lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIKey: LTWLHSGRHSQKPS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.77, ALogP 4.23, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC(C)NCC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: MURTYQGTYQDEBX-NCRIQYHFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 466.03, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CN)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JGVFGBUOLXVAMA-BYYCAQQYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to NRP1 (unknown origin) by MST analysis
Measurement: Kd = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 3739.23
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3ccccc3Cl)cc2)Oc2cc(O)ccc21
InChIKey: YZNPHURTRZMUMS-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.81, ALogP 5.24, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: PXXIVSWTJVQUHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.41, ALogP 3.54, HBA 4, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccccc4)cc13)CCC2
InChIKey: GFQJZLWPHPZNDW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 276.34, ALogP 4.1, HBA 3, HBD 1, PSA 48.14, QED 0.77
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: XCXRKRLEOORLDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 537.69, ALogP 5.38, HBA 6, HBD 1, PSA 85.13, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: KVSCNLDAKKIHSG-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) by fluorescence polarization method
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 835.94, ALogP 2.19, HBA 14, HBD 4, PSA 223.37, QED 0.14
Compound (SMILES): CN(C)CCn1nnnc1Sc1ccnc2nc(SCc3ccc(Br)cc3)nn12.Cl
InChIKey: AQFMAESPVMFDRF-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of DCN1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 492.43, ALogP 2.88, HBA 11, HBD 0, PSA 89.92, QED 0.27
Compound (SMILES): COc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1O
InChIKey: NGSBQVKCJPOFSC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine IAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.46, ALogP 3, HBA 5, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MQZVRBYKPXBIFC-NAJFOXDESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 618.82, ALogP 4.63, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): COc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)c(OC)c1OC
InChIKey: CMULYEZYDUFFOB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine IAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 428.51, ALogP 3.31, HBA 6, HBD 1, PSA 77.1, QED 0.67
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: JSOYACBYTRVAPS-UYRXBGFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 850.09 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.49, ALogP 0.28, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1
InChIKey: TYADPSVGAMYKRB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.33, ALogP 1.8, HBA 6, HBD 1, PSA 66.55, QED 0.79
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCC(=O)NO)cc1
InChIKey: RSNIBRDBUZUEQC-WQLSENKSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.34, ALogP -0.76, HBA 5, HBD 4, PSA 127.84, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: FMKGFXKFRBNTKD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): CC12CCC(O)CC1CCc1cnn(-c3ccccc3F)c12
InChIKey: DBSGXCMDTJDCDK-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of 22-NBD-Chol from aster A (unknown origin) by fluorescence polarization method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.38, ALogP 3.38, HBA 3, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3F)c2cc1C(N)=O
InChIKey: KYJMGZFTFUOCOO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.92, ALogP 4.38, HBA 5, HBD 3, PSA 98.5, QED 0.47
Compound (SMILES): CN(C)C[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: CKNCMNXJRVBWSJ-NDKRRWIDSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 684.89, ALogP 4.25, HBA 7, HBD 3, PSA 126.14, QED 0.25
Compound (SMILES): c1ccc(Cn2nnnc2C(c2cccnc2)N2CCNCC2)cc1
InChIKey: JSERPLUABIILRN-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Negative allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as decrease in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 335.42, ALogP 1.11, HBA 7, HBD 1, PSA 71.76, QED 0.75
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3cccc(Br)c3)c2)Oc2cc(O)ccc21
InChIKey: OJJXIEOGLJSBBW-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.26, ALogP 5.35, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): Cc1cc2n(n1)C1(CCN(C(=O)c3cccc(F)c3)CC1)CC(=O)N2CC1CC1
InChIKey: FABJNSZIAFHVDW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human Kappa-opioid receptor expressed in CHO cell membrane assessed as induction of [35S]GTPgammaS binding by measuring G protein activation incubated for 60 mins by liquid scintillation counting assay
Measurement: EC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 396.47, ALogP 3.11, HBA 4, HBD 0, PSA 58.44, QED 0.8
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: ZUHQOLLTRXGOBT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 337.34, ALogP 3.63, HBA 4, HBD 1, PSA 88.47, QED 0.57
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)ccc1-n1cc(O)c(=O)c(C(=O)O)c1
InChIKey: ISXQKXSPTAKUQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.45, ALogP 1.83, HBA 7, HBD 3, PSA 135.66, QED 0.56
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(-n3nccn3)cc2)c1
InChIKey: JNSHSGXVIAKESW-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 443.58, ALogP 4.85, HBA 6, HBD 0, PSA 63.91, QED 0.44
Compound (SMILES): O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: CGVKNJMFMGKBIW-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cccs4)on3)cc2)c1
InChIKey: VEJFBFZLBBRYQB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.42, ALogP 5.08, HBA 5, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCO
InChIKey: WFUCJTKVCAKZNK-RUZDIDTESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 560.7, ALogP 3.69, HBA 6, HBD 4, PSA 122.82, QED 0.28
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2scnc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: IAKZICMRPUBHTQ-OAHLLOKOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 461.02, ALogP 3.14, HBA 10, HBD 3, PSA 132.86, QED 0.54
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2sccc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: BMFLMXUPFWKERE-MRXNPFEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 460.03, ALogP 3.74, HBA 9, HBD 3, PSA 119.97, QED 0.54
Compound (SMILES): Cn1cc(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)nn1
InChIKey: WSNUUWANFMECFW-GUJKFWMDSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.5, ALogP 3.56, HBA 8, HBD 0, PSA 83.42, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIKey: PRBWKAHBBPZNNA-FEWHJMLNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DZMFLSJHKOEKMY-DEOSSOPVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.6, ALogP 4.18, HBA 6, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): O=C(Nc1cccc(-n2ccc(-c3ccccc3)n2)c1)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(O)c1
InChIKey: MMVJKWGROZJXQD-UVNLRBHVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 685.57, ALogP 8, HBA 7, HBD 3, PSA 111.85, QED 0.16
Compound (SMILES): O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: BUWNIFLXDQDUPP-UIOOFZCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 50.25 nM (pChEMBL 7.300000190734863)
Descriptors: MW 533.03, ALogP 3.18, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(C)c(O)c(C)c3O[C@@H]21
InChIKey: NWLULZNUCXRIGV-AOIWGVFYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.38, ALogP 1.86, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): O=C1N[C@@H](Cc2cc(Cl)ccc2F)C(=O)N1c1cncc(F)c1
InChIKey: MMROTVDTGZNSHR-ZDUSSCGKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal His6-tagged recombinant SARS-CoV-2 MPro C145A mutant transfected in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 337.71, ALogP 2.68, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NHKJHUKHIYXMMF-SANMLTNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 502.66, ALogP 5.17, HBA 5, HBD 3, PSA 92.35, QED 0.35
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3ccccc3C2C(=O)N(Cc2ccc(F)cc2)C2CC2)s1
InChIKey: VMXBMYZXFYLGIA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.55, ALogP 3.48, HBA 5, HBD 3, PSA 115.41, QED 0.36
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
InChIKey: GEEPFSUHHUJJJQ-YNUHATHGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 651.77, ALogP 3.63, HBA 10, HBD 3, PSA 131.34, QED 0.22
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CSC23CC4CC(CC(C4)C2)C3)[C@H]1O
InChIKey: GVBJRZGRZWBVKZ-ODUMNJGYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 531.68, ALogP 0.66, HBA 11, HBD 4, PSA 151.65, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UDKWXFFSYFRRSL-LJAQVGFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 544.74, ALogP 6.34, HBA 5, HBD 3, PSA 92.35, QED 0.23
Compound (SMILES): [O-]/[N+](=C\c1ccc2cccc(O)c2n1)Cc1ccccc1
InChIKey: SHXQVJVENHOUOF-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 278.31, ALogP 3.07, HBA 3, HBD 1, PSA 59.19, QED 0.35
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(C(F)(F)F)nc3)CC2)s1
InChIKey: IXYFAZUDXPERCX-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 90.72 nM (pChEMBL 7.039999961853027)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(Cc2c(C)nc3ncnn3c2N(C)C)c1
InChIKey: QWQIQPIHCBTKIX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.39, ALogP 2.05, HBA 6, HBD 1, PSA 75.42, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc[n+](Cc3ccc(Br)cc3)c1)C2=O.[Br-]
InChIKey: YVCUMECKDXTOHI-UNUAAEKOSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.34, ALogP 5.01, HBA 2, HBD 0, PSA 30.18, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccccc2)n1
InChIKey: QTAWFIOFVDTWOX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.62, ALogP 6.82, HBA 6, HBD 5, PSA 128.34, QED 0.16
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ccc(C(F)(F)F)cc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: GJJQUHQSJVEHNN-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522, ALogP 4.7, HBA 8, HBD 3, PSA 119.97, QED 0.45
Compound (SMILES): COc1ncc(-c2cc(OCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: WKCMKCYOTNSPEK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 4967 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.5, ALogP 4.53, HBA 7, HBD 2, PSA 112.25, QED 0.29
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc4c(cn3)NCCC4)CC2)s1
