lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: CZJDWLOOIMAJCD-JXDKTPIUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1131.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: AYYVHEGPWNZVTO-YAQHVWCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 878.04, ALogP 2.48, HBA 8, HBD 10, PSA 283.49, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(N)=O
InChIKey: SHJLXMWODYAZLK-JKHVPLMQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 834.03, ALogP 3.03, HBA 7, HBD 9, PSA 246.19, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O
InChIKey: KUAWHJJXPITBED-QBZLXUEESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 891.09, ALogP 2.27, HBA 8, HBD 10, PSA 289.28, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KQJXXZXJHBEPSN-ZMJWJFPJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 678.79, ALogP 1.47, HBA 6, HBD 8, PSA 217.09, QED 0.08
Compound (SMILES): NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: WIJADCOBFJYNSF-JJZPZGAKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 650.74, ALogP 0.69, HBA 6, HBD 8, PSA 217.09, QED 0.08
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JSRSZGUKOAXAJV-MXAPAKLGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 3314.85
Compound (SMILES): CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(O)c2)NC(=S)N1C
InChIKey: JGBBILLMZPWNFU-QGZVFWFLSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of human Eg5
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.43, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(O)c2)NC(=S)N1C
InChIKey: JGBBILLMZPWNFU-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of human Eg5
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.43, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): C=C[C@@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: OPGVEUGCNGNPSX-MEBFPAKGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 428.7, ALogP 6.92, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): C=C[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: OPGVEUGCNGNPSX-BDCPAJACSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 428.7, ALogP 6.92, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O
InChIKey: GOKZWKYAKOVREM-MAKIOEOWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.51, ALogP 6.42, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCCc2coc(Cc3ccoc3)c2)OC1=O
InChIKey: YIWFEASCLZQHBJ-MGPQNOLOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.51, ALogP 6.42, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc1C)C2
InChIKey: ARPODLIKPAMHSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl G250E mutant
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 550.55, ALogP 5.17, HBA 7, HBD 2, PSA 108.28, QED 0.36
Compound (SMILES): NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.32, ALogP 3.88, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): C/C(=C/CC/C(C)=C/CC/C(C)=C/Cc1occc1C)C(=O)O
InChIKey: BMGJSWCTAGIXJL-SBFKIVPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in mouse NIH/3T3 cells assessed as receptor activation after 16 hrs by luciferase based reporter gene assay
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 316.44, ALogP 5.61, HBA 2, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): C/C(=C\CC/C(C)=C/Cc1occc1C)CC/C=C(\C)C(=O)O
InChIKey: BMGJSWCTAGIXJL-NIAATNHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in mouse NIH/3T3 cells assessed as receptor activation after 16 hrs by luciferase based reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.44, ALogP 5.61, HBA 2, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(CCC(=O)c2ccc(O)cc2O)ccc(O)c1O
InChIKey: FVNFXIPJDHVJGE-REZTVBANSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.51, ALogP 5.56, HBA 5, HBD 4, PSA 97.99, QED 0.25
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(CCC(=O)c2ccc(O)cc2O)cc(-c2cc(O)c(O)c(C/C=C(\C)CCC=C(C)C)c2CCC(=O)c2ccc(O)cc2O)c(O)c1O
InChIKey: BHDBRCJCCXGBOF-GCFMLEDASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorimetric assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 819, ALogP 11.1, HBA 10, HBD 8, PSA 195.98, QED 0.03
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(cc(O)c3c2OC(c2ccc(O)cc2)CC3=O)O1
InChIKey: VSBUTPUUSVOZDI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorimetric assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.48, ALogP 5.72, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(Cc1c[nH]cn1)NCC3
InChIKey: SLFMYESZZPZJHF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorimetric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 252.32, ALogP 2.32, HBA 2, HBD 3, PSA 56.5, QED 0.66
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIKey: LXYHYGZJHARYQW-UBHSHLNASA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 409.51, ALogP -0.14, HBA 5, HBD 7, PSA 157.4, QED 0.12
