lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIKey: TXNHFYXITMTYBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.82, ALogP 4.64, HBA 3, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnn2ccnc12
InChIKey: IQZQCERNFAXKFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 358.35, ALogP 2.61, HBA 6, HBD 1, PSA 75.42, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@]3(CO)C[C@H]23)cc1
InChIKey: SIQBJBAUFOIPDS-SHDVWELFSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.46, ALogP 1.3, HBA 10, HBD 3, PSA 147.43, QED 0.23
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2cccc(NC(=O)c3ccccc3)c2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: YKKJUISCEQSGNH-GUUNXTRESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 594.58, ALogP -1.75, HBA 12, HBD 7, PSA 218.59, QED 0.15
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccc(Br)cc4)CC3)nc12
InChIKey: LNOMQYJEJVZYSS-AAGWESIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.34, ALogP 5.55, HBA 3, HBD 1, PSA 36.36, QED 0.6
Compound (SMILES): CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: YFZGRZMMFAWIOK-ZQYLTBJOSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant
Measurement: Kd = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 2010.67
Compound (SMILES): CCC(CC)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
InChIKey: SUJRRHGSAKZTAN-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 561.68, ALogP 9.24, HBA 7, HBD 0, PSA 83.95, QED 0.2
Compound (SMILES): C=C(C)CC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC
InChIKey: CUERGQICWDVIQF-CISYKLKFSA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to N-terminal His-tagged full length EED (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells assessed as dissociation constant incubated for 180 sec by ITC analysis
Measurement: Kd = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 702.92, ALogP 0.18, HBA 8, HBD 8, PSA 230.62, QED 0.02
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIKey: NRIFPZZZLSRMGA-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 462.94, ALogP 4.42, HBA 3, HBD 3, PSA 104.53, QED 0.52
Compound (SMILES): CC(C)CCC(=O)NCCCN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1COCCN1c1ncc(Cl)c(n1)N3
InChIKey: VNXJYWPLEPTIHF-JOCHJYFZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain measured by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 587.12, ALogP 3.71, HBA 9, HBD 2, PSA 118.15, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: QZYUFPDOTMWDCQ-MKBKMZGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 780.88, ALogP -1.74, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CCCCCCCC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: NPIQRCKJNJZQHQ-LUELVBCKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.61, ALogP 5.97, HBA 4, HBD 0, PSA 60.44, QED 0.37
Compound (SMILES): O=C(Cc1cccc(F)c1)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: SSRKIYQNFCWELW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 4099 nM (pChEMBL 5.389999866485596)
Descriptors: MW 497.57, ALogP 4.94, HBA 5, HBD 2, PSA 99.6, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: GYJDWOZQULZUCQ-ISLYRVAYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.5, ALogP 6.53, HBA 2, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cccc(N4CCCC4=O)c3C)n2)cc1Cl
InChIKey: IUYYQOGRDVLKKQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.92, ALogP 4.17, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): CC(=O)c1cccc(-c2cccc(-c3ccn(CCN4CCOCC4)n3)c2)c1
InChIKey: SLRQICGVSRRRDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Antagonist activity at human LRH-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.47, ALogP 3.75, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCc1c(-c2ccc(C(N)=O)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: WKLDHPYHVIHEQC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.39, ALogP 3.36, HBA 4, HBD 3, PSA 102.23, QED 0.68
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(C(C)=O)CC1
InChIKey: BPZZWUMXCXBSHE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 627.79, ALogP 3.81, HBA 9, HBD 1, PSA 126.89, QED 0.22
Compound (SMILES): Cc1nc2c3c(c(-c4[nH]c5sc([C@@H]6C[C@@H]7C[C@H]6CN7CC(N)=O)c(C)c5c4C(C)C)cn2n1)CCC3
InChIKey: FZXSUZKTUBBSLN-ABSDTBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 502.69, ALogP 4.83, HBA 6, HBD 2, PSA 92.31, QED 0.41
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1
InChIKey: BYZABNXKJHIPDN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.62, ALogP 3.99, HBA 7, HBD 2, PSA 93.37, QED 0.34
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: YAMCSSMXRPDPSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 841.18, ALogP 11.94, HBA 5, HBD 1, PSA 52.75, QED 0.06
