKey: YNQYDVYRQMOADR-YULOIDQLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE by ellman's method
Measurement: IC50 = 81830 nM (pChEMBL 4.090000152587891)
Descriptors: MW 538.6, ALogP 1.97, HBA 11, HBD 3, PSA 141.09, QED 0.18
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)CC1
InChIKey: MTXONXMUEPKXGA-WKILWMFISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 387.91, ALogP 4.22, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): O=C(c1ccccc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: GPWLOXDZGKEYRS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 4672 nM (pChEMBL 5.329999923706055)
Descriptors: MW 500, ALogP 5.53, HBA 5, HBD 2, PSA 99.6, QED 0.33
Compound (SMILES): Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O
InChIKey: LYPIBXVPZCTMSW-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.41, ALogP 2.38, HBA 10, HBD 3, PSA 157.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC(C)C
InChIKey: LVLOUZWLCDLTGX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubated for 20 mins in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by alphascreen competitive binding assay
Measurement: IC50 = 11580 nM (pChEMBL 4.940000057220459)
Descriptors: MW 429.48, ALogP 4.25, HBA 7, HBD 1, PSA 89.49, QED 0.67
Compound (SMILES): CCC(C)(C)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)CC)n1
InChIKey: WWPSJDWJBPIUFL-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 575.71, ALogP 9.41, HBA 7, HBD 0, PSA 83.95, QED 0.18
Compound (SMILES): C[C@H]1C(=O)OC([C@@H](O)[C@](C)(O)C2[C@@H](O)CC3C4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)C4CC[C@@]32C)[C@@H]1C
InChIKey: PHBPDHFIJFLEGD-IITWGKNHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH expressed in Escherichia coli BL21 using 3-PG as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 504.62, ALogP 1.37, HBA 8, HBD 4, PSA 136.82, QED 0.33
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: CAWPPJXJXXLYBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.4, ALogP 2.79, HBA 9, HBD 2, PSA 131.33, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GRNMTXMPMFCNDS-NKVGZISESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to full length human recombinant PSMA in LNCaP cells assessed as dissociation constant
Measurement: Kd = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1415.57
Compound (SMILES): Nc1ncc(-c2cc([C@H]3CCCO3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: AKKHHVJIISFQCL-PKFCDNJMSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.39, ALogP 1.95, HBA 9, HBD 1, PSA 108.51, QED 0.8
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCCc3ccccc3)c2c1
InChIKey: NEDKLKCPHPSQBE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 359.43, ALogP 4.45, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(S(C)(=O)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(/C=C/c4ccccc4)c3)CC1=O)C2=O
InChIKey: WBFQKAYDZQXYJD-BJPRFLMGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 824.44, ALogP 5.25, HBA 7, HBD 3, PSA 144.99, QED 0.22
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NC(Cc1cccc(F)c1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: RGDSBNHTEALRAA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 507.49, ALogP 6.4, HBA 4, HBD 1, PSA 68.02, QED 0.29
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)cc3)nc12
InChIKey: DYBCRHVIVBADKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 503.01, ALogP 4.93, HBA 7, HBD 3, PSA 103.27, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCCC
InChIKey: DXFGUOCZYXWDEO-VSJLXWSYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells relative to control
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 770.07, ALogP 7.33, HBA 9, HBD 5, PSA 178.67, QED 0.03
Compound (SMILES): O=S1(=O)N(Cc2ccccc2-c2cc3ccccc3o2)C[C@H](O)[C@@H](O)CN1Cc1ccccc1-c1cc2ccccc2o1
InChIKey: NIBXFUBAUTVIGY-KYJUHHDHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to wild-type HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 594.69, ALogP 5.8, HBA 6, HBD 2, PSA 107.36, QED 0.25
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(Br)c3)CC2CN(C)C)c1
InChIKey: UPRVJLWWVFBOEL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 461.4, ALogP 3.3, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): CN1CCN(c2ncc3[nH]nc(-c4cnn(C)c4)c3n2)C(C)(C)C1=O