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: QJVXHOQKRPDWDP-KUHBDSFDSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 510.62, ALogP -1.27, HBA 7, HBD 9, PSA 206.73, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: IQJHWFNVWXDGHA-DPECMYTMSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 638.79, ALogP -1.66, HBA 9, HBD 11, PSA 261.85, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: BUTFFNLIEYXPRA-KUYDZDNESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 769.99, ALogP -1.42, HBA 11, HBD 12, PSA 290.95, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O
InChIKey: BACDZAJZTDMOAD-HFDFQMKOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1084.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QJFCXDKUQJGQSO-KFGZADJESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 822.07, ALogP -3.17, HBA 13, HBD 14, PSA 346.07, QED 0.02
Compound (SMILES): CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
InChIKey: RNYBNBANBCQZON-PGQNDPHJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 434.53, ALogP 3.35, HBA 7, HBD 0, PSA 91.43, QED 0.36
Compound (SMILES): C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1ccc2cc(C3=NCCN3)[nH]c2c1
InChIKey: DOFDYZKOPKAJCI-QHHAFSJGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3.52, HBA 4, HBD 4, PSA 80.36, QED 0.43
Compound (SMILES): CC(=O)N[C@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-SCSAIBSYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O
InChIKey: YVAJWBACBRSVPR-NDUHRLLKSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta HSD5 in HEK cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 395.54, ALogP 4.74, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): COC(=O)c1cc(N)c(NC(C)=O)cc1OCCC(C)C
InChIKey: JNMNDDHCIMBZKD-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 294.35, ALogP 2.44, HBA 5, HBD 2, PSA 90.65, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(OCCC(C)C)c(C(=O)O)cc1NC(=N)N
InChIKey: DYOCCBRUFJKEHE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 322.36, ALogP 2.07, HBA 4, HBD 5, PSA 137.53, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCCOc1cc(NC(C)=O)ccc1C(=O)OC
InChIKey: SSSRGNQGAAXEAT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.63, ALogP 7.29, HBA 4, HBD 1, PSA 64.63, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC
InChIKey: FFYGCOGKBZUOKD-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 478.63, ALogP 7.2, HBA 6, HBD 1, PSA 107.77, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCOc1cc(NC(C)=O)c(N)cc1C(=O)OC
InChIKey: WKRHDXKMWLDQPF-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 448.65, ALogP 6.87, HBA 5, HBD 2, PSA 90.65, QED 0.15
Compound (SMILES): CN1C(=O)c2c(c3c4cnccc4[nH]c3c3[nH]c4cc(O)ccc4c23)C1=O
InChIKey: GQBYPCJSOCUMCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in sf9-baculovirus system
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.34, ALogP 3.28, HBA 4, HBD 3, PSA 102.08, QED 0.37
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccncc3c21
InChIKey: UTIDOAABUFDNQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in sf9-baculovirus system
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.32, ALogP 3.23, HBA 3, HBD 3, PSA 90.64, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c1c3cnccc3[nH]c1c1[nH]c3ccc(OCc4ccccc4)cc3c21
InChIKey: PJHIDXBBDKQFEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in sf9-baculovirus system
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.44, ALogP 4.81, HBA 4, HBD 3, PSA 99.87, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1[nH]c3ccncc3c21
InChIKey: MHKJVRFSWIHODA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in sf9-baculovirus system
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.44, ALogP 4.81, HBA 4, HBD 3, PSA 99.87, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(O)cc3[nH]c1c1[nH]c3ccncc3c21
InChIKey: UYTQMJLOCWINRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in sf9-baculovirus system
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.31, ALogP 2.94, HBA 4, HBD 4, PSA 110.87, QED 0.32
Compound (SMILES): O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1
InChIKey: TUMJQFRANSTLTQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of human SARS coronavirus 3C like protease
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 381.5, ALogP 4.68, HBA 5, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): Cc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C
InChIKey: SQUUVUDFHHMCTC-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of human SARS coronavirus 3C like protease
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 453.59, ALogP 5.41, HBA 2, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c1c3cnccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIKey: VBQLCCRSWVCEOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in sf9-baculovirus system
