lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIKey: PIBARDGJJAGJAJ-NQIIRXRSSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of factor D in human serum assessed as decrease in alternative pathway of complement-mediated hemolysis of PNH erythrocytes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 580.42, ALogP 3.74, HBA 8, HBD 1, PSA 122.97, QED 0.27
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5ccn(CC6CC6)c5)nn34)ccnc2c1
InChIKey: BVVKEHRJVHTZJC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 432.51, ALogP 4.2, HBA 9, HBD 0, PSA 79.36, QED 0.38
Compound (SMILES): Cc1cc(N2CCc3sccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: VIUPXTKFKKQVLV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Channel opening activity at KCNQ2 (unknown origin) expressed in CHO cells after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.54, ALogP 5.3, HBA 3, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): C=C(Cc1ccc(-c2cnc(N)nc2)cc1)c1nc2cc(C#N)ccc2n1Cc1ccccc1Cl
InChIKey: VJNHFGGSHGJDJG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 476.97, ALogP 5.9, HBA 6, HBD 1, PSA 93.41, QED 0.33
Compound (SMILES): CCCCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: VMAHRUKAFXNMJV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.53, ALogP 2.6, HBA 8, HBD 3, PSA 129.57, QED 0.46
Compound (SMILES): COCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: ZURCQSWCIVUKDR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.59, ALogP 4, HBA 9, HBD 5, PSA 159.08, QED 0.09
Compound (SMILES): O=C(Nc1cccc2ncsc12)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: FHXPZOILFJDFHI-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.47, ALogP 4.13, HBA 4, HBD 2, PSA 64.26, QED 0.55
Compound (SMILES): CC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCC2CCN(C)CC2)cc1
InChIKey: YEGWUMQZXQHCNV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 479.69, ALogP 5.9, HBA 4, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@]2(C)C1=O)O/C(=C\c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C4=O
InChIKey: UYJAKOHZWLQRJJ-NZVVRSBTSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 558.63, ALogP 6.14, HBA 8, HBD 3, PSA 130.36, QED 0.3
Compound (SMILES): COC(=O)Nc1ccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)cc1
InChIKey: CTZFBQFOICKJLC-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1.422 nM (pChEMBL 8.850000381469727)
Descriptors: MW 517.59, ALogP 4.56, HBA 6, HBD 6, PSA 136.74, QED 0.16
Compound (SMILES): Cc1ccc(CC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NS(=O)(=O)c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: PIIWCHCFSUCMHL-QNGWXLTQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Bid-BH3 peptide binding to Mcl-1 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 720.85, ALogP 6.3, HBA 8, HBD 3, PSA 156.74, QED 0.06
Compound (SMILES): CCn1c2ccccc2c2cc(CNC3CCCc4ccccc43)ccc21
InChIKey: PUQGENRBXGZWDZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human 6xHis-tagged PRMT5 expressed in bacterial expression system using histone H2A as substrate after 2 hrs in presence of by S-[methyl-3H]adenosylmethionine by liquid scintillation counting
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.5, ALogP 5.98, HBA 2, HBD 1, PSA 16.96, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: UDAIGXFRPSVDEK-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 8.435 nM (pChEMBL 8.069999694824219)
Descriptors: MW 474.56, ALogP 4.39, HBA 5, HBD 5, PSA 107.64, QED 0.21
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccccc1Br)C4=O
InChIKey: WTNJAKHLAOHWPP-GQYLSGJXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.31, ALogP 4.6, HBA 7, HBD 2, PSA 110.13, QED 0.45
Compound (SMILES): O=c1c2c(oc3ccc(Br)cc13)CCN(Cc1ccccc1)C2
InChIKey: WRGPWRBWCYJJDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.25, ALogP 4.11, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): O=c1[nH]cnc2ccc(-c3cnn4ccccc34)cc12
InChIKey: HLSCIXSRNUJXBR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 262.27, ALogP 2.24, HBA 4, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCSCC1
