lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)cnn1-c1ccccc1
InChIKey: HPAAWJRAXUPGPP-UMSFTDKQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 682.27, ALogP 5.85, HBA 7, HBD 3, PSA 125.59, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIKey: HCNVNKQSYOYDSV-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 641.15, ALogP 2.65, HBA 13, HBD 4, PSA 201.01, QED 0.16
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(C(F)(F)F)c1)Nc1cccc2[nH]ncc12
InChIKey: XCWNXECPZLSFGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 468.36, ALogP 5.11, HBA 4, HBD 3, PSA 87.63, QED 0.36
Compound (SMILES): c1cc(C2CC2)c2c(n1)N1CCNC[C@H]1CC2
InChIKey: ZZQRPGVACSLLRW-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 229.33, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F
InChIKey: DSLOUTYTZBNWCX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 361.3, ALogP 3, HBA 5, HBD 2, PSA 115.33, QED 0.49
Compound (SMILES): C[C@H](Oc1cc2cc(C#N)ccc2nc1N)c1cc(F)c(F)cc1-n1cccn1
InChIKey: PHOBOZMXUFNLGR-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 391.38, ALogP 4.29, HBA 6, HBD 1, PSA 89.75, QED 0.56
Compound (SMILES): COc1ccccc1-c1noc2nc(C)[nH]c(=O)c12
InChIKey: XCLPDGVIHJQQOR-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human chitinase1 incubated for 70 mins using 4MU-NAG2 as substrate by fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 1.9, HBA 5, HBD 1, PSA 81.01, QED 0.76
Compound (SMILES): O=C(c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1)N1CCOCC1
InChIKey: MGKJPGDRCDUPMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 571.64, ALogP 2.3, HBA 11, HBD 2, PSA 133.86, QED 0.35
Compound (SMILES): CCOC(=O)/C(C#N)=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: QMLDNXIUSYDMLT-SQFISAMPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 45 mins by agarose gel electrophoresis method
Measurement: IC50 = 27030 nM (pChEMBL 4.570000171661377)
Descriptors: MW 391.41, ALogP 0.5, HBA 7, HBD 1, PSA 125.8, QED 0.45
Compound (SMILES): COc1ccc(-n2nccc2NS(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: XJTMYCFHCDKWGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 344.4, ALogP 2.26, HBA 6, HBD 2, PSA 99.24, QED 0.69
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1O
InChIKey: QETDAIRBSSGKBC-YRNVUSSQSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escherichia coli BL21 (DE3) using RRADDSDDDD as substrate incubated for 10 mins in presence of [gamma-33P]-ATP by scintillation counting assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 358.42, ALogP 3.1, HBA 7, HBD 2, PSA 108.13, QED 0.64
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)S(C)(=O)=O)[C@H](C)O
InChIKey: DJMAQVUMWHFOFD-ZBGXCWRMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1913.34
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3cc(Cl)ccc3c2=O)cc1
InChIKey: REOWSJCKCYOYLG-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.81, ALogP 2.63, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): COc1cc(-n2cccc2C(=O)NCCO)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: KVXZCOTWEIUPKV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) incubated for 1 hr
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 572.05, ALogP 3.51, HBA 10, HBD 5, PSA 159.5, QED 0.18
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cccc(O)n3)CC2)cc1
InChIKey: XUNLPWANMCUPAJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.65, HBA 4, HBD 1, PSA 70.5, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: DGMYOCDCGSKKEG-GJFSDDNBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 596.58, ALogP 4.71, HBA 5, HBD 4, PSA 131.46, QED 0.25
Compound (SMILES): CCn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIKey: IQYBZRYPSDMVKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.42, ALogP 2.79, HBA 7, HBD 2, PSA 107.41, QED 0.48
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: QUHFLMSBDTYOHD-IRXDYDNUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.51, ALogP -0.86, HBA 6, HBD 5, PSA 167.85, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(Cl)cc1N(C)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC
InChIKey: MEUCYOUPEAATQR-VLZGJKPMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of recombinant human His6-tagged Galectin-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 619.02, ALogP 2.15, HBA 10, HBD 2, PSA 144.08, QED 0.36