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 342.31, ALogP 2.94, HBA 4, HBD 4, PSA 110.87, QED 0.32
Compound (SMILES): NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIKey: INVDVNVYLCEPSF-VGOFMYFVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.31, ALogP 1.71, HBA 3, HBD 3, PSA 70.64, QED 0.43
Compound (SMILES): C/C(=C\CC[C@H](C)C(=O)O)[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: LTNNRLSIPOPBOC-YKOULDITSA-N
Target: DNA polymerase lambda (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGP5
Assay: Inhibition of human DNA polymerase lambda
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 268.35, ALogP 3.32, HBA 2, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: MPZVHKLZCUEJFO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.31, ALogP 2.02, HBA 3, HBD 3, PSA 83.22, QED 0.8
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)C3CC3)c2c1
InChIKey: KYSCWFKYUJDVHS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 302.33, ALogP 2.68, HBA 4, HBD 2, PSA 80.57, QED 0.89
Compound (SMILES): COC(=O)c1ccc2occ(CCNC(C)=O)c2c1
InChIKey: FPXUIMDXKFJSDV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 261.28, ALogP 1.9, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): COC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1
InChIKey: CUUQICZMRYXTLF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.37, ALogP 3.07, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COC(=O)c1ccc2occ(CCNC(=O)c3ccco3)c2c1
InChIKey: NIGQQTBPLPXWSP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.31, ALogP 2.78, HBA 5, HBD 1, PSA 81.68, QED 0.73
Compound (SMILES): CC(=O)NCCc1coc2ccc(C(N)=O)cc12
InChIKey: VIEBSWGQQLTIQK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 1.21, HBA 3, HBD 2, PSA 85.33, QED 0.85
Compound (SMILES): NC(=O)c1ccc2occ(CCNC(=O)c3ccco3)c2c1
InChIKey: XSVQVVXJSFYREP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.1, HBA 4, HBD 2, PSA 98.47, QED 0.75
Compound (SMILES): CNC(=O)c1ccc2occ(CCNC(C)=O)c2c1
InChIKey: FGUNVBUATYZLQB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 260.29, ALogP 1.47, HBA 3, HBD 2, PSA 71.34, QED 0.87
Compound (SMILES): CNC(=O)c1ccc2occ(CCNC(=O)C3CC3)c2c1
InChIKey: HPNFNZLUXKUCMM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 286.33, ALogP 1.86, HBA 3, HBD 2, PSA 71.34, QED 0.88
Compound (SMILES): CNC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1
InChIKey: NGXHGMQVPFQMFQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.64, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: ZINMQJVLELNGRZ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 276.29, ALogP 2.29, HBA 4, HBD 2, PSA 80.57, QED 0.9
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)C(C)C)c2c1
InChIKey: CQWNTRFWWAONMJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 304.35, ALogP 2.93, HBA 4, HBD 2, PSA 80.57, QED 0.89
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)C3CCCC3)c2c1
InChIKey: WPUVYHBPRBDQLZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 330.38, ALogP 3.46, HBA 4, HBD 2, PSA 80.57, QED 0.88
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)c3ccco3)c2c1
InChIKey: VFPAHXTUSUVJEM-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 328.32, ALogP 3.18, HBA 5, HBD 2, PSA 93.71, QED 0.75
Compound (SMILES): C=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12
InChIKey: UOEGGYOPOMYPQQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.33, ALogP 2.85, HBA 4, HBD 2, PSA 80.57, QED 0.8
Compound (SMILES): CC(=O)NCCc1coc2ccc(NC(=O)C(F)(F)F)cc12
InChIKey: SUSDQVARBLWNKJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.26, ALogP 2.61, HBA 3, HBD 2, PSA 71.34, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOC(C3=CCCN(C)C3)C2)cc1
InChIKey: BHNLBZUKHWTJKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.46, ALogP 1.65, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CCO2)C1
InChIKey: UHJVTQSGLLNIIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.54, ALogP 2.64, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3ccc(Cl)cc3)CCO2)C1
InChIKey: JESYENORHAVITR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.88, ALogP 1.99, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3cc(Cl)ccc3Cl)CCO2)C1
InChIKey: BWQTYVMVAMFHSY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 391.32, ALogP 2.64, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3ccccc3)CCO2)C1
InChIKey: IMIRMOOXGWOXNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 322.43, ALogP 1.34, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CCO2)C1
InChIKey: JUDDHCNYOPHHSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 367.43, ALogP 1.25, HBA 6, HBD 0, PSA 92.99, QED 0.45
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCO2)C1