InChIKey: JKEVUGSURXABEA-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 216.35, ALogP 0.94, HBA 3, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): CCOc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: KVBSXCPLSAIKFP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 472.6, ALogP 5.14, HBA 9, HBD 2, PSA 102.67, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3ccc4ccccc4n3)CC2)cc1
InChIKey: RJGAQSNTMZRKHW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.51, ALogP 3.19, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(C(=O)CC4CCOC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: KXFLETDZYWFLRT-QRWMCTBCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 558.66, ALogP 2.45, HBA 10, HBD 1, PSA 137.77, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: FQRFXKAFUPLOAX-CEHITHPWSA-N
Target: Mannan-binding lectin serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48740
Assay: Inhibition of MASP1 (unknown origin)-induced lectin pathway by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 3752.35
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: CDFSUTZDPRORMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 364.41, ALogP 0.25, HBA 8, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): CN(CCO)C(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCl)c1
InChIKey: IWXXXGSWHFSSBI-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human HepG2 cells assessed as activation of PPRE incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.89, ALogP 2.28, HBA 5, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): N#Cc1nc(NC[C@H](O)c2ccccc2)nc(N2CCOCC2)n1
InChIKey: DLVIQZHJLFTHNM-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 326.36, ALogP 0.73, HBA 8, HBD 2, PSA 107.19, QED 0.83
Compound (SMILES): CC(C)CCN1CC[Si]2(CCCc3ccccc32)CC1
InChIKey: DZORAYSBOIWZSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 287.52
Compound (SMILES): CC(C)(CC(=O)On1nnc2ccccc2c1=O)CN1C(=O)c2cc3oc(-c4ccc(Cl)cc4)cc3n2C1=S
InChIKey: NKLLLNRCORUHHW-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of activation of recombinant human pro-heparanase expressed in CHO cells by dimethylmethylene blue based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 562.01, ALogP 4.32, HBA 10, HBD 0, PSA 112.46, QED 0.22
Compound (SMILES): CC(C)CCc1ccc(C(C)c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: UVYLLQWZVGIURX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 442.01, ALogP 7.35, HBA 3, HBD 0, PSA 41.61, QED 0.3
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(CCC(=O)O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: SIFBQIMEQWYVBG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.03, ALogP 7.11, HBA 3, HBD 1, PSA 55.12, QED 0.28
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JEOIJXVKYVIEPU-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 664.18, ALogP 6.61, HBA 7, HBD 2, PSA 144.71, QED 0.08
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JWDDEDFQFOCWRN-LTQNRFLVSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.69, ALogP 6.15, HBA 3, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): COc1ccc(-c2nn3c(COc4ccnc5cc(OC)ccc45)nnc3s2)cc1
InChIKey: OBRMSYAFKPHWDX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 419.47, ALogP 4, HBA 9, HBD 0, PSA 83.66, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)NC1CCCCC1
InChIKey: YUEUHCXDPJPPIF-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2.894 nM (pChEMBL 8.539999961853027)
Descriptors: MW 450.58, ALogP 4.19, HBA 4, HBD 5, PSA 98.41, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CNC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(N)=O
InChIKey: JKOPRZRAWKFDSE-NWXODCAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FITC-labelled compound after 1 hr by fluorescence polarization method
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1780.2
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)c2c(N)onc2n1
InChIKey: VHCHSLNGRYDFEK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 393.83, ALogP 5.08, HBA 5, HBD 3, PSA 106.07, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccncc3)cn2O)cc1C#N
InChIKey: MPEVEOJEIVFMHM-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 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.35, ALogP 3.51, HBA 6, HBD 1, PSA 83.96, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: OOMVOHJPQJGBRI-UCSBRBPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant N-terminal His6-tagged ERalpha LBD (unknown origin) (299 to 554 residues) by surface plasmon resonance method