InChIKey: QJMSJAICRGEYTH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 27.93 nM (pChEMBL 7.550000190734863)
Descriptors: MW 395.53, ALogP 3.12, HBA 6, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(/C=C/C(=O)NO)cc1
InChIKey: XXTLNJCUXJYBCH-KWUPLBGHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 301.3, ALogP 0.13, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CFKLRZPAONERNA-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 530, ALogP 6.18, HBA 6, HBD 1, PSA 70.59, QED 0.27
Compound (SMILES): CCCN1CCC(Nc2cc(C#N)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1
InChIKey: VDFCTSUFEJCENU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.62, ALogP 4.27, HBA 7, HBD 1, PSA 73.65, QED 0.54
Compound (SMILES): Cc1nc2ncnn2c2c1Cc1ccccc1N2
InChIKey: DUXYYJQFHATVAM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.27, ALogP 2.08, HBA 5, HBD 1, PSA 55.11, QED 0.51
Compound (SMILES): CCCNC(=O)COc1cc(C(C)C)ccc1C
InChIKey: PHFGOIZLVOOKJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 249.35, ALogP 3.02, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cn1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)c1=S
InChIKey: DTNXVYSHNSOFNS-YNUHATHGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 697.87, ALogP 4.31, HBA 11, HBD 3, PSA 123.38, QED 0.16
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCCN4)CC2)s1
InChIKey: QBFCYDPGASTWQU-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 394.54, ALogP 3.72, HBA 5, HBD 2, PSA 57.26, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CHMQWZIDBMILCP-HKBQPEDESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 631.82, ALogP 6.41, HBA 7, HBD 4, PSA 130.68, QED 0.14
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(S(C)(=O)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: JORUXLYCUVUWTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 7612 nM (pChEMBL 5.119999885559082)
Descriptors: MW 481.97, ALogP 3.72, HBA 9, HBD 1, PSA 121.58, QED 0.41
Compound (SMILES): CNc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1
InChIKey: YVBRATALIOPVTQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.47, ALogP 3.05, HBA 9, HBD 3, PSA 131.18, QED 0.48
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-UWVGGRQHSA-N
Target: Hypoxanthine-guanine-xanthine phosphoribosyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate FCR-3 / Gambia)
UniProt: P20035
Assay: Inhibition of Plasmodium falciparum HGXPRT by spectrophotometry
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2[nH]1
InChIKey: YUARJLHFFKZHAI-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 484.62, ALogP 2.79, HBA 6, HBD 1, PSA 87.64, QED 0.56
Compound (SMILES): CC(C)(C)Oc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC(C)(C)C)cc2)cc1
InChIKey: RTOCTWKJEOCEFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.51, ALogP 5.99, HBA 5, HBD 1, PSA 81.79, QED 0.52
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(n3)CCCN4)CC2)s1
InChIKey: JFAGLGCDMPPTBY-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 106.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.53, ALogP 3.12, HBA 6, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): c1ccc(-c2cnc3c(-c4ccncc4)coc3c2)cc1
InChIKey: OUCMFAIBZKUGQC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: QDHDQBGDPDPWIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.59, ALogP 6.8, HBA 6, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@H](CSC23CC4CC(CC(C4)C2)C3)NC(=O)OC(C)(C)C)[C@H]1O
InChIKey: PNXKAISZZIBAHY-INITUWMMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.25, ALogP 3.47, HBA 11, HBD 3, PSA 143.73, QED 0.35
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: BGWAFFAWXLVPSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: WGNWEPPRWQKSKI-AIEDFZFUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.5, ALogP 1.07, HBA 6, HBD 3, PSA 140.63, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IEPWYIMUGOQVAJ-LJAQVGFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 634.82, ALogP 6.32, HBA 9, HBD 3, PSA 136.47, QED 0.2
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C(C)C)c(=O)c3c2C)c1Cl
InChIKey: LOLGHIYCCWBOTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.97, ALogP 4.97, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): COc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C(=O)O)n2C
InChIKey: AVEGCCSZLDIRNC-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.185 nM (pChEMBL 9.729999542236328)
Descriptors: MW 742.7, ALogP 9.01, HBA 8, HBD 1, PSA 103.75, QED 0.15
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: HCBPOKJZBPXSHV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.5, ALogP 4.58, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: NKLQTLSLYGXNEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.49, ALogP 2.38, HBA 7, HBD 0, PSA 86.03, QED 0.65
Compound (SMILES): CNC(=O)c1ncn2nc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: DEMIJBHEBVXGEO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 5 mins in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCNc1cccc2cccnc12
InChIKey: XOVKZHWKOUZMPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.49, ALogP 4.27, HBA 4, HBD 2, PSA 63.25, QED 0.58
Compound (SMILES): O=S(=O)(c1cnc(CO)s1)N1CCC(c2cn3ncnc3cc2Cl)CC1
