lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: MDSDVWDJDZWTQV-MHQWKZKDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 661.75, ALogP 1.38, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): COC(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: PWMHDFWOBAXQDM-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory concentration against alpha-L-Fucosidase of bovine epididymis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 241.24, ALogP -0.26, HBA 6, HBD 3, PSA 91.93, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccsc1)c1cccnc1
InChIKey: VLZKMLJXVJDPBY-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 215.28, ALogP 3.04, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccco1)c1cccnc1
InChIKey: HTGZMQHTNOCVLZ-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 in mice
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccccn1
InChIKey: SCYJTOXGAXKLKG-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 215.28, ALogP 3.04, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](N)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: GZTQTNKCARBIQC-KWBMWPQYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 659.83, ALogP 2.06, HBA 7, HBD 6, PSA 192.51, QED 0.11
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: MIPTXVAKNAKJNZ-PLLMGOPLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 865.04, ALogP 3.53, HBA 9, HBD 7, PSA 233.92, QED 0.05
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: ZIICIHXPLZOIIX-CHXCTFQWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 851.02, ALogP 3.14, HBA 9, HBD 7, PSA 233.92, QED 0.05
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FCOYXQPFLLIZFE-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 752.94, ALogP 3.35, HBA 9, HBD 6, PSA 196.82, QED 0.06
Compound (SMILES): O=c1nc(SCc2ccccc2)n(CCCc2ccccc2)cc1Cc1cncnc1
InChIKey: GIKKVOFXYAIOCI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.56, ALogP 4.55, HBA 6, HBD 0, PSA 60.67, QED 0.29
Compound (SMILES): O=c1nc(SCc2ccccc2)n(Cc2ccccc2)cc1Cc1cncnc1
InChIKey: RYYRHKLOJIUBFS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.51, ALogP 3.96, HBA 6, HBD 0, PSA 60.67, QED 0.35
Compound (SMILES): CCC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: MQTDARRTMZGNHH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.51, ALogP 6.42, HBA 3, HBD 0, PSA 34.89, QED 0.35
Compound (SMILES): N#Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: JSONPLZVWQLMKE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 381.45, ALogP 5.7, HBA 3, HBD 0, PSA 41.61, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccoc1)c1ccccn1
InChIKey: ZFRJFPQCEJIXOD-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: HEXMOKQFTWXZEC-GBFSBFEXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 788.99, ALogP 4.37, HBA 7, HBD 7, PSA 194.31, QED 0.05
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: WSSLYXDIOXIGHB-UYFSSDKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 749.96, ALogP 3.89, HBA 7, HBD 6, PSA 178.52, QED 0.07
Compound (SMILES): Oc1ccc(C[C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DUNNSQNKGZRPRD-IZLXSDGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 477.63, ALogP 5.8, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): O=Cc1coc2c(Cl)cc(Cl)cc2c1=O
InChIKey: IHCCHRKNCOFDAJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.04, ALogP 2.91, HBA 3, HBD 0, PSA 47.28, QED 0.72
Compound (SMILES): NCC(CC(=O)O)c1ccccc1Cl
InChIKey: RNSIJRUPQJHCBR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): NC1=Nc2cc(F)ccc2[C@H]2CCC[C@@H]12
InChIKey: NSWDXQMWPVCXFH-PSASIEDQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 204.25, ALogP 2.71, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)N=C(N)[C@@H]1CCC[C@H]21
InChIKey: CROWINHTEQAOOL-MWLCHTKSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 200.28, ALogP 2.88, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccccc2C(F)(F)F)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: ZPIFAXSOEFMHAL-PVOYRIJTSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 636.59, ALogP 10.45, HBA 4, HBD 1, PSA 50.19, QED 0.18
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cc(OC)c(OC)c(OC)c2)c1
InChIKey: QYMYUAYALRNHHU-ULIFNZDWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 558.04, ALogP 4.61, HBA 11, HBD 2, PSA 159.77, QED 0.18
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3scc(Cl)c3n2)c1
InChIKey: TUENNGAJMWSHCB-LKXQCNMVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 592.23, ALogP 9.01, HBA 5, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): COc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
InChIKey: AMRJLVLSJYMBDX-VHSXEESVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 216.28, ALogP 2.58, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC=C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FQUMZBUUCZYWIY-CTERCISLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 687.84, ALogP 2.51, HBA 8, HBD 4, PSA 179.56, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC=C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: VLBZYSGENGZHRB-YOAIMQRKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 623.76, ALogP 0.91, HBA 8, HBD 4, PSA 179.56, QED 0.17
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)CC