Compound (SMILES): CC(C)SC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIKey: KEOVTXYJBHMJJM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 476.62, ALogP 3.68, HBA 8, HBD 0, PSA 92.7, QED 0.65
Compound (SMILES): Cl.Cl.NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: UCINOBZMLCREGM-RNNUGBGQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CC(C)Cc1nc2ccccc2[nH]c1=O
InChIKey: LRXRILQXCURKRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 202.26, ALogP 2.12, HBA 2, HBD 1, PSA 45.75, QED 0.81
Compound (SMILES): O=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2cc(NC(=O)CO)ccc21
InChIKey: CGFBOIGDLYNQID-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 431.45, ALogP 3.41, HBA 7, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): O=C(CCCCNC(=O)c1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO
InChIKey: ZEQLPVRRAZUMEX-SXBRIOAWSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 719.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 588.68, ALogP 3.89, HBA 11, HBD 4, PSA 161.27, QED 0.12
Compound (SMILES): C#CCN(C)CCCCCCOc1ccc(C(C)=O)cc1
InChIKey: QAWMNGRLUXFSSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 287.4, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): NC(=S)N/N=C1\C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: MLAZVCOGWVCOTB-RGEXLXHISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 344.83, ALogP 2.42, HBA 3, HBD 2, PSA 70.72, QED 0.66
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCNC)cc1
InChIKey: WYKWVXNIMJKSFS-YGJWIAMLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 439.6, ALogP 3.8, HBA 4, HBD 3, PSA 79.46, QED 0.41
Compound (SMILES): Nc1nc(N2CCC3(CCC[C@@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F
InChIKey: ILINPAZQNCUDMW-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY122 incubated for 30 mins by fluorescence based DIFMUP assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 424.5, ALogP 3.72, HBA 7, HBD 2, PSA 93.95, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]n4)nc23)cc1
InChIKey: KTGZHJWTKLQHBK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) by NanoBRET cellular target engagement assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.38, ALogP 4.58, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: AQYQGZWCMFDYDI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.58, ALogP 5.64, HBA 5, HBD 1, PSA 51.71, QED 0.32
Compound (SMILES): CCN(c1ccc(C(=O)O)cn1)c1cc(OCC(C)C)c(C(C)C)cc1NC(=O)c1ccccc1
InChIKey: VPBLZWMUUPXUPP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9cis-RA from human RXRalpha-LBD by competitive binding assay
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 475.59, ALogP 6.35, HBA 5, HBD 2, PSA 91.76, QED 0.36
Compound (SMILES): CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: PRSNGWLHNWGOKD-UHFFFAOYSA-N
Target: Phosphodiesterase isozyme 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V67
Assay: Inhibition of PDE4 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.54, ALogP 2.5, HBA 8, HBD 1, PSA 119.08, QED 0.59
Compound (SMILES): N#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: FKLAEEXSKVRKRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 304.31, ALogP 3.02, HBA 6, HBD 1, PSA 80.06, QED 0.78
Compound (SMILES): CC1(C(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]2C(F)F)COC1
InChIKey: LPKAQTRYJFAIKE-UYAOXDASSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 629.59, ALogP 5.02, HBA 8, HBD 2, PSA 127.74, QED 0.29
Compound (SMILES): CN(CCc1cccc(Cl)c1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: MTSKVFOMULNZMC-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 429.95, ALogP 2.79, HBA 6, HBD 1, PSA 70.59, QED 0.7
Compound (SMILES): CC[S+]([O-])Cc1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: TYEXOGDFILZQCS-MDZDMXLPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 479.65, ALogP 3.51, HBA 6, HBD 2, PSA 111.22, QED 0.59
Compound (SMILES): N#Cc1cnc2c(O)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: AIUNEQKZAPFXQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 3.28, HBA 5, HBD 1, PSA 63.39, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)c3c2)cn1