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1912.29
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C
InChIKey: VPLLJYZQZYTDSI-CSYZDTNESA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1214.57
Compound (SMILES): CC(C)=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1C
InChIKey: ZOGPHWGHDKOMEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 455.56, ALogP 5.53, HBA 3, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC[Se]CCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: SGCJXGOPQYLAIW-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 538.68
Compound (SMILES): CCOC(=O)c1sc(N/N=C2\C(=O)N(c3ccccc3)N=C2N)c(C(=O)OCC)c1C
InChIKey: QATCFYALLKUORE-HMAPJEAMSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.49, ALogP 2.5, HBA 10, HBD 2, PSA 135.68, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C4CCOCC4)nc3n2)cc1CO
InChIKey: SSTJSROOZICEBQ-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.54, ALogP 3.31, HBA 8, HBD 1, PSA 89.83, QED 0.63
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1OCCCN1CCCCC1
InChIKey: IRJFHCLGFHOMDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.92, ALogP 5.03, HBA 4, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): Cc1ccc(Nc2c(NC(C)CCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: ZPCDSQXLCVDHBZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 345.4, ALogP 2.2, HBA 6, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5cnn(C)c5)cc4c32)cc1
InChIKey: CODAHAZENHSGIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length human N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.43, ALogP 4.26, HBA 6, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): O=C([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1O.[K+]
InChIKey: LASDLCAQGWPKHW-UHFFFAOYSA-M
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 259.22, ALogP 2.67, HBA 4, HBD 2, PSA 100.67, QED 0.65
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(CCCN2CCOCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FMUUXEYYENBMNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3K-delta using PIP2:3PS as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 425.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 574.61, ALogP 3.28, HBA 8, HBD 1, PSA 110.3, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)NCC(=O)O)cc3)ncc2Cl)c1
InChIKey: XXROSDYUOWVLBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781-end residues) expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) peptide as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 496.91, ALogP 3.32, HBA 8, HBD 5, PSA 154.57, QED 0.25
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4nc(C(=O)O)cs4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: LFSPMNGMPNVYRD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 530.09, ALogP 7.91, HBA 5, HBD 1, PSA 68.01, QED 0.22
Compound (SMILES): [Br-].c1ccc(C[n+]2ccc(Cn3c4ccccc4c4ccccc43)cc2)cc1
InChIKey: XQKOWXCXDOUBEX-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 349.46, ALogP 5.18, HBA 1, HBD 0, PSA 8.81, QED 0.4
Compound (SMILES): COCCn1cc(-c2nn(C3CCN(C(=O)CN(C)C)CC3)c3ncnc(N)c23)cn1
InChIKey: AROVVUVQMWVPNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 0.64, HBA 10, HBD 1, PSA 120.22, QED 0.58
Compound (SMILES): N#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(N2CCOCC2)n1
InChIKey: DGNCYEKXMJMVGO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.3, ALogP 2.22, HBA 8, HBD 1, PSA 96.19, QED 0.88
Compound (SMILES): Cc1noc(C)c1-c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: CIJOVPIWGFQZFF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1/BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.33, ALogP 3.17, HBA 4, HBD 0, PSA 48.03, QED 0.74
Compound (SMILES): O=C(CCCCCn1cc(-c2cccc(Nc3c4ccccc4nc4ccccc34)c2)nn1)NO
InChIKey: UYYILNICPRFVKC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 466.55, ALogP 5.46, HBA 7, HBD 3, PSA 104.96, QED 0.12
Compound (SMILES): COc1ccc(-c2nc(Cl)cc(Nc3ccc(OCCN(C)C)cc3)n2)cc1
InChIKey: VUJKMOXGZYRVLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 4.49, HBA 6, HBD 1, PSA 59.51, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(-c2ccncc2)cc1)[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1
