lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21
InChIKey: LQMKOFNWMWJWPV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.72, ALogP 2.51, HBA 5, HBD 1, PSA 81.67, QED 0.89
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2cncc(C#N)c2)C3)ccc2c1COC2=O
InChIKey: HKZDGSKUZVILNC-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.51, ALogP 2.48, HBA 7, HBD 1, PSA 106.76, QED 0.72
Compound (SMILES): NC(=O)c1ccc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1
InChIKey: CKYHGLQQZNNTMG-FPYGCLRLSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.55, ALogP 3.39, HBA 6, HBD 2, PSA 97.55, QED 0.54
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: KWVWCPSQTVPVMM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 422.29, ALogP 5.34, HBA 3, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-SJORKVTESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): CCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: MWOWSIYESYQDJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 278.36, ALogP 3.67, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HTNKXRHQVGPWRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 264.29, ALogP 2.89, HBA 4, HBD 1, PSA 55.21, QED 0.61
Compound (SMILES): O=C1C/C(=N\Nc2nc(-c3cccc(O)c3)cs2)c2ccccc21
InChIKey: IJUOIRMCCFIGCW-HMMYKYKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: EC50 = 9171 nM (pChEMBL 5.039999961853027)
Descriptors: MW 335.39, ALogP 3.92, HBA 6, HBD 2, PSA 74.58, QED 0.71
Compound (SMILES): Oc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: AAAVVDAKZZKRGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human N-terminal His-tagged BTK expressed in bacmid transfected Sf21 insect cells using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.74, ALogP 3.58, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: VGTLLAPCHJIKDZ-WNSKOXEYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 437.46, ALogP 5.39, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: VOZKOZDGZYERDM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cn1ccc(CNC(=O)c2cc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)ccc2F)n1
InChIKey: HDCYRUYOTFECSQ-PXNSSMCTSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.51, ALogP 2.99, HBA 7, HBD 2, PSA 86.64, QED 0.56
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nccc4sccc34)CC1)CCCC2
InChIKey: GZMFCBBYSYSGOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 409.56, ALogP 2.86, HBA 7, HBD 0, PSA 54.26, QED 0.66
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)(c2ccc(C(=O)NCCN)[nH]2)c2ccc(C(=O)NCCN)[nH]2)cc1.Cl.Cl
InChIKey: NRGDTPPMVPIWFN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of Kv1.1 (unknown origin) expressed in HEK293 cells by whole cell patch clamp Qpatch method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 498.63, ALogP 2.72, HBA 4, HBD 6, PSA 141.82, QED 0.2
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)c(F)c3)cc2O)n1
InChIKey: YXHFYWFEFKHGGF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 323.28, ALogP 2.68, HBA 6, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc12
InChIKey: QUUFDJZHDLIECK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.51, ALogP 2.16, HBA 9, HBD 2, PSA 108.64, QED 0.3
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIKey: FGLBJQIZVOVYGZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1081.43 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.52, ALogP 3.02, HBA 6, HBD 3, PSA 99.65, QED 0.23
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(C#N)n1C
InChIKey: NOUSIANUWXKIJJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 212.25, ALogP 2.58, HBA 3, HBD 1, PSA 48.95, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: QSQGOYKCIVYMEN-KHVHFHLBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1026.19
Compound (SMILES): O=P(O)(O)C(F)(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)S(=O)(=O)N1CCOCC1
InChIKey: WGLNSQXDSIOHHO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMW-PTP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 626.83, ALogP 5.96, HBA 4, HBD 2, PSA 104.14, QED 0.25
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: NNIBESKDQBFDGM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Br)c3)CC2)nc2ccsc12
InChIKey: MEPKDZIWZBITAX-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(C(=O)N4CC(F)C4)cccc23)[C@@H](N(C)C)C1
InChIKey: VURZKBMHVVVHSN-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human OCILY19 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.58, ALogP 3.95, HBA 4, HBD 0, PSA 31.72, QED 0.57
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCOC)cc4)nn3c2)cc1
InChIKey: GMLOQFPUTGGMQW-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat PK-tagged GPR40 expressed in human U2OS cells assessed as EA-tagged beta-arrestin recruitment after 90 mins in presence of 1 % heat inactivated FBS by beta-galactosidase reporter gene assay
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 485.54, ALogP 4.58, HBA 7, HBD 1, PSA 95.18, QED 0.25
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)C(O)C3)c(O)c1C(C)=O
InChIKey: KRYKWOWGDHFBOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli MV1190 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 570.68, ALogP 5.68, HBA 9, HBD 5, PSA 153.75, QED 0.19