InChIKey: ADTXSLPBJFPSIK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.39, ALogP 0.81, HBA 7, HBD 1, PSA 95.83, QED 0.74
Compound (SMILES): CCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CC5CC5C4)C[C@@H]3c3cccc(F)c3)CC2)c1C
InChIKey: NFUPKQPJUZVBAR-NBYLYTAOSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 536.74, ALogP 5.31, HBA 5, HBD 1, PSA 61.6, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cc1
InChIKey: CFILOJHRUADYDF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2
Measurement: IC50 = 0.822 nM (pChEMBL 9.09000015258789)
Descriptors: MW 441.54, ALogP 4.87, HBA 5, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): C/C(=N\OCc1ccc(C(=O)O)o1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: DBNNXPGWZBCVBE-XAZZYMPDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 575.83, ALogP 7.99, HBA 7, HBD 1, PSA 107.29, QED 0.15
Compound (SMILES): C[C@]12CCCCC1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIKey: JSCPJFKOQRKNTI-XRMIONRASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1599.56 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: WXCIYGDFFVRMTI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate incubated for 4 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4nc5nc(Sc6cccnc6C(F)(F)F)cnc5[nH]4)C[C@@H]32)n1
InChIKey: HFQCDZLKGZKHKU-BHVCSQLQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 518.59, ALogP 4.04, HBA 9, HBD 2, PSA 109.5, QED 0.41
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCN.O=S(=O)([O-])C(F)(F)F
InChIKey: ZZONHVVLVQYDII-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 532.69, ALogP 2.9, HBA 7, HBD 2, PSA 102.18, QED 0.27
Compound (SMILES): CCC(c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIKey: RSAXUMMUTWJKOL-BUSXIPJBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.53, ALogP 4.89, HBA 6, HBD 3, PSA 117.87, QED 0.45
Compound (SMILES): CCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIKey: JISGWKBRIFXTKG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A using [3H]-cAMP as substrate incubated for 30 mins by radiometric based liquid scintillation analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 381.41, ALogP 3.97, HBA 7, HBD 0, PSA 74.43, QED 0.47
Compound (SMILES): COc1cc(/C=c2\sc3nc(C45CC6CC(CC(C6)C4)C5)nn3c2=O)ccc1O
InChIKey: ZREJIIOBZSTEQN-LSCVHKIXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immunoassay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.51, ALogP 2.88, HBA 7, HBD 1, PSA 76.72, QED 0.72
Compound (SMILES): Cc1n[nH]c2cc(N(Cc3ccc(F)cc3)C(=O)NCCCn3cncc3C)ccc12
InChIKey: NCHAUVAOYPJJBW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.49, ALogP 4.32, HBA 4, HBD 2, PSA 78.84, QED 0.44
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(C)=O
InChIKey: JOPCREHDUHDFAU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 408.91, ALogP 3.76, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3cnc(C4C5CCC4C(=O)N(C)C5)nc23)cn1
InChIKey: FAUIQKWTJOKQNN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.44, ALogP 2.38, HBA 6, HBD 1, PSA 92.59, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: YXUUFOAVXKDYLU-GWZPJTRNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 2198.55
Compound (SMILES): C=C1[C@@H](O)CC[C@]2(C)C3CC[C@@]4(C)C(=C3CC[C@@H]12)CC[C@@H]4[C@H](C)CC[C@H](CC)C(C)C
InChIKey: CVZFQTIJNREPCP-DFWQVXAKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR in human HepG2 cells in presence of CDCA by luciferase reporter assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.73, ALogP 8.34, HBA 1, HBD 1, PSA 20.23, QED 0.42
Compound (SMILES): O=C1C(=O)N(C2CCC2)CCN1Cc1nnc(-c2cccc(F)c2)s1
InChIKey: RJXWYHAEAYADEC-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.41, ALogP 2.07, HBA 5, HBD 0, PSA 66.4, QED 0.78
Compound (SMILES): Cc1nc(Nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc(N2CCOCC2)n1
InChIKey: FOKJZPXZXWUIQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) incubated for 1 hr by lanthascreen kinase assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.92, ALogP 5.68, HBA 6, HBD 3, PSA 91.41, QED 0.41
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC(C)C4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: CBMJPEFOWKENEC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 469.35, ALogP 4.42, HBA 6, HBD 3, PSA 107.55, QED 0.52
