lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(N)=O
InChIKey: GBWDHKBLRMDDCK-DKTXOJPGSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1323.6
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: SFAJGGFDBDWTMC-BAGYTPMASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 632.67, ALogP 2.63, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): COc1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: FUYLUEPDEKXNMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.54, ALogP 4.9, HBA 4, HBD 1, PSA 74.77, QED 0.46
Compound (SMILES): CCCCCCCCCCC/C=C/C(=O)N1CCCCCCC1
InChIKey: IHILHWXYOHXCCT-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 321.55, ALogP 6.26, HBA 1, HBD 0, PSA 20.31, QED 0.32
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C(/Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2
InChIKey: CDKBQRLZHUMXQV-IMVLJIQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.55, ALogP 4.46, HBA 8, HBD 1, PSA 90.09, QED 0.4
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(OCC4CC4)c3)cc(C(C)C)c12
InChIKey: KATYKXXGQBFJLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 443.94, ALogP 4.39, HBA 7, HBD 3, PSA 105.99, QED 0.37
Compound (SMILES): O=C(Nc1nc(CP(=O)(O)O)cs1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: MIXVJWBARRQSLC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.32, ALogP 4.11, HBA 6, HBD 3, PSA 129.06, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2CNc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MTTJJKKZLLZUPK-UOVRCBJPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 884.09, ALogP 0.43, HBA 12, HBD 9, PSA 284.25, QED 0.12
Compound (SMILES): CCC(CC)Oc1ccc(C(=O)N2CCOC2=O)cc1
InChIKey: UQCFNGJLTHXVEA-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 277.32, ALogP 2.85, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=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](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(N)=O)c1
InChIKey: SBODERJBBPEJRV-ASNOGBRRSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1916.42
Compound (SMILES): CC(C)n1cc(NC(=O)c2ccc(Nc3ccc4ccccc4c3)cc2)c(=O)n(C2(C(=O)N[C@H]3CC(=O)OC3O)CC2)c1=O
InChIKey: JUEKXSNZEIXBRT-CTLOQAHHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 597.63, ALogP 2.98, HBA 10, HBD 4, PSA 160.76, QED 0.23
Compound (SMILES): COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1
InChIKey: RUOUETBOFZRKGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.45, ALogP 5.22, HBA 4, HBD 2, PSA 63.35, QED 0.43
Compound (SMILES): [2H]C1([2H])CCc2c1cc1c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC1
InChIKey: HUUSXLKCTQDPGL-BFWBPSQCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production incubated for 30 mins followed by nigericin sodium salt stimulation for 2 hrs post LPS challenge for 3 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cccc3OC(F)(F)F)cc2s1
InChIKey: FFERWAZVBAHCCT-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 345.73, ALogP 4.81, HBA 3, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): CCc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1
InChIKey: IQFKFQORYMNTEX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.41, ALogP 5.93, HBA 3, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: PIOCFBNLYJMPKS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): C[C@H](NCc1cccc(C(=O)O)c1)C(=O)NO
InChIKey: NYCYTEPMVYIQIM-ZETCQYMHSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 238.24, ALogP 0.37, HBA 4, HBD 4, PSA 98.66, QED 0.44
Compound (SMILES): Cc1nc(NC2(c3ccc(C(F)(F)F)cc3)CC2)c2cnn(C)c2n1
InChIKey: XBYSLZZQMIGOEQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 347.34, ALogP 3.79, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CC(Nc1cc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: VBIAKLBUMDSAKO-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.86, ALogP 4.67, HBA 4, HBD 2, PSA 62.71, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(C4=NCCN4)c(-c4ccc(F)cc4)oc3cc21
InChIKey: IBURBNJEPOGTIX-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 427.5, ALogP 3.69, HBA 5, HBD 1, PSA 74.91, QED 0.69
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)NNc3ccccc3)cc2N1C1CC1
InChIKey: IRWPMKSJWLDNDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.42, ALogP 2.78, HBA 4, HBD 2, PSA 64.68, QED 0.83
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNC(CF)C2
InChIKey: OHMCEYCPFVOSNY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 427.48, ALogP 4.54, HBA 5, HBD 2, PSA 67.24, QED 0.44
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2-c2cccc(F)c2)C3)ccn1
InChIKey: YIXNGZTVLPLRHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.45, ALogP 4.41, HBA 5, HBD 0, PSA 74.81, QED 0.49
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ncccc4Cl)C3)ccc2n1
InChIKey: AQSISDBCZFDDCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.85, ALogP 3.52, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CCCNC3)C2)c1