Compound (SMILES): Cc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: BRXOVKZXDYJVLY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 305.32, ALogP 3.33, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCN4CCC(C)CC4)cc3o2)cc1
InChIKey: PZLKJPRPEJQHPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 393.48, ALogP 4.58, HBA 5, HBD 0, PSA 51.91, QED 0.61
Compound (SMILES): CNc1nccc(Sc2cnc3[nH]c(N4CCC5(CC4)Cc4ccccc4[C@H]5N)nc3n2)c1Cl
InChIKey: LIRDXRZDIYCZRT-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.04, ALogP 4.44, HBA 8, HBD 3, PSA 108.64, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)NC[C@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@@]3(C)CNC(=O)OC(C)(C)C
InChIKey: DGGLKYUWVUJLNM-QUUXKOAQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell based calcium assay
Measurement: EC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 429.51, ALogP 1.92, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: GJWBDLFEWDIUBE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.47, ALogP 4.13, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.196 nM (pChEMBL 9.710000038146973)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCCc1ccc(O)c(O)c1
InChIKey: BNODKYGSZPQCMM-XWPNQZOQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using p-nitrophenyl glycopyranoside as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 399.48, ALogP -0.02, HBA 8, HBD 6, PSA 133.85, QED 0.23
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cccc(C(F)(F)F)c4n3)o2)cc1
InChIKey: TYBYECRISUJZJE-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 26860 nM (pChEMBL 4.570000171661377)
Descriptors: MW 439.43, ALogP 7.22, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): CC[Si](C#Cc1cccc2c1C=C([N+](=O)[O-])C(C(F)(F)F)O2)(CC)CC
InChIKey: URMQBWGZWPFQTI-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 383.44
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CN4CCCC4)nc3)c2n1
InChIKey: QRQZSHLNAMNPHW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.51, ALogP 3.17, HBA 7, HBD 2, PSA 116.74, QED 0.55
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3)C2)cc1
InChIKey: SOEZKAJIVFMPBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 407.5, ALogP 3.7, HBA 5, HBD 1, PSA 84.99, QED 0.7
Compound (SMILES): COc1ccc(CCNc2cc(Oc3cccc(NC(=O)CCl)c3)ncn2)cc1
InChIKey: SLHFBBBJRZEFGU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.88, ALogP 4.11, HBA 6, HBD 2, PSA 85.37, QED 0.51
Compound (SMILES): Cc1cc(OCC(=O)Nc2nonc2-c2ccc(OC(C)C)c(C)c2)ccc1Cl
InChIKey: FMHPXLPHLXOYEJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 415.88, ALogP 4.81, HBA 6, HBD 1, PSA 86.48, QED 0.6
Compound (SMILES): CC(C)n1c2c(=O)c(-c3ccco3)cc(=O)c2c2c(=O)c3ccccc3c21
InChIKey: KKYKGKXRPBJJKE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A (unknown origin)
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 357.37, ALogP 3.74, HBA 5, HBD 0, PSA 69.28, QED 0.48
Compound (SMILES): Cc1sc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(F)c(C)s2)cc1F
InChIKey: XAOUXWJZUJPPQX-CXUHLZMHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 1 min by absorbance based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.6, ALogP 6.27, HBA 5, HBD 0, PSA 18.84, QED 0.46
Compound (SMILES): COCC(NC(=O)C1CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: IOBIVCQADWGXOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.52, ALogP 2.69, HBA 8, HBD 2, PSA 136.35, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)O
InChIKey: GGXRDLLAZCVACE-GOMYCMKKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 711.82, ALogP -4.92, HBA 13, HBD 13, PSA 315.68, QED 0.05
Compound (SMILES): COc1ccc2cc(C(O)(c3cccnc3)c3ccc(Cl)cc3Cl)oc2c1
InChIKey: MVENKAKJTNJPKT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione [1beta-3H] as substrate incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 400.26, ALogP 5.43, HBA 4, HBD 1, PSA 55.49, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1ccc(-c2nc(NCCN(C)C)c3ccccc3n2)cc1
InChIKey: WYYNOHPDGKQGDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 475, ALogP 5.88, HBA 5, HBD 3, PSA 82.18, QED 0.31
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)O
InChIKey: QOTPYMVOJJMUGG-UIOOFZCWSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) using SPKRIAKRRS(CONH2) peptide as substrate assessed as SAH production incubated for 10 mins in the presence of SAM by HPLC analysis
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 530.63, ALogP 3.32, HBA 5, HBD 4, PSA 141.83, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC(F)(F)[C@H]32)cc1
InChIKey: ZFDJWQBANGGDHF-UUNMLIRYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 598.67, ALogP 3.05, HBA 8, HBD 2, PSA 123.63, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4ccccc4F)cc3)c2cc1C(N)=O