InChIKey: JATAXFPDBIDRHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 367.43, ALogP 1.25, HBA 6, HBD 0, PSA 92.99, QED 0.45
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCO2)C1
InChIKey: DGXWZFPVRJNEBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 367.43, ALogP 1.25, HBA 6, HBD 0, PSA 92.99, QED 0.45
Compound (SMILES): CCOc1c(C(=O)OC)cc([N+](=O)[O-])c(NC(C)=O)c1[N+](=O)[O-]
InChIKey: JGADDMBLMHNPOK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 327.25, ALogP 1.65, HBA 8, HBD 1, PSA 150.91, QED 0.47
Compound (SMILES): CCOc1c(C(=O)OC)cc(N)c(NC(C)=O)c1N
InChIKey: VPVVPWGGJUNWMT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 267.29, ALogP 0.99, HBA 6, HBD 3, PSA 116.67, QED 0.55
Compound (SMILES): CCOc1c(C(=O)OC)cc(NC(=N)N)c(NC(C)=O)c1NC(=N)N
InChIKey: CPPJFXMTDLFRAP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.37, ALogP 0.44, HBA 6, HBD 7, PSA 188.43, QED 0.22
Compound (SMILES): CCOc1c(C(=O)O)cc(NC(=N)N)c(NC(C)=O)c1NC(=N)N
InChIKey: AOQPHWZOTYOJIB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.34, ALogP 0.35, HBA 5, HBD 8, PSA 199.43, QED 0.27
Compound (SMILES): COC(=O)c1ccc(NC(C)=O)cc1OC(C)C
InChIKey: VVFHSWWMNYFPLT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 251.28, ALogP 2.22, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COC(=O)c1cc([N+](=O)[O-])c(NC(C)=O)cc1OC(C)C
InChIKey: LVHVUIVKFBXUCX-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 296.28, ALogP 2.13, HBA 6, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIKey: BPYKTIZUTYGOLE-IFADSCNNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 584.67, ALogP 4.53, HBA 4, HBD 6, PSA 164.38, QED 0.21
Compound (SMILES): CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)N2C(=O)[C@H](C[C@H]2O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: FOZYKTUSOWWQGR-KNPYFFGGSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 674.72, ALogP -2.97, HBA 10, HBD 9, PSA 279.11, QED 0.07
Compound (SMILES): COC(=O)c1cc(N)c(NC(C)=O)cc1OC(C)C
InChIKey: OZRFPELBNJWROW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 266.3, ALogP 1.8, HBA 5, HBD 2, PSA 90.65, QED 0.64
Compound (SMILES): COC(=O)c1cc(NC(=N)N)c(NC(C)=O)cc1OC(C)C
InChIKey: RVBGYXAIIKFGBT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.34, ALogP 1.52, HBA 5, HBD 4, PSA 126.53, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(OC(C)C)c(C(=O)O)cc1NC(=N)N
InChIKey: XBWLCLBANPIKGJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 294.31, ALogP 1.44, HBA 4, HBD 5, PSA 137.53, QED 0.41
Compound (SMILES): CCCOc1cc(NC(C)=O)ccc1C(=O)OC
InChIKey: KVBGHEZHYQMBOC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 251.28, ALogP 2.22, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC
InChIKey: CZAZXNFYDWJZGM-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.28, ALogP 2.13, HBA 6, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CCCOc1cc(NC(C)=O)c(N)cc1C(=O)OC
InChIKey: QTBRBKZWXWZOCS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.3, ALogP 1.8, HBA 5, HBD 2, PSA 90.65, QED 0.63
Compound (SMILES): CCCOc1cc(NC(C)=O)c(NC(=N)N)cc1C(=O)O
InChIKey: GJFIGBLQOIYWRW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 294.31, ALogP 1.44, HBA 4, HBD 5, PSA 137.53, QED 0.4
Compound (SMILES): CCC(C)Oc1cc(NC(C)=O)ccc1C(=O)OC
InChIKey: QWVLJFVNYUGTJC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 265.31, ALogP 2.61, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCC(C)Oc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC
InChIKey: LQYRBYQAPRDQIE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.31, ALogP 2.52, HBA 6, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CCC(C)Oc1cc(NC(C)=O)c(N)cc1C(=O)OC
InChIKey: YMWXWRYGPGVWRK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 280.32, ALogP 2.19, HBA 5, HBD 2, PSA 90.65, QED 0.64
Compound (SMILES): CCC(C)Oc1cc(NC(C)=O)c(NC(=N)N)cc1C(=O)OC
InChIKey: LQWZRBUXUMYMNY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 322.37, ALogP 1.91, HBA 5, HBD 4, PSA 126.53, QED 0.36
Compound (SMILES): CCCCOc1cc(NC(C)=O)ccc1C(=O)OC
InChIKey: NNNFGOMMTKEAJS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 265.31, ALogP 2.61, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): CCCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC
InChIKey: UXIKKIPJILAONX-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.31, ALogP 2.52, HBA 6, HBD 1, PSA 107.77, QED 0.36
Compound (SMILES): CCCCOc1cc(NC(C)=O)c(N)cc1C(=O)OC
InChIKey: PUZBDUHWASCGFT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 280.32, ALogP 2.19, HBA 5, HBD 2, PSA 90.65, QED 0.47
Compound (SMILES): CCCCOc1cc(NC(C)=O)c(NC(=N)N)cc1C(=O)O
InChIKey: USHCQNYXBJSJMJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.34, ALogP 1.83, HBA 4, HBD 5, PSA 137.53, QED 0.3
Compound (SMILES): COC(=O)c1ccc(NC(C)=O)cc1OC1CCCC1