Compound (SMILES): N#C[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ABFOYIVXWUOOFF-QRKPXVIISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.35, ALogP 2.12, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): CC(C)COc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1
InChIKey: LTJUAFSCUCLSFQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells incubated for 24 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 338.36, ALogP 4.14, HBA 5, HBD 1, PSA 85.45, QED 0.73
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCCCC(=O)O)OC(=O)CCCCCCCCCCC
InChIKey: QVMCOJRWJKRLHH-ROJLCIKYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 673.01, ALogP 8.1, HBA 8, HBD 3, PSA 145.02, QED 0.05
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(C3CCCCC3)C(=S)N2C)c(O)c1
InChIKey: JSMJURUWKJMZCJ-QGOAFFKASA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 387.55, ALogP 3.97, HBA 4, HBD 1, PSA 47.02, QED 0.61
Compound (SMILES): O=C1NCCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1C(=O)NC1CCCCC1
InChIKey: JUBQDBNTYKHXPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 524.49, ALogP 2.67, HBA 5, HBD 2, PSA 84.99, QED 0.54
Compound (SMILES): C#CC(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FBLBBVYSXUHSSN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 357.45, ALogP 0.62, HBA 3, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OCC)c1)C(=O)CN1CCCC1
InChIKey: OGVBCGIKOSAGTR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 165.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 628.82, ALogP 5.74, HBA 9, HBD 1, PSA 115.81, QED 0.17
Compound (SMILES): CC(C)[C@H]1CN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)CCN1
InChIKey: VUPZMHFOYKBVDI-MRXNPFEDSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 369.47, ALogP 1.47, HBA 5, HBD 2, PSA 93.25, QED 0.83
Compound (SMILES): CC1SC(=O)NN=C1c1ccc2[nH]c(-c3ccc(-n4ccnc4)cc3)nc2c1
InChIKey: VXCGLWFLRHSQKS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 388.46, ALogP 3.96, HBA 6, HBD 2, PSA 87.96, QED 0.56
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: HUIANTFJQLRTEM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.56, ALogP 5.66, HBA 5, HBD 4, PSA 108.82, QED 0.12
Compound (SMILES): Cc1ccccc1CN1CC=C(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)CC1.Cl
InChIKey: HVXDOQIIBLLGIL-UHDJGPCESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 425.36, ALogP 6.4, HBA 3, HBD 1, PSA 36.36, QED 0.53
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12.[NaH]
InChIKey: DXMXZCHPIBYHHS-BKNXFVSTSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): O=C(CCc1ccc(C(F)(F)P(=O)(O)O)cc1)Nc1cc(NC(=O)CCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc(C(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIKey: RPLPXPXGNIAGDJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 321 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using pNPP as substrate by Michaelis-Menten analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 823.63, ALogP 5.95, HBA 6, HBD 8, PSA 239.66, QED 0.05
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@]3(CCNC3)O2)cc1
InChIKey: DPCFEVGOVZPFDN-FPOVZHCZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 351.43, ALogP 2.89, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccccc1OCC(=O)OC
InChIKey: CAPMIHAQWGVSRD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 243.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 590.73, ALogP 3.67, HBA 10, HBD 1, PSA 125.04, QED 0.19
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)ccc1F
InChIKey: OVLNXCDTYXOMLX-RLSLOFABSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 580.67, ALogP 3.3, HBA 5, HBD 2, PSA 112.81, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(N[C@H](CO)Cc5ccccc5)c4)cc23)cc1
InChIKey: AJNPBOWCTJZTHG-SANMLTNESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.6, ALogP 5.02, HBA 6, HBD 5, PSA 132.03, QED 0.16
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C)c1cc2ccccc2o1
InChIKey: XYJRRWLTAHUBBF-WSDLNYQXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 438.47, ALogP 2.12, HBA 8, HBD 2, PSA 145.47, QED 0.36
Compound (SMILES): O=C(Cc1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1)NO
InChIKey: DRGMFZDBUGVXOG-OOWIMERYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 623.67, ALogP 2.34, HBA 9, HBD 3, PSA 153.22, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(C)c3)SC2c2ccccc2)cc1