InChIKey: SLUDCNMERQPHPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.53, ALogP 5, HBA 8, HBD 3, PSA 133.39, QED 0.26
Compound (SMILES): CCn1cc(NC(=O)c2csc(-c3ccncc3)n2)c(C(N)=O)n1.Cl
InChIKey: CNUDXCPHVMTTDG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.38, ALogP 1.77, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1=N2
InChIKey: LWYDBOHLFCMJNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.53, ALogP 4.04, HBA 4, HBD 2, PSA 63.73, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1Cl
InChIKey: MGVCJDUADZGAFE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA2 receptor (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.77, ALogP 3.96, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cccc(OC)c2OC)c1C
InChIKey: JYGKDQDWJBURDR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): CCCCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIKey: GHZRHZVQIHFVLN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 632.81, ALogP 4.84, HBA 10, HBD 1, PSA 125.04, QED 0.11
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)cc2)cc1
InChIKey: JSXHRLFVMGNWSS-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 54780 nM (pChEMBL 4.260000228881836)
Descriptors: MW 426.47, ALogP 6.52, HBA 4, HBD 1, PSA 93.33, QED 0.27
Compound (SMILES): Cc1cc(CCC(=O)O)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: JTSHKHCXDTXFCS-LCYFTJDESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) in presence of ATP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C(C)C)c(OC)c4)nn32)CC1
InChIKey: XQMGYYWEPWXCJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 481.6, ALogP 3.57, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(C4CCCCC4)C(=O)N32)cc1
InChIKey: PUNODUJDNCINSB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.52, ALogP 4.79, HBA 3, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
InChIKey: IBAUSYCHSXHDOA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 323.33, ALogP 3.2, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Cl)s1
InChIKey: DNOIZLCUIBXPCS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 588.16, ALogP 5.79, HBA 9, HBD 1, PSA 98.13, QED 0.19
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: AFOOJOPNWNFHQB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 3.81, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5cccc(F)c5)CC4)c3)n2)cn1
InChIKey: RRSJHXGJAMBCDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): Fc1ccccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: UEGZOSRRXGAAJA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 12.91 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.55, ALogP 5.65, HBA 7, HBD 1, PSA 50.28, QED 0.44
Compound (SMILES): CNC[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: IVDLDHJBOWQROZ-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 311.82, ALogP 4.08, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(s1)CN(CCO)CC2
InChIKey: LLPLVMYCYGVCPQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.49, ALogP 4.14, HBA 4, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)/C=C/c6cccc(C)c6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: ALMMHRLUNOQJPP-ZTTGVEBKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 632.84, ALogP 8.8, HBA 5, HBD 0, PSA 69.67, QED 0.18
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](c1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LVJHBULIPHDPOH-RIWJMWRJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.51, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CC1(C)COCCN1c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: KBVGRKCRBVWRQG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 395.46, ALogP 2.69, HBA 6, HBD 2, PSA 96.45, QED 0.81
Compound (SMILES): CCOC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: QJNRQVJEAKISDP-CPSBXNMUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 950.6 nM (pChEMBL 6.019999980926514)
Descriptors: MW 326.44, ALogP 4, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): CCn1ncc2cc(-c3nc(NCc4cccc(F)c4)[nH]c3-c3cccc(C)n3)ccc21
InChIKey: APYPVBDMPHIBGW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 426.5, ALogP 5.57, HBA 5, HBD 2, PSA 71.42, QED 0.37
Compound (SMILES): Cc1[nH]cnc1CN(Cc1c[nH]cn1)[C@@H](CCCn1c(-c2ccccc2)n[nH]c1=S)C(=O)O
InChIKey: VJYYFVNIIVDENK-IBGZPJMESA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of recombinant human IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate measured after 45 mins by fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 466.57, ALogP 3.3, HBA 7, HBD 4, PSA 131.51, QED 0.25
Compound (SMILES): CC(c1nc2cccc(C(N)=O)c2[nH]1)N1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=S
InChIKey: TUDSHWAWWDYCMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.44, ALogP 3.38, HBA 4, HBD 2, PSA 95.32, QED 0.6
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3C3CCCN(C(=O)C#CCO)C3)c(C)c2c1
InChIKey: CXXQHTOHAWHGEQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.49, ALogP 1.89, HBA 8, HBD 3, PSA 143.27, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCC(=C\c1cc(OC)c(OC)c(OC)c1Br)/C2=N\O
InChIKey: XYLRBJIMIRTCKE-QKAUXPHXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.31, ALogP 4.69, HBA 6, HBD 1, PSA 69.51, QED 0.53
Compound (SMILES): CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=C(SC)C(=O)C=C(NC(=O)C1)C2=O
InChIKey: NJCTWUSOTYPZSD-TZHAALFUSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Inhibition of thapsigargin-induced XBP1-luciferase activation in human HeLa cells incubated for 24 hrs by luciferase assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 682.88, ALogP 4.95, HBA 9, HBD 3, PSA 148.1, QED 0.2
Compound (SMILES): COc1ccnc(Nc2n[nH]c(N)c2C#N)c1
InChIKey: LGYGNOQKNCICNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 230.23, ALogP 1.01, HBA 6, HBD 3, PSA 112.64, QED 0.72
Compound (SMILES): COC(=O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
InChIKey: LTHOPIBLRVRXLD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin ) by Alphascreen assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 2.9, HBA 5, HBD 1, PSA 81.18, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1
InChIKey: DXBQRCVASKKRRR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 25.04 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.51, ALogP 3.29, HBA 7, HBD 1, PSA 86.32, QED 0.52
Compound (SMILES): O=C(Nc1ccc2scnc2c1)C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIKey: PLHVGZLEUSFQKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 415.5, ALogP 2.49, HBA 6, HBD 1, PSA 88.6, QED 0.71
Compound (SMILES): Cc1cc(-c2c3c(nc(C4CCCC4)c2-c2nnn[nH]2)CCC(C)C3)ccn1
InChIKey: LSPFDXQDUWKIKF-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.49, ALogP 4.41, HBA 5, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: MACFXELYCBWKGT-VFTFQOQOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 361.71 nM (pChEMBL 6.440000057220459)
Descriptors: MW 636.47, ALogP -0.28, HBA 18, HBD 11, PSA 310.66, QED 0.09
Compound (SMILES): Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccc2c(c1)OCCO2
InChIKey: YFDQFFNVABUJPO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 407.5, ALogP 3.79, HBA 6, HBD 2, PSA 72.48, QED 0.69
Compound (SMILES): CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C(=O)O)C1=O
InChIKey: FABJDGVMFIEUIN-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) by fluorimetric assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 545.49, ALogP 3.09, HBA 7, HBD 3, PSA 153.55, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)C(C)c1ccc(CC(C)C)cc1)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: JBPRHOFASBBREV-WASYMBJWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 581.8, ALogP 7, HBA 5, HBD 1, PSA 63.16, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3c(C)cc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
InChIKey: XNVVTSSPSNFSCT-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of NanoLuc fused BTK (unknown origin) expressed in HEK293 cells incubated for 90 mins by NanoBRET assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 468.56, ALogP 4.83, HBA 7, HBD 1, PSA 99.16, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2cnc3ccccc3c2)cc1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: QWFICXHWLRQPSM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 3.38, HBA 7, HBD 1, PSA 92.73, QED 0.43
Compound (SMILES): CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc4c(cc23)OCCO4)c1
InChIKey: UAWXKXGVXMEYNW-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.58, ALogP 5.33, HBA 7, HBD 2, PSA 68.3, QED 0.42
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CCc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)nc1
InChIKey: ARTJWMGTMRHCFQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR incubated for 1 hrs by alphascreen assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.4, ALogP 6.81, HBA 6, HBD 1, PSA 105.76, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)sc1nc(C)nc(N3CCN(C(=O)c4ccco4)CC3)c12
InChIKey: IWADAVHHSVNXCQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.48, ALogP 4.02, HBA 6, HBD 0, PSA 62.47, QED 0.52
Compound (SMILES): Cc1ccc(Nc2ccccc2C(=O)O)cc1C(F)(F)F
InChIKey: LGXDZGGZCODRTB-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 295.26, ALogP 4.46, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COCC(C)(C)CN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
InChIKey: QWUKMXHEAVYKBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.55, ALogP 4.52, HBA 7, HBD 0, PSA 69.21, QED 0.57
Compound (SMILES): CN1Cc2c(-c3ccc(CNS(N)(=O)=O)c(F)c3)ccnc2NC1=O.Cl
InChIKey: LIWAANGLDUOPER-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 365.39, ALogP 1.16, HBA 4, HBD 3, PSA 117.42, QED 0.75
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2cnc(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: TYQZUUDOOLVIJY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.45, ALogP 5.58, HBA 7, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1cccnc1)OC(=O)CCCCCCCCCCC
InChIKey: FZKKLEZFOVMHOC-KKLWWLSJSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 664.01, ALogP 8.1, HBA 8, HBD 2, PSA 120.61, QED 0.06
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: FSNRHEHUJCWRAQ-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.37, ALogP 1.97, HBA 8, HBD 1, PSA 99.28, QED 0.85
Compound (SMILES): Cc1ccc2c(=O)n(CC3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cnn12
InChIKey: XUHJELKXLYXNCJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 2.35, HBA 6, HBD 1, PSA 79.84, QED 0.7
Compound (SMILES): CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)cc3)N2C1=O
InChIKey: UZZIOPRWVMXAJA-PZJWPPBQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.35, ALogP 5.01, HBA 2, HBD 1, PSA 56.41, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cnc(Sc2ccncc2Cl)s1
InChIKey: HMPJAEPALNODCD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.94, ALogP 4.35, HBA 7, HBD 1, PSA 89.02, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: UJXRCAJMTHSUMP-DMRUZIJISA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expressed in CHO cell membrane incubated for 3 hrs by gamma counter analysis
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 2215.49
Compound (SMILES): CCn1c(=O)c2cc(C(C)C)nn2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: KNMZFHCYIUIRLI-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 preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.46, ALogP 3.12, HBA 6, HBD 1, PSA 81.29, QED 0.57
Compound (SMILES): O=C1NC[C@@H]2[C@@H](c3ccc(OC(F)F)c(OCC4CC4)c3)CCN12
InChIKey: BGZCJXCHQGNVKN-CHWSQXEVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 using FAM-cAMP as substrate incubated for 20 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 338.35, ALogP 2.96, HBA 3, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: RAMYDSSWYFKVKC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 471.61, ALogP 4.1, HBA 8, HBD 2, PSA 82.34, QED 0.44
Compound (SMILES): CC(C)(Oc1ccc(F)cc1F)C(=O)Nc1nc(CC(=O)O)c(Cl)s1
InChIKey: VWISSHKACIMAJY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.8, ALogP 3.5, HBA 5, HBD 2, PSA 88.52, QED 0.79
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccc(F)cc4)CC3)nc12
InChIKey: IZOYDUXRENFICS-AAGWESIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 360.43, ALogP 4.93, HBA 3, HBD 1, PSA 36.36, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCOCC3)cc(C)cc2C(=O)NO)cc1
InChIKey: XZKOJHGCRNWYSW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.53, ALogP 1.78, HBA 7, HBD 2, PSA 108.41, QED 0.49
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cnccc1C(=O)O
InChIKey: BGMIWCIVXVXHDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of N-terminal his6-tagged human KDM5B (1 to 769 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 290.71, ALogP 2.61, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2F)c1C
InChIKey: HXCQRBYBMJDEAM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.55, ALogP 5.45, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2ccccc2[nH]1
InChIKey: LWCOBWFCZRXIAT-SOADLSRISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 153.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.51, ALogP 1.62, HBA 4, HBD 3, PSA 111.37, QED 0.6
Compound (SMILES): COc1ccc(OCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIKey: IDEWJDIVGHDEFX-HVUMFHIUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 457.53, ALogP 0.91, HBA 6, HBD 2, PSA 114.04, QED 0.53
Compound (SMILES): CCCCCC1CCc2nc(C3(COC)CCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2C1
InChIKey: OGYHUAQNUJEKHA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.64, ALogP 6.07, HBA 5, HBD 1, PSA 76.58, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C\Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
InChIKey: KMGCRCBRLVWLGZ-RNQBDGKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 514.71, ALogP 9.69, HBA 4, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CCNC(=N)NCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: IPKVUIWZYZMQPU-NWWWNNGFSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 667.76, ALogP -5.1, HBA 15, HBD 13, PSA 356.43, QED 0.03