InChIKey: LKIJQMRWBRGZOI-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 277.32, ALogP 2.75, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COC(=O)c1cc([N+](=O)[O-])c(NC(C)=O)cc1OC1CCCC1
InChIKey: OEVPCFSIXZACPC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 322.32, ALogP 2.66, HBA 6, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)c1cc(N)c(NC(C)=O)cc1OC1CCCC1
InChIKey: PMIUPRKQEAQHAE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 292.34, ALogP 2.34, HBA 5, HBD 2, PSA 90.65, QED 0.66
Compound (SMILES): COC(=O)c1ccc(NC(C)=O)cc1OCCC(C)C
InChIKey: OUUPBBSOAHBMIA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 279.34, ALogP 2.86, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COC(=O)c1cc([N+](=O)[O-])c(NC(C)=O)cc1OCCC(C)C
InChIKey: FJEGLUFPHSKTCU-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 324.33, ALogP 2.76, HBA 6, HBD 1, PSA 107.77, QED 0.47
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: AFMKTQHRDBNAKW-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 275.37, ALogP 3.13, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)cc2)cc1
InChIKey: IYSZSRMLCQIVAJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 225.29, ALogP 3.56, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1ccc(CNc2ccc(C)cc2)cc1
InChIKey: JEZWNFUVMREVTR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.31, ALogP 3.92, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2C[C@H](O)CO
InChIKey: GSLQFBVNOFBPRJ-YFKPBYRVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 209.21, ALogP -1.24, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): Cc1nc2sc3c(c2c2n[nH]c(=S)n12)CCCC3
InChIKey: XVKYVKUHLSBCQL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 276.39, ALogP 3.19, HBA 5, HBD 1, PSA 45.98, QED 0.64
Compound (SMILES): CCc1nc2sc(C)c(C)c2c2n[nH]c(=S)n12
InChIKey: JRFXCWWDCNCZJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 264.38, ALogP 3.18, HBA 5, HBD 1, PSA 45.98, QED 0.69
Compound (SMILES): CCc1nc2sc3c(c2c2n[nH]c(=S)n12)CCCC3
InChIKey: JZHLIXZKGHDBKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 290.42, ALogP 3.44, HBA 5, HBD 1, PSA 45.98, QED 0.7
Compound (SMILES): S=c1[nH]nc2c3c4c(sc3nc(-c3ccccc3)n12)CCCC4
InChIKey: PQXOHDIQJFCWFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of rat cortex adenosine A1 receptor using [3H]CCPA measured after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 4.55, HBA 5, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4F)cc3Cl)nc2c1
InChIKey: PUHGEDWIXIXWES-FPYGCLRLSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 468.84, ALogP 5.71, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4F)c(F)c3)nc2c1
InChIKey: UZYMSHUSAJCYOX-XBXARRHUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.39, ALogP 5.19, HBA 4, HBD 2, PSA 92.43, QED 0.39
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(F)c(F)c4)c(F)c3)nc2c1
InChIKey: MCSNHKMEDDYXDV-FPYGCLRLSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.39, ALogP 5.19, HBA 4, HBD 2, PSA 92.43, QED 0.39
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: RMQRIVKQWJAGJF-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.52, ALogP 1.3, HBA 8, HBD 4, PSA 158.2, QED 0.49
Compound (SMILES): C[C@@H](CO)Oc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: SPFGUPPZXBDWIS-NSHDSACASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.45, ALogP 0.63, HBA 8, HBD 3, PSA 155.4, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCCC(=O)O)n2)cc1
InChIKey: BYFMJHVTTBQSMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 1640.59 nM (pChEMBL 5.789999961853027)
Descriptors: MW 418.43, ALogP 0.72, HBA 8, HBD 3, PSA 172.47, QED 0.56
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIKey: KGVSTFTVOJYOKH-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human heparanase assessed as reduction in basic fibroblast growth factor binding incubated for 2 hrs by microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.53, ALogP 6.62, HBA 6, HBD 2, PSA 112.74, QED 0.23
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3cccc(Cl)c3)ccc2o1
InChIKey: KTMDKBANBIGQKI-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 551.99, ALogP 7.14, HBA 6, HBD 2, PSA 112.74, QED 0.21
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3cc(F)cc(F)c3)ccc2o1
InChIKey: KXPYKEZMAYGKLF-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 553.52, ALogP 6.76, HBA 6, HBD 2, PSA 112.74, QED 0.21
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)c(Cl)c3)ccc2o1
InChIKey: HGJZMYAKOHKOKY-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 569.98, ALogP 7.28, HBA 6, HBD 2, PSA 112.74, QED 0.2
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1
InChIKey: DWJXRPYUEKLYQZ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 585.54, ALogP 7.5, HBA 6, HBD 2, PSA 112.74, QED 0.19