InChIKey: CJZYHMOPKHMMEN-HAVVHWLPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B
Measurement: IC50 = 39020 nM (pChEMBL 4.409999847412109)
Descriptors: MW 429.54, ALogP 5.99, HBA 4, HBD 0, PSA 46.61, QED 0.37
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1NCCCNCCCNC1=C(c2c[nH]c3ccccc23)C(=O)NC1=O
InChIKey: OWDSDXXMNTYYLP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR expressed in escherichia coli in presence of NADPH
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 551.61, ALogP 1.63, HBA 7, HBD 7, PSA 160.01, QED 0.1
Compound (SMILES): CCCCNc1nc(N)nnc1OC(C)C
InChIKey: JCUYXKMVIIUJGB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 225.3, ALogP 1.45, HBA 6, HBD 2, PSA 85.95, QED 0.71
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1
InChIKey: BPRGXQTYABGOBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 286.31, ALogP 2.66, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GXOLMLOJBNSABS-XOJMLDNQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.44, ALogP 3.71, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3nc4c(s3)CNCC4)c2Cl)c1F
InChIKey: SVNJTEYTRKMJEY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 417.89, ALogP 4.51, HBA 5, HBD 2, PSA 63.25, QED 0.66
Compound (SMILES): COc1ccc2ccn(-c3cc(=O)c4ccccc4o3)c2c1
InChIKey: KHDXDECWYDHLIO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate preincubated for 10 mins followed by enzyme addition and measured after 20 mins by fluorescent microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.31, ALogP 3.75, HBA 4, HBD 0, PSA 44.37, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(Nc2cnnc(-n3c(C4CC4)nc4ccccc43)n2)cc1
InChIKey: KXMCKHGECAZHMF-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.38, ALogP 4.85, HBA 6, HBD 1, PSA 68.52, QED 0.53
Compound (SMILES): Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)C3CC3)cc2)c1
InChIKey: DUFQFRYUZLXBJG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 428.5, ALogP 3.35, HBA 6, HBD 1, PSA 85.05, QED 0.49
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccccc3OC(F)(F)F)ccc2cc2n1CCc1c-2[nH]c2ccccc12
InChIKey: YLQYXLLBPBPCNG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 525.51, ALogP 5.41, HBA 5, HBD 2, PSA 93.19, QED 0.33
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc2cccc3c2n(c1=O)CC3
InChIKey: NQJRDSPPDLFGOL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at EGFP-tagged human AhR transfected in HEK293 cells assessed as induction of nuclear translocation incubated for 45 mins by fluorescence based assay
Measurement: EC50 = 0.511 nM (pChEMBL 9.289999961853027)
Descriptors: MW 308.31, ALogP 2.95, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): O=C(CSC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIKey: BVVCOYACXARYCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine hydrochloride as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 569.64, ALogP 5.02, HBA 8, HBD 0, PSA 113.07, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: JYXQKMTVNRMKPN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.52, ALogP 1.23, HBA 8, HBD 2, PSA 117.42, QED 0.75
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNC(C)(C)C5)cc4)n[nH]c3n2)c1Cl
InChIKey: QNXOYMFBIACDSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected Sf21 cells by ELISA analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 555.47, ALogP 5.39, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCC2)c1
InChIKey: KGIMAFKVYXYVGO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 630.79, ALogP 4.59, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)Nc3cccc(O)c3)n2Cc2ccccc2)n(C)c1=O
InChIKey: SUZOIYZBCDGSHZ-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in Sprague-Dawley rat erythrocyte incubated for 6 min by erythrocyte osmotic lysis based high-throughput screening assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.51, ALogP 1.92, HBA 9, HBD 2, PSA 111.15, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O
InChIKey: RUAPFUBBDJAYTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.67, ALogP 7.89, HBA 4, HBD 2, PSA 88.52, QED 0.2
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccccn3)n2)c1
InChIKey: XYCXIGJBZZRCKH-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.57, ALogP 3.41, HBA 7, HBD 3, PSA 83.99, QED 0.45