InChIKey: HBNZGEQYLPFQNN-DWFCJCDYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.72, ALogP 5.01, HBA 5, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): CC(C)C[C@@H](N[C@H]1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: KUUPATHXUAIQFZ-TVZXLZGTSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 513.64, ALogP 6.05, HBA 7, HBD 3, PSA 115.29, QED 0.25
Compound (SMILES): CC(C)c1cc2cccc(C(=O)NCC3C4CN(CC5CCOCC5)CC34)n2n1
InChIKey: BNLJBDBAFDHHJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 396.54, ALogP 2.79, HBA 5, HBD 1, PSA 58.87, QED 0.82
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1Cc1c[nH]cn1
InChIKey: YSCNOWHLCXMNDZ-CABZTGNLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.36, ALogP 2.61, HBA 4, HBD 2, PSA 61.27, QED 0.9
Compound (SMILES): COCCOCCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: VRIGYNRAPSGJJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 610.65, ALogP 4.01, HBA 12, HBD 3, PSA 166.13, QED 0.18
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](N)[C@H]2OC)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]1OC
InChIKey: OTKWDVPLXFVFHE-LSYQPHHASA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 734.89, ALogP 0.43, HBA 15, HBD 4, PSA 205.61, QED 0.17
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIKey: XEBRAMSBPJUGET-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human P110alpha (1 to 1068 residues)/N-terminal GST-fused p85alpha (1 to 724 residues) expressed in baculovirus expression system by ADP Hunter assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): C#CCCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: XNUCWDPJVQRZKC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 555.64, ALogP 8.87, HBA 2, HBD 1, PSA 40.54, QED 0.17
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(O)c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: IUQUWTOVRNIGDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 477.52, ALogP 2.88, HBA 8, HBD 4, PSA 142.36, QED 0.23
Compound (SMILES): O=S(=O)(Oc1ccccc1Cl)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: CQDCBCLWITTXGG-AATRIKPKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 107.38 nM (pChEMBL 6.96999979019165)
Descriptors: MW 589.07, ALogP 6.49, HBA 7, HBD 3, PSA 113.29, QED 0.17
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1F)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3F)[C@@H]1CC2
InChIKey: KTGRBNDUSNDAMR-BEFHDJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CO)n1
InChIKey: BQBNPQXFWWIVER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.97, ALogP 3.36, HBA 9, HBD 3, PSA 112.08, QED 0.43
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cccc(O)c2)c1
InChIKey: HDBQZCCNZOGXEE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP 5.08, HBA 4, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIKey: PYGWCQMTRPAMGJ-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.5, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)(C)C)nn1C
InChIKey: GWGYOEFAMBIJPC-INIZCTEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 396.5, ALogP 1.84, HBA 6, HBD 1, PSA 94.26, QED 0.46
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(C(C)CC)C(=O)N12)C(=O)Nc1ccccc1C
InChIKey: HTFJGDBBWXQQCN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 448.59, ALogP 5.15, HBA 5, HBD 1, PSA 74.13, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: VDGMDLWYOUANBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.37, ALogP 4.28, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccccc4)ccc3o2)cc1OC
InChIKey: UFNSVQPSINCJSC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.4, ALogP 4.76, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cncc4[nH]ccc24)C(=O)C3(C)C)cn1
InChIKey: GXJMSBHSODGFPG-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 838.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 369.43, ALogP 4.28, HBA 4, HBD 1, PSA 74.77, QED 0.57
Compound (SMILES): CC1(C)CCSc2ccc(C#Cc3cccc(C(=O)O)n3)cc21
InChIKey: GTCFCUSLARKKEK-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 323.42, ALogP 3.95, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccccc2)CC1
InChIKey: ZMAVQUKGEDDCHL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.49, ALogP 3.44, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(NCCN4CCOCC4)nc32)c1
InChIKey: DIVDTFZGWDUARK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 523.52, ALogP 3.47, HBA 9, HBD 3, PSA 108.81, QED 0.28
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCCN(Cc2ccc(Br)cc2)CC1
InChIKey: MUUUWKZHRIBDRL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.21, ALogP 5.63, HBA 3, HBD 1, PSA 41.03, QED 0.54
Compound (SMILES): NC(=O)c1ccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)cc1
InChIKey: LKFLRBIQIXBCCO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.35, ALogP 2.87, HBA 5, HBD 2, PSA 93.51, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.[Na+]