InChIKey: VDWUGKBZCWXGOB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.91, ALogP 1.9, HBA 8, HBD 1, PSA 100.69, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)cc1OC
InChIKey: VMSDWECWNGPMNW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 398.46, ALogP 4.13, HBA 5, HBD 2, PSA 85.89, QED 0.76
Compound (SMILES): CC(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIKey: PLUBTBPNKJAZMZ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: Q5F914
Assay: Activation of N-terminal His-tagged recombinant Neisseria gonorrhoeae ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 615.46, ALogP 6.14, HBA 5, HBD 1, PSA 71.95, QED 0.14
Compound (SMILES): COc1cccc(Cc2c(C)nc3ncnn3c2N(C)C)c1
InChIKey: RDSCBZOKSMIBGK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.36, ALogP 2.1, HBA 6, HBD 0, PSA 55.55, QED 0.74
Compound (SMILES): CCc1c(C)c2c(c(C)c1O)O[C@H]1C(=C(C)C(=O)[C@@H](O)[C@]1(C)OC)OC2=O
InChIKey: RDROCCUUDGVOON-HBFSDRIKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 376.41, ALogP 2.11, HBA 7, HBD 2, PSA 102.29, QED 0.76
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccccc4)cc3c2)cs1
InChIKey: QBUHBXIJSBYBKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.41, ALogP 5.25, HBA 3, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1
InChIKey: ITTXKNUVPPNQFN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.34, ALogP 2.09, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1-c1ccccc1
InChIKey: JFAWJVBCLVAICC-HHTJIARGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 14.41 nM (pChEMBL 7.840000152587891)
Descriptors: MW 591.11, ALogP 7.26, HBA 7, HBD 2, PSA 92.27, QED 0.17
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: XPLFYKQXFLCRKK-PDGQHHTCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 543.13 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.41, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: WBSSDNUXSFOQKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.61, ALogP 6.68, HBA 7, HBD 2, PSA 103.59, QED 0.23
Compound (SMILES): CCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: LVDJKNQXHCSNIF-LGOICXCGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(NCc3ccccc3)c(N3CCN(C)CC3)c3cc4ccccc4cc32)cc1
InChIKey: UHOJQTZMHYGNLL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of MDP-induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 1 hr followed by MDP addition and measured after 18 hrs by spectrophotometric analysis
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 524.69, ALogP 5.7, HBA 6, HBD 1, PSA 57.58, QED 0.31
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)Oc2cc(O)ccc21
InChIKey: KPXJTKPDBLGJDU-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.81, ALogP 5.24, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): CC(CCc1cnnn1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O)C(=O)O.Cl
InChIKey: TYOPEUUFYBMBFA-HSDXSPTGSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from rat GluK2
Measurement: Ki = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 340.34, ALogP -0.38, HBA 7, HBD 4, PSA 154.64, QED 0.5
Compound (SMILES): [2H]C1([2H])CC(c2cn3ncnc3cc2Cl)CC([2H])([2H])N1S(=O)(=O)c1cnc(C)o1
InChIKey: URAUBDCJGRESTK-CQOLUAMGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc(C)nc3C)CC2)s1
InChIKey: NTAXQZBUUBSGAN-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 85.52 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.51, ALogP 3.38, HBA 5, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(Br)cc3)nn2)cc1
InChIKey: SPVCTEYNZQCYAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 479.38, ALogP 3.28, HBA 6, HBD 2, PSA 115.04, QED 0.52
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1Cl)P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: MLVFDHOACFPIAC-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: Q5F914
Assay: Activation of N-terminal His-tagged recombinant Neisseria gonorrhoeae ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 593.96, ALogP 7.38, HBA 3, HBD 1, PSA 46.17, QED 0.13
Compound (SMILES): COc1cccc(COc2cccc(/C=C3\Oc4cc(O)ccc4C3=O)c2)c1
InChIKey: NLTSTYAECRXBDS-UUYOSTAYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.39, ALogP 4.6, HBA 5, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCN1CCN(C)CC1
InChIKey: JFPVGCZTHNVXTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.48, ALogP 1.86, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PJWGACMFBZFAPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 557.57, ALogP 3.24, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4csc(Br)c4)cc3F)ncnc2cc1OC
InChIKey: QNVCSCOPGDYDIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 252.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 586.44, ALogP 5.88, HBA 7, HBD 3, PSA 114.47, QED 0.21
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AVUXLVYBASDKOX-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 505.55, ALogP 2.22, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3ncc(Cl)c(OC4CCCCC4)n3)cn2)cc1
InChIKey: LPFKHLSRWYMGQF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.91, ALogP 3.95, HBA 8, HBD 3, PSA 114.19, QED 0.37
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)ccc12
InChIKey: PPCVYOIHJUDHNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 440.84, ALogP 2.56, HBA 6, HBD 2, PSA 128.7, QED 0.59