InChIKey: HKZHEMPZBMPOMP-XUTJKUGGSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.51, ALogP 5.36, HBA 5, HBD 1, PSA 71.95, QED 0.55
Compound (SMILES): COC[C@H](NC(=O)c1cccc2c1CCCC2)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: ZMVPXNGXCCVLTO-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 390.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(Nc3ccc(C#N)cn3)CC2)cc1
InChIKey: NWRQZKFLYJKOLM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.48, ALogP 2.62, HBA 6, HBD 1, PSA 95.32, QED 0.85
Compound (SMILES): COC(=O)CN(c1ccc(C(C)(C)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: ARCDBJRJSBUHIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.44, ALogP 2.28, HBA 5, HBD 1, PSA 83.91, QED 0.8
Compound (SMILES): Oc1ccc(Nc2nnnc3sc4c(c23)CCC4)cc1
InChIKey: WAUXMEICWDUJGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 38730 nM (pChEMBL 4.409999847412109)
Descriptors: MW 284.34, ALogP 3.02, HBA 6, HBD 2, PSA 70.93, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1C
InChIKey: UNWZCPRVEKWXAY-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.14, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: IMDMAPNWXDTADU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 436.58, ALogP 4.54, HBA 6, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIKey: YYIHYDZZPZESER-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 CHOK1 cells assessed as reduction in capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 489.37, ALogP 5.65, HBA 4, HBD 2, PSA 71.25, QED 0.53
Compound (SMILES): COc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: VDYTVNXJBMDQBM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.57, ALogP 4.75, HBA 9, HBD 2, PSA 102.67, QED 0.43
Compound (SMILES): COC(=O)c1ccc(N2CCCCCC2)c(NS(=O)(=O)c2ccc(CCCCC3CCN(C)CC3)cc2)c1
InChIKey: HLBWOHTYZSIRPE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 541.76, ALogP 5.71, HBA 6, HBD 1, PSA 78.95, QED 0.31
Compound (SMILES): Cc1cc(CC(=O)O)ccc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: MMMZGXPHEJLAFK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.41, ALogP 4.17, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(CCCCCNc1c(Nc2ccccc2)c(=O)c1=O)NO
InChIKey: HURDULDZEYXJRB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 317.35, ALogP 1.5, HBA 6, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): N#Cc1nc(NC[C@@H](O)c2ccccc2)nc(N2CCOCC2)n1
InChIKey: DLVIQZHJLFTHNM-CYBMUJFWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.36, ALogP 0.73, HBA 8, HBD 2, PSA 107.19, QED 0.83
Compound (SMILES): Clc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1Cl
InChIKey: VYZRYKRUOKTFTH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.25, ALogP 5.89, HBA 5, HBD 2, PSA 62.98, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCC/C=C\C[C@@H](C)C[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: VLJDERPUNDZPBC-VKUCXKIFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1438.7
Compound (SMILES): CC(C)CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: ZGCLHZNRQPZJTL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells assessed as suppression of T-current amplitude after 10 mins by whole cell patch clamp method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.39, ALogP 4.1, HBA 5, HBD 3, PSA 86.99, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\Oc3c(C)c(O)c4c(c3C2=O)OC2=CC(O)=C(C(C)=O)C(=O)[C@@]24C)c(OC)c1OC
InChIKey: LPWNVPKIDCGOOX-PPGHNPIWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.49, ALogP 3.86, HBA 10, HBD 2, PSA 137.82, QED 0.44
Compound (SMILES): N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc1
InChIKey: IDNMJVNHBSOWBD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.87, ALogP 2.87, HBA 5, HBD 1, PSA 86.09, QED 0.89
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: IIQJBVKNHBQWHS-HEVIKAOCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 558.63, ALogP 7.17, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)C1=NO[C@H]2OCC[C@@H]12)C(C)C
InChIKey: PCDYXIWTASWDHZ-GTTQVDNWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 645.82, ALogP 0.1, HBA 10, HBD 5, PSA 201.59, QED 0.15