InChIKey: HUSSHFSBEDTSLR-UHFFFAOYSA-M
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.45, ALogP 5.07, HBA 5, HBD 2, PSA 97.11, QED 0.4
Compound (SMILES): COc1ccccc1CCN1CCC(CCc2ccccc2OCCF)CC1.Cl
InChIKey: YFHDJRXKUBGRGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in HEK293 cells after 60 mins by scintillation spectrometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.52, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): COCCNc1nc(Nc2ccc(C)cn2)c2ccccc2n1
InChIKey: CPMBHGMFGUYJLC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.37, ALogP 3.14, HBA 6, HBD 2, PSA 71.96, QED 0.68
Compound (SMILES): O=c1ccc2ccccc2[te]1
InChIKey: XKISACYHJSOTET-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.75
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCOc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UBWFOFQYWMLOHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 418.56, ALogP 3.22, HBA 4, HBD 2, PSA 98.49, QED 0.58
Compound (SMILES): Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c(C(N)=O)c2)c1
InChIKey: ZLCMBRVGAWLHJB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 538.47, ALogP 3.94, HBA 6, HBD 1, PSA 99.68, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(N)cc2)cc1
InChIKey: KKJUZXSWYRQFCO-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 296.41, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: XGXZJWFQBZMXON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 437.5, ALogP 3.87, HBA 5, HBD 1, PSA 75.17, QED 0.53
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ccc(C(F)(F)F)cn4)C3)ccc2n1
InChIKey: FCXBIWNQZDIOLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 400.4, ALogP 3.88, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): C[C@@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: POLFXOSYBGYACO-MISYRCLQSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.56, ALogP 5.02, HBA 7, HBD 3, PSA 115.29, QED 0.35
Compound (SMILES): CCSc1ccc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cccc(F)c2)cn1
InChIKey: JCGSSDBZKLLZAY-XRKRLSELSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 584.56, ALogP 6.62, HBA 6, HBD 1, PSA 58.48, QED 0.21
Compound (SMILES): COc1cc(Cn2c3ccccc3c3ccccc32)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: YYRLBGHVLLUDDC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 501.56, ALogP 5.95, HBA 5, HBD 1, PSA 56.73, QED 0.3
Compound (SMILES): CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: OOMYIKQRRZLESA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 25110 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.3, ALogP 2.63, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Fc1ccc(Cn2c(N3CCNCC3)nc3ccc(Br)cc32)cc1Cl
InChIKey: RUOMXAZEQBJQME-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.72, ALogP 4.05, HBA 4, HBD 1, PSA 33.09, QED 0.69
Compound (SMILES): COC(=O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIKey: CQZBQLOYEXIMFO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.83, ALogP 6.11, HBA 4, HBD 0, PSA 40.46, QED 0.31
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: HZQWTEQVFAISGU-HXUWFJFHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 435.87, ALogP 3.64, HBA 4, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CC(C)CNc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: MUPXKRPDTNMIPA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 284.32, ALogP 2.51, HBA 5, HBD 2, PSA 90.94, QED 0.88
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(-c3nnc(C)o3)cc(C(F)(F)F)c2)c(F)c1
InChIKey: QGWFBTCMBJQAGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 516.45, ALogP 5.14, HBA 6, HBD 2, PSA 110.11, QED 0.33
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCc3ccccc3)c(OCc3oc4cc(OCC5CCCCC5)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: RVIRXUKDYXNKEW-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 736.79, ALogP 8.14, HBA 12, HBD 1, PSA 170.17, QED 0.08
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3cnc4ccccc43)c12
InChIKey: XAHJWGOHTQLOMU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 410.44, ALogP 4.73, HBA 7, HBD 1, PSA 94.65, QED 0.45
Compound (SMILES): COC(=O)c1ccc(OC/C(C)=C/CC/C(C)=C/COC(C)=O)cc1C
InChIKey: AMOJAQUXEMXFLH-ZYHSJPTQSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.45, ALogP 4.4, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): CN1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)C1
InChIKey: PYAUPELHUUVSOZ-RNTPBNQHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 435.51, ALogP 2.02, HBA 5, HBD 2, PSA 77.84, QED 0.69
Compound (SMILES): O=C(O)CCC(=O)N(CC1CCC1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]12
InChIKey: FTIDFGXKTAKHNS-DPPGTGKWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.57, ALogP 5.95, HBA 4, HBD 1, PSA 87.15, QED 0.44
Compound (SMILES): COC(=O)c1cccc(OCc2oc(-c3cccc(OC)c3)nc2C)c1