Compound (SMILES): CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5CC5)on4)c3)c2C[C@@H]1C
InChIKey: FTKFKTZZLRFVEP-AWEZNQCLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.51, ALogP 4.46, HBA 8, HBD 1, PSA 115.38, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ccccc2F)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: CEYIDZTWCLQDMT-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 380.43, ALogP 2.09, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1
InChIKey: MUSYPBPUEKXCSS-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of biotinylated C-terminal BCOR (unknown origin) binding to wild-type BCL6 BTB domain (5 to 129 amino acid residues) (unknown origin) by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.81, ALogP 3.38, HBA 6, HBD 3, PSA 91.83, QED 0.64
Compound (SMILES): CCn1ccc(-n2nnc3c2C[C@H](C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1
InChIKey: JKXUCUMFOJGLGA-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.84, ALogP 3.74, HBA 6, HBD 0, PSA 68.84, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCN1CCN(c2ccccn2)CC1
InChIKey: SJSFVWQBJGZJJF-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 582.79, ALogP 5.96, HBA 6, HBD 0, PSA 58.14, QED 0.18
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: ZJCPSCHGZIVAIV-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.51, ALogP 2.69, HBA 6, HBD 2, PSA 77.29, QED 0.58
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4OC)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: PLHPJFGRTUZGLA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.59, ALogP 3.72, HBA 7, HBD 1, PSA 96.35, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3c(Br)cccc3c2=O)c1
InChIKey: NDSRRFAOGDXANV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cccc(NCc2nnc(-c3ccncc3)[nH]2)c1
InChIKey: APIVUJRBRZKGIM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.89, ALogP 4.06, HBA 5, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12
InChIKey: XRXNDGMCQAAXTI-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.5, ALogP 5.73, HBA 5, HBD 4, PSA 94.06, QED 0.25
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIKey: OTJPVMSGEHNVNV-NRFANRHFSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 446.56, ALogP 3.23, HBA 7, HBD 0, PSA 68.42, QED 0.62
Compound (SMILES): CCCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: PGUNDTXQCOOBCT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 2814 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.44, ALogP 5.05, HBA 4, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): O=C(NCCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: GENQDXIOMAGYQA-UNMCSNQZSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 3.69, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: MDCKIUURCNVTTJ-ZMHPAJMFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 by luminescence spectrophotometry
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 565.46, ALogP 1.13, HBA 6, HBD 5, PSA 114.29, QED 0.15
Compound (SMILES): CC[C@]1(C(=O)NO)CCC[C@H]1NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: VIJDVTZXENDHBS-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.59, ALogP 3.85, HBA 6, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3)CC2)n1
InChIKey: RMLGDXMULTYVKN-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 410.95, ALogP 3.75, HBA 5, HBD 2, PSA 74.07, QED 0.62
Compound (SMILES): O=C(O)c1cc2cc(Br)c(O)cc2oc1=O
InChIKey: LZARJDZEFFIBBM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.05, ALogP 1.96, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)cc4)cc23)CC[C@]1(C)N
InChIKey: QLROJTIFNPWVSN-GCJKJVERSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): COCCNc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: XOTVNZANRPURFC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/T670I double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 106.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 566.63, ALogP 4.26, HBA 7, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ULXGLXJTBZYSRE-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.97, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): C[N+]12CCC[C@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-VPCQFMPWSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
InChIKey: WFCPQMAYBTUYAR-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.57, ALogP 4.12, HBA 4, HBD 1, PSA 61.34, QED 0.6
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1cc2ccncc2cc1F
InChIKey: JDUZHDYFRLEGJA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Binding affinity to beta galactosidase fused human PRMT3 (211 to 531 residues) expressed in human A549 cells after 6 hrs by InCELL hunter assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.34, ALogP 2.12, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1
InChIKey: CHBRLPNCHAUHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): C[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIKey: YGJWJMZUNWDBHI-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O
InChIKey: RKEWCXHKVREYAK-ZBZKAUHLSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 1215.15
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccc2ccnn2c1
InChIKey: DRNRCLNUHIQXOJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 545.61, ALogP 5.32, HBA 5, HBD 1, PSA 52.88, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: OHYKBKMBQBRLSI-GUYCJALGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)[C@H](O)C(C)(C)C)c2C(N)=O)C(C)(C)O1
InChIKey: KNTAYNIZCOGUCX-NSHDSACASA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.5, ALogP 2.78, HBA 5, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): COc1ccc(C2C[Se]c3ccc(Cl)cc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RMODCRJTRNQQRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.89
Compound (SMILES): Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIKey: LSJWYMSFUWBGPN-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 583.59, ALogP 5.14, HBA 8, HBD 2, PSA 110.67, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VFDXUOWDAVISKY-UPVQGACJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 483.59, ALogP 3.81, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(NC(C)=O)cc3)n2)c1
InChIKey: NDEVHFDDTBQMTI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 428.45, ALogP 3.55, HBA 7, HBD 2, PSA 111.03, QED 0.49
Compound (SMILES): O[C@H]1CC[C@H](Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
InChIKey: YRZDAKBPGIMLEY-WKILWMFISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 465.9, ALogP 5.7, HBA 5, HBD 1, PSA 59.65, QED 0.52
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(N(C)C(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1
InChIKey: MXSXNDJKTQVGJB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 5.15, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CCCCC2)C1
InChIKey: RPPZFLDVCMAGFX-BETUJISGSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.48, ALogP 1.25, HBA 5, HBD 2, PSA 94.22, QED 0.83
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)ccc21
InChIKey: PKAHAABFUSYZKX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 BD1 (67 to 152 residues) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 357.37, ALogP 2.83, HBA 5, HBD 0, PSA 64.31, QED 0.49
Compound (SMILES): Clc1cnc(NC2=NCC3(CN4CCC3CC4)N2)nc1
InChIKey: CTLJZHZMSDJOSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as area under current curve at holding potential of -90 mV by whole-cell voltage clamp electrophysiology method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 292.77, ALogP 0.97, HBA 6, HBD 2, PSA 65.44, QED 0.81
Compound (SMILES): CCOCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: CNIOXRPTZYLDHI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.54, ALogP 3.02, HBA 8, HBD 2, PSA 116.43, QED 0.52
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC2)n1
InChIKey: XZXJAFDALHMBFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.4, ALogP 4.41, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(C(=O)OCCOc3cc(=O)oc4ccccc34)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: XHKFFJSTNFVKSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 561.57, ALogP 3.54, HBA 10, HBD 1, PSA 152.95, QED 0.16
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)NNC3CCCC3)cc2)cc1
InChIKey: JSLXXJSLFBEJKV-LJAQVGFWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.66, ALogP 4.01, HBA 5, HBD 5, PSA 124.35, QED 0.18
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2cccc(F)n2)n1
InChIKey: FEZWMODTJDYEGI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.73
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2=O
InChIKey: AUSFXKQDZJPCTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.48, ALogP 3.23, HBA 7, HBD 0, PSA 81.23, QED 0.64
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XLCBJZCNPXZIGH-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 352.21, ALogP 0.5, HBA 7, HBD 5, PSA 184.22, QED 0.26
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BUDSAEMPVYFKML-DNVJHFABSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 473.55, ALogP 3.05, HBA 4, HBD 4, PSA 135.51, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@]3(O)C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIKey: PGGXYVFZACPWGT-NOURSWRJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 514.56, ALogP 0.87, HBA 8, HBD 4, PSA 158.16, QED 0.2
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(Oc2cncc(F)c2)cn2ccnc12
InChIKey: HKICNYCLWXIZTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.32, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.56
Compound (SMILES): CS/C(N)=N\C(=N/S(=O)(=O)c1ccc(I)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BBRNYVQWGLOYBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 637.96, ALogP 5.17, HBA 4, HBD 1, PSA 100.48, QED 0.24
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JYXFUDLFIKACLQ-ZZIILLBDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 934.11, ALogP -0.08, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2
InChIKey: CYQNVXRIWKKWQG-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.8, ALogP 3.11, HBA 6, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(C)(O)c1ccccc1
InChIKey: NGEGLNLPWZDEEJ-SQEIEAQLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-(+)-U69,593 from KOR in guinea pig brain membranes by liquid scintillation counting analysis
Measurement: Ki = 10.51 nM (pChEMBL 7.980000019073486)