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2n1
InChIKey: IXPDKUWIQODZDM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 443.38, ALogP 4.48, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CCCc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)N(c3ccc(C(F)(F)F)cc3)C4)cc(C)c2[nH]1
InChIKey: KNMQLFMUYKASBY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.55, ALogP 5.5, HBA 3, HBD 1, PSA 69.3, QED 0.52
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: YJHQHKNXQGUDCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 377.81, ALogP 1.33, HBA 6, HBD 2, PSA 133.96, QED 0.71
Compound (SMILES): O=C(O)c1ccc(-c2ccco2)cc1O
InChIKey: JMHDLVIXXOTNEF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 204.18, ALogP 2.35, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(=O)[nH]c1
InChIKey: FHDVDXXLSCUTNI-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.33, ALogP 4.33, HBA 3, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): Cn1nc(C2(C)CC2)c2ccc(Nc3n[nH]c4ncccc34)cc21
InChIKey: XDITXAVXUYECFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.38, ALogP 3.64, HBA 5, HBD 2, PSA 71.42, QED 0.6
Compound (SMILES): COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1O
InChIKey: FETIYUPFNCDKFC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.22, ALogP 2.83, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): Cc1c(-c2ccnc3ccccc23)ccc2nc(Cc3ccccc3)[nH]c(=O)c12
InChIKey: TXJOUSVTNUKIBO-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.45, ALogP 5.04, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1
InChIKey: MPXAADAXXFWYMY-NFBKMPQASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccnc3[nH]ccc23)cs1
InChIKey: YJAHNCBBOKXDSE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 334.4, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): N#Cc1cc([C@@H](CN2CCC2)Nc2nnnc3c(C(N)=O)cccc23)ccc1Cl
InChIKey: UVBULURUUGWOSB-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 407.87, ALogP 2.51, HBA 7, HBD 2, PSA 120.82, QED 0.64
Compound (SMILES): CN(C)CCCc1nnc(Nc2ccccc2)o1
InChIKey: HBYFCVCZTHCLLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 246.31, ALogP 2.31, HBA 5, HBD 1, PSA 54.19, QED 0.85
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3cccc(Cl)c3)S2)SC1(C)c1ccccc1
InChIKey: BWFNJSKTDJYJMQ-ATVHPVEESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 456.98, ALogP 4.64, HBA 6, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): O=C(NCCBr)c1ccc(Cl)cn1
InChIKey: CGJXDWNWPJBYAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAOB using benzylamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 24790 nM (pChEMBL 4.610000133514404)
Descriptors: MW 263.52, ALogP 1.86, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1
InChIKey: IBKJTCAKTVORBE-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.34, ALogP 4.73, HBA 4, HBD 2, PSA 92.18, QED 0.53
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4n[nH]c(=S)o4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: ZADYAZTTWZYTSD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.07, ALogP 7.8, HBA 5, HBD 1, PSA 59.64, QED 0.23
Compound (SMILES): N[C@@H](Cc1cccc(CO)c1)C(=O)O
InChIKey: OGLFMTLLZNGZPP-VIFPVBQESA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 195.22, ALogP 0.13, HBA 3, HBD 3, PSA 83.55, QED 0.64
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FYNZPHYKPPZBFB-MSTCJZGASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 30 mins by fluorescence method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.63, ALogP 4.33, HBA 6, HBD 2, PSA 110.8, QED 0.23
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4cc(O)ccc4c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: XWTSGGJKIDYBQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 543.56, ALogP 5.13, HBA 9, HBD 2, PSA 124.74, QED 0.32
Compound (SMILES): CCCCCOc1ccc(-n2cc(-c3ccncc3)nn2)cc1C#N
InChIKey: MUADKVOTWGTLOK-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 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 333.4, ALogP 3.77, HBA 6, HBD 0, PSA 76.62, QED 0.62
Compound (SMILES): C[C@@H](Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)c1ccccc1
InChIKey: IGBHNNFWJLUBKS-GFCCVEGCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 345.4, ALogP 1.93, HBA 6, HBD 4, PSA 107.53, QED 0.23