InChIKey: GIRBBNOMYMMYEM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): COC(=O)Cc1ccc(OCC(O)CN2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: OANREMIQEOYENB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A-adrenoreceptor in Sprague-Dawley rat vas deferens assessed as relaxation of (-)-noradrenaline-induced contractile response
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 412.53, ALogP 2.58, HBA 6, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): O=C1CCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: HGNBVXZRIOJJQX-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.36, ALogP 3.06, HBA 3, HBD 1, PSA 45.47, QED 0.79
Compound (SMILES): CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21
InChIKey: BPIWZDNVMQQBQX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.93, ALogP 2.6, HBA 9, HBD 3, PSA 148.91, QED 0.34
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C(C)C
InChIKey: SSVSKCKWUAPYHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 520.59, ALogP 4.25, HBA 8, HBD 1, PSA 92.07, QED 0.41
Compound (SMILES): N[C@H](Cc1cc(Cl)cc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: BVVVTCHBCLYRTJ-CQSZACIVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2(R) receptor flip isoform expressed in sf9 insect cell membranes by TopCount method
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 291.73, ALogP 2.67, HBA 3, HBD 3, PSA 83.55, QED 0.81
Compound (SMILES): Cc1cc2c(o1)c(C(=O)Nc1ccccc1F)cc1nc(Nc3c(Cl)cccc3Cl)[nH]c12
InChIKey: IKHHEZXTMIZYGD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.3, ALogP 7.06, HBA 4, HBD 3, PSA 82.95, QED 0.26
Compound (SMILES): COc1c(C(=O)O)cccc1C(=O)NCc1cccc(Cl)c1
InChIKey: HTUDPBWYUBAZSU-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of His-tagged human APE1 expressed in Escherichia coli M15 assessed as reduction in cleavage of 26 mer substrate to 13 mer products pre-incubated for 30 mins before substrate addition for 15 mins using 5' end [32P] AP site containing 26 mer oligonucleotide by polyacrylamide gel electrophoresis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.74, ALogP 2.98, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: VXDRDRHWCPQJSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.47, ALogP 3.53, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1cccc(Br)c1
InChIKey: FQTYCVLPMMGYPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.27, ALogP 4.03, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC(C)O)C5)ncc3F)cc2n1C(C)C
InChIKey: YJGGMTJSWVEDCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 493.56, ALogP 4.54, HBA 8, HBD 2, PSA 91.99, QED 0.41
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(C(F)(F)F)ccc2NC1=S
InChIKey: UXCGQYRRXWYYRY-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 362.42, ALogP 5.32, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIKey: YCANTYAOGZQCIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2189 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.59, ALogP 4.55, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(Br)cc3)c3ncn(C4CCCCO4)c3n2)CC1
InChIKey: FPWZPHRMJWCVIL-PNQCFJQRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.42, ALogP 4.71, HBA 8, HBD 3, PSA 102.91, QED 0.48
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3cc(Cl)ccc32)c1
InChIKey: BZJCZDVCLIWRFK-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 608.02, ALogP 5.03, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2Cc2ncc[nH]2)cc2c1OCC2)C(=O)O
InChIKey: WGZUJVATZJJXSA-QFIPXVFZSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1770 nM (pChEMBL 5.75)
Descriptors: MW 637.74, ALogP 2.91, HBA 8, HBD 7, PSA 212.38, QED 0.07
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc1
InChIKey: HGRZDHTXYWGFAI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.38, ALogP 2.78, HBA 7, HBD 3, PSA 130.51, QED 0.52
Compound (SMILES): Cc1cc(C)c(OCCOCCN2CCN(CCO)CC2)c(C)c1.Cl.Cl
InChIKey: OCUZJTAIWMVEJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from recombinant human 5-HT6 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.48, ALogP 1.62, HBA 5, HBD 1, PSA 45.17, QED 0.69
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2Cl)CC1)c1ccccc1
InChIKey: QCVDQGWIVWFTDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 394.92, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c1N=C2
InChIKey: KCSBFTRKHAXPQM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.56, ALogP 5.73, HBA 9, HBD 3, PSA 136.06, QED 0.2
Compound (SMILES): NCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: SBLIKFBWCULFJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.62, ALogP 3.67, HBA 9, HBD 3, PSA 106.15, QED 0.39
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cccc3OC(F)(F)F)cc2o1
InChIKey: QCALSLDNUJEBLG-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.66, ALogP 4.34, HBA 3, HBD 1, PSA 55.23, QED 0.76
Compound (SMILES): CCOc1ccccc1N1CCN(CCNC(=O)c2ccccn2)CC1
InChIKey: MGEBVTZNSCZOCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.82