Descriptors: MW 351.49, ALogP 3.82, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ULXGLXJTBZYSRE-GOSISDBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.97, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2O)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: GSWUIYHGTPVQDP-FNHKZSGOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 590.62, ALogP 3.61, HBA 7, HBD 5, PSA 181.77, QED 0.14
Compound (SMILES): Cc1nc(N(C)c2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: HCDMSNJPLKSFOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.62, ALogP 4.57, HBA 9, HBD 1, PSA 73.31, QED 0.44
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FPLYXYDSEPGNHS-UONOGXRCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.42, ALogP 1.83, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): CCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: GQPABTQFSACTGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 308.38, ALogP 2.8, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C3CC3)cc2)n1
InChIKey: YKTYTOSJOTWOCE-PBHICJAKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.41, ALogP 2.7, HBA 6, HBD 2, PSA 105.96, QED 0.86
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: UJIPVRLTXLGCIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 563.99, ALogP 5.16, HBA 4, HBD 1, PSA 109.71, QED 0.34
Compound (SMILES): CN(C)Cc1cn(S(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
InChIKey: UFORSOOAXZIENX-FMIVXFBMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in Sf9 cells using RHKK(Ac) as substrate after 90 mins by fluorimetric method
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 399.47, ALogP 2.46, HBA 6, HBD 2, PSA 91.64, QED 0.38
Compound (SMILES): CCOc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: RNWXGTCHQYEZGU-DDWIOCJRSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of cytoplasmic LeuRS in human HepG2 cells assessed as reduction in protein synthesis preincubated for 48 hrs followed by L-[14C]leucine addition measured after 3 hrs by liquid scintillation counting analysis
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 241.48
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@@H]3CN([C@@H]4CCc5cccc(F)c54)C[C@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-SKBVVQJISA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): CCC(=O)Nc1cccc(-c2cc3c(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)ccnc3[nH]2)c1
InChIKey: PAUYTHXFBQZUPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 501.57, ALogP 7.44, HBA 3, HBD 3, PSA 86.46, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: GCJWPRRNLSHTRY-VURDRKPISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 492.44, ALogP 3.88, HBA 9, HBD 6, PSA 177.89, QED 0.13
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc34)c2cc1OC
InChIKey: CKEJPGSKHUMMNJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using biotin as substrate incubated for 1 hrs in the presence of ATP by HTRF assay
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 534.49, ALogP 7.26, HBA 6, HBD 2, PSA 94.6, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc(Br)c1)CCCC3
InChIKey: PVQMHOFRGQMXAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE preincubated for 5 mins followed by varying levels acetylthiocholine iodide substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 505.41, ALogP 5.8, HBA 5, HBD 1, PSA 74.44, QED 0.45
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: BSCIANYCCSTXPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 447.96, ALogP 4.42, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)nc2OC(C)C)ccc1N
InChIKey: CLABHIBFONXFKY-UHFFFAOYSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Inhibition of Bak/Mcl-1 (unknown origin) protein protein interaction by fluorescence polarization assay
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 550.61, ALogP 5.23, HBA 8, HBD 4, PSA 162.1, QED 0.23
Compound (SMILES): CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: DPEOQNFPYNQYGD-LLHRVUEDSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) assessed as reduction in staphyloxanthin levels using diapophytoene as substrate after overnight incubation by spectrophotometric analysis
Measurement: IC50 = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 395.55, ALogP 6.38, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC
InChIKey: XZUISZGMTWOTGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 491.65, ALogP 6.59, HBA 6, HBD 1, PSA 59, QED 0.18
Compound (SMILES): CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: GDZULWKNFKCRJP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 443.93, ALogP 4.61, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn4c5c(cccc35)CCC4)nc(OC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DJUNMXYGPMWHBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 555.68, ALogP 4.93, HBA 9, HBD 2, PSA 96.78, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1
InChIKey: JSKYMIIYLFUZTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.79, ALogP 5.56, HBA 3, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCNCC3)c2n1
InChIKey: YUGYQVSNIPXJJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.08, ALogP 2.97, HBA 4, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
InChIKey: CEABYCITKOLZEE-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 38.25 nM (pChEMBL 7.420000076293945)
Descriptors: MW 541.58, ALogP 3.13, HBA 6, HBD 3, PSA 118.63, QED 0.19