InChIKey: SNVGEJBNZKPTRP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 453.48, ALogP 5.56, HBA 6, HBD 3, PSA 96.76, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cc(OC)cc(OC)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: TZGKYTGLZGKPLR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 526.53, ALogP 3.96, HBA 9, HBD 3, PSA 161.89, QED 0.22
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUQUHXVJQOLBEL-PAPOMEPOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1296.5
Compound (SMILES): COc1cccc2nnn(CC(=O)N[C@@H](C)c3ccc(C)cc3)c(=O)c12
InChIKey: KCBGXCAHBBWRNE-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.39, ALogP 1.99, HBA 6, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(NCCCOC)nccc21
InChIKey: IBWROMQYRCOQPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.44, ALogP 4.33, HBA 6, HBD 1, PSA 65.11, QED 0.56
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIKey: LJMHAKIVRBTXAJ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 500.71, ALogP 5.78, HBA 5, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): CCNc1ccc(Cc2ccc(CCN)cc2C)cc1C(C)C
InChIKey: DNTOLFXKMLZNNX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 310.49, ALogP 4.64, HBA 2, HBD 2, PSA 38.05, QED 0.78
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NCc1ccco1
InChIKey: MKKFLWKXSDDIKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 284.36, ALogP 2.74, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): CC(C)CCn1cc(C#N)c2ccc(-c3noc(=O)[nH]3)cc21
InChIKey: WNVWZNZKDBQVNQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 296.33, ALogP 2.9, HBA 5, HBD 1, PSA 87.61, QED 0.8
Compound (SMILES): CP(C)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: ZYKQSVFRGAYPFG-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.41, ALogP 4.06, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cc3ccc(O)cc3oc2=O)cc1
InChIKey: GBKDKCGILPWGDO-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 109.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 608.71, ALogP 3.49, HBA 8, HBD 3, PSA 146.38, QED 0.2
Compound (SMILES): O=C1C2CCCN2C(=O)N1c1ccc(F)c(C(F)(F)F)c1
InChIKey: VCRSVVPDYXIOJF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 302.23, ALogP 2.78, HBA 2, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccs1
InChIKey: XKLDZRHFLSCFBG-QAPCUYQASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.54, ALogP 3.54, HBA 5, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): O=C(Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)s1)OCC1c2ccccc2-c2ccccc21
InChIKey: DZRTVTCCQYIFLG-ZDUSSCGKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.46, ALogP 2.18, HBA 9, HBD 4, PSA 160.21, QED 0.32
Compound (SMILES): COc1ccc2[nH]cc(CCc3nn(CC4CCCC4)c(=O)o3)c2c1
InChIKey: WYHAXZNIVSDTLE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.3, HBA 5, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): Oc1ncccc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: RYCWVDJHDBTEEA-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 454.46, ALogP 4.58, HBA 6, HBD 4, PSA 98.75, QED 0.36
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2cccc3ccccc23)c(Cl)c1
InChIKey: VZIRLMHQFQNKNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.31, ALogP 6.3, HBA 3, HBD 0, PSA 27.05, QED 0.38
Compound (SMILES): CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1
InChIKey: UKXFMMMDLFPBJW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 488.61, ALogP 4.03, HBA 5, HBD 1, PSA 84.3, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C\C(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: BVIRNVFYWMGLNY-WGIPAOIWSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 369.29, ALogP 1.87, HBA 3, HBD 5, PSA 144.16, QED 0.24
Compound (SMILES): CN(C)C1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)c2)CC1
InChIKey: DOSFSEODSLVZNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CNCc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
InChIKey: QKOIUSOQBDODLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 248.69 nM (pChEMBL 6.599999904632568)
Descriptors: MW 314.78, ALogP 2.47, HBA 4, HBD 2, PSA 72.42, QED 0.78
Compound (SMILES): COC(=O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIKey: ZSUPTLWWCSHPTM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 499.12, ALogP 3.17, HBA 5, HBD 4, PSA 128.97, QED 0.32
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccc(F)cc4)CC3)cc2C1=O
InChIKey: RMXGCHHYNPXIEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 532.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 397.49, ALogP 3.04, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: PNSNIUNNSOVHCB-VXNXSFHZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.52, ALogP 2.77, HBA 6, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: ZSXIADRXIILVAE-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 517.16, ALogP 6.29, HBA 5, HBD 2, PSA 52.57, QED 0.31
Compound (SMILES): COc1ccc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1
InChIKey: MEICXGLBKRSELJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 by SPR assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.31, ALogP 5.04, HBA 4, HBD 0, PSA 39.94, QED 0.58
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: KSUPSBDNUMSNQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.49, ALogP 3.83, HBA 3, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIKey: HQFIWJKVWLGQPU-OAQYLSRUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.55, ALogP 3.17, HBA 6, HBD 2, PSA 107.53, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C(F)(F)F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: VHHHALBEJUXAAW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 686.73, ALogP 6.5, HBA 8, HBD 2, PSA 128.17, QED 0.14
Compound (SMILES): Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)nc23)s1
InChIKey: NHZWMAATXAEAIE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.58, ALogP 5.42, HBA 7, HBD 2, PSA 99.27, QED 0.33
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C#CCCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1
InChIKey: KSMIEGCVBFRHBQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 563.52, ALogP 2.02, HBA 8, HBD 2, PSA 159.93, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5ccsc5)cc34)cc2)no1
InChIKey: PZJPWXRNRPHPNP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.57, ALogP 5.9, HBA 7, HBD 3, PSA 108.73, QED 0.28
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PTCMVGOQRMWOTP-MVBWARRXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 821.96, ALogP 1.31, HBA 9, HBD 9, PSA 282.08, QED 0.06
Compound (SMILES): c1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1
InChIKey: ZFVADCRXDVRGHS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 452.56, ALogP 7.74, HBA 3, HBD 0, PSA 35.01, QED 0.26
Compound (SMILES): Fc1ccc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)cc1
InChIKey: UWWDGFCKMLJGIQ-CSKARUKUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 344.39, ALogP 4.88, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc2[nH]ncc2c1
InChIKey: LKZQWKFZALMAFI-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasorelaxation of phenylephrine-induced contraction
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.64, ALogP 7.32, HBA 2, HBD 2, PSA 57.78, QED 0.22
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(=S)n(CN(CC)CC3CC3)nc12
InChIKey: CNBJMHHTGWDMBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 371.51, ALogP 3.28, HBA 7, HBD 0, PSA 47.47, QED 0.6
Compound (SMILES): CN(C)CCc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccncc1
InChIKey: VFMOQQJHZNJNFG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using C-terminus recombinant MBS (654-880 residues) as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.5, ALogP 3.09, HBA 7, HBD 1, PSA 76.58, QED 0.67
Compound (SMILES): CSc1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: CKQGHSFGJJURHZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.4, ALogP 3.37, HBA 5, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): Clc1ccc2[nH]c(-c3ncco3)c(-c3ccccc3)c2c1
InChIKey: WMXXAUMCMUUULV-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.74, ALogP 5.14, HBA 2, HBD 1, PSA 41.82, QED 0.56
Compound (SMILES): Br.CC1(C)N=C(N)N=C(N)N1OCCCCc1ccccc1
InChIKey: ZAEUEMLTMHZEJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 289.38, ALogP 1.62, HBA 6, HBD 2, PSA 89.23, QED 0.78
Compound (SMILES): COc1cc(CNCCN2CCCCC2)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: GTQUPPRBKSJHFU-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 500.65, ALogP 4.35, HBA 7, HBD 4, PSA 98.33, QED 0.23
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5ccccc5Br)CC4)CC3)c2c1
InChIKey: KNTKFOVCJLHVIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.54, ALogP 3.47, HBA 5, HBD 1, PSA 72.12, QED 0.44
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCc3cccs3)ccc12
InChIKey: ZJHIVVKZTWNFMD-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 435.55, ALogP 4.28, HBA 6, HBD 2, PSA 71.7, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2C(F)(F)F)cc1
InChIKey: TVOGHPMUJDSQML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 452.48, ALogP 5.87, HBA 3, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): c1ccc(CCNc2nccc(N3CCOCC3)n2)cc1
InChIKey: OETVKKOWRDFLAU-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide dihydrate as fluorogenic substrate preincubated with enzyme followed by substrate addition and measured every 5 mins for 60 mins by fluorescence based analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 284.36, ALogP 1.97, HBA 5, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): COc1cc(C)ccc1[C@H](C)NC(=O)[C@H](C)n1nnc2ccccc2c1=O
InChIKey: AOPMTWFMINSQGV-KBPBESRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.42, ALogP 2.55, HBA 6, HBD 1, PSA 86.11, QED 0.75
Compound (SMILES): O=C(O)C[C@@H](c1ccc(OCc2ccc3nc(-c4ccccc4)nn3c2)cc1)c1ccon1
InChIKey: KIZDOKWMTBVGAP-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.46, ALogP 4.57, HBA 7, HBD 1, PSA 102.75, QED 0.38
Compound (SMILES): Cc1cccnc1CNC(=O)c1c(N)nc(-c2ccco2)nc1OC[C@H](C)O
InChIKey: CZOGJFVDQVTTBG-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine 2A receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 383.41, ALogP 1.71, HBA 8, HBD 3, PSA 136.39, QED 0.56
Compound (SMILES): CN1C[C@@H](c2ccccc2)CC1=O
InChIKey: NJSMSOSBMMZSSB-JTQLQIEISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 629000 nM (pChEMBL 3.200000047683716)
Descriptors: MW 175.23, ALogP 1.63, HBA 1, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: AJAGUIOCVBDKSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): COc1cc(-c2cnc3c(-c4cccc(NC(=O)N5CCOCC5)c4)snc3c2)ccc1N
InChIKey: RKKXNLSIYBRUEL-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 461.55, ALogP 4.48, HBA 7, HBD 2, PSA 102.6, QED 0.43
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5c(F)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: NXZFXWMSOYQGPE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 578.01, ALogP 6.98, HBA 7, HBD 1, PSA 88.69, QED 0.24
Compound (SMILES): O=C1CCCCCNCc2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
InChIKey: FWHGXAVKRXWJSP-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 652.97, ALogP 8.4, HBA 4, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccc(C(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: AJBMWVZIHNZMJL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 509.53, ALogP 5.17, HBA 3, HBD 3, PSA 95.66, QED 0.23
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1SC(F)F)c1cnn2cccnc12
InChIKey: RWKWIECPQOPKSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 420.83, ALogP 4.34, HBA 6, HBD 2, PSA 87.97, QED 0.47
Compound (SMILES): c1ccc(CCCCN2CCCc3ccccc3CC2)cc1
InChIKey: LAWIQXZTFKJSQG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)CCC(=O)c1ccc(F)cc1F
InChIKey: JMKJDSCXRJKPBF-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 284.31, ALogP 1.61, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CC1(C)NC(=O)N(c2ccnc3ccccc23)C1=O
InChIKey: YSMZLYPNHLPIEK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 255.28, ALogP 2.07, HBA 3, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): Cc1c(/N=C/c2cn(C(=O)c3ccc(Cl)cc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: VMNXVJFACODTCJ-MUFRIFMGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 468.94, ALogP 5.53, HBA 6, HBD 0, PSA 61.29, QED 0.33
Compound (SMILES): Oc1ccccc1CNC1CCN(Cc2ccccc2)C1
InChIKey: GMSWYGVWFRVORO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 2258 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CCOC(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: YEAZHIXNRZYZFW-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 284.36, ALogP 3.99, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(Nc1ccc(F)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: TXHQTGQOMAPCND-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.3, ALogP 4.39, HBA 3, HBD 2, PSA 66.4, QED 0.63