InChIKey: LHYXNPHHRXIDQE-QAYAXSEVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 641.81, ALogP 1.77, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: CWUYNKLCWSRKEG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 398.48, ALogP 6.03, HBA 3, HBD 0, PSA 34.89, QED 0.39
Compound (SMILES): CC(C)COC(=O)Oc1ccc2cc(S(N)(=O)=O)sc2c1
InChIKey: KJWAKZHPMNJIJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 329.4, ALogP 2.72, HBA 6, HBD 1, PSA 95.69, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(CC2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1
InChIKey: SLPDGOWCFXCEJX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.5, ALogP 5.78, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COc1cccc2cc(S(N)(=O)=O)sc12
InChIKey: IAZFVHUTOZUOMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 243.31, ALogP 1.56, HBA 4, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): COc1ccc2sc(S(N)(=O)=O)cc2c1
InChIKey: SPHFFWSPWNZWSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 243.31, ALogP 1.56, HBA 4, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc2cc(CO)ccc2s1
InChIKey: JHJQEKRNDZGXDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 243.31, ALogP 1.04, HBA 4, HBD 2, PSA 80.39, QED 0.83
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: XITOBPDXYLJVKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 434.61, ALogP 4.29, HBA 5, HBD 0, PSA 39.68, QED 0.54
Compound (SMILES): Nc1oc2ccccc2c(=O)c1C=O
InChIKey: TVGIYZVZBKAJRR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.17, ALogP 1.19, HBA 4, HBD 1, PSA 73.3, QED 0.68
Compound (SMILES): CC(C)c1ccc2occ(C=O)c(=O)c2c1
InChIKey: FRRYMYQANNFABF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 216.24, ALogP 2.73, HBA 3, HBD 0, PSA 47.28, QED 0.72
Compound (SMILES): CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIKey: NLBLGIGBTKMQSA-INIZCTEOSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for its ability to inhibit the binding of [3H]-colchicine to tubulin in competitive binding assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 398.46, ALogP 2.9, HBA 6, HBD 2, PSA 85.89, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCB(O)O
InChIKey: FFSNERICBHITBH-IUCAKERBSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Concentration required for the inhibition of enzyme Glutathionylspermidine Synthetase wild-type enzyme
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 317.15
Compound (SMILES): CCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: JQOOODHVNHEKDX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 525.69, ALogP 5.31, HBA 7, HBD 1, PSA 89.77, QED 0.15
Compound (SMILES): O=C(N/N=C/C1NN(c2ccc(F)cc2)C2C(Cc3cccc4ccccc34)CCCC12)c1ccccc1
InChIKey: IWRDBMLARBRACV-KEIPNQJHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.63, ALogP 6.12, HBA 4, HBD 2, PSA 56.73, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc2c(O)cccc2s1
InChIKey: KWNKEEZVYAHKNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 229.28, ALogP 1.25, HBA 4, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): COc1ccc2cc(S(N)(=O)=O)sc2c1
InChIKey: XQQVPVSVESNUHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 243.31, ALogP 1.56, HBA 4, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CBMYJHIOYJEBSB-YSZCXEEOSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 292.46, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): N[C@@H](CCB(O)O)C(=O)O
InChIKey: KSYFGBKMRXVJSG-VKHMYHEASA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of GGT1 (unknown origin) assessed as GSH hydrolysis by measuring inhibition constant
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 146.94
Compound (SMILES): CC(C)(C)OC(=O)NCCCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: JFHXHXHAEOMQFY-UGGKNOJYSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 337.27
Compound (SMILES): COC(=O)[C@H](CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C)NC(=O)OCc1ccccc1
InChIKey: RBKFMAWKZUHSHN-QJZTVDBMSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 429.32
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)c2ccccc2)Cc2ccccc2)c1
InChIKey: WQKMYKOCGFEROI-XAHDOWKMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 530.03, ALogP 5.88, HBA 8, HBD 2, PSA 132.08, QED 0.15
Compound (SMILES): O=c1nc(SCc2cccc(F)c2)n(Cc2ccco2)cc1Cc1cncnc1
InChIKey: RHPWBMIREXBABK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.46, ALogP 3.7, HBA 7, HBD 0, PSA 73.81, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc2cccc(O)c2s1
InChIKey: PNLRJPAUMHTMEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 229.28, ALogP 1.25, HBA 4, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc2cc(O)ccc2s1
InChIKey: IGYDWQWQYFXSNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 229.28, ALogP 1.25, HBA 4, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): O=c1nc(SCc2cccc(Cl)c2)n(Cc2ccco2)cc1Cc1cncnc1
InChIKey: CJRZBWPYPGFINX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 424.91, ALogP 4.21, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): CCCCOC(=O)c1ccc(-n2nc(C=O)c3c2C(Cc2cccc4ccccc24)CCC3)cc1
InChIKey: MOSMBCMBILJDSD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 466.58, ALogP 6.46, HBA 5, HBD 0, PSA 61.19, QED 0.17
Compound (SMILES): CC(=O)N/N=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: WZCJFYMQMXESSF-STBIYBPSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.52, ALogP 5.3, HBA 4, HBD 1, PSA 59.28, QED 0.34
Compound (SMILES): O=c1nc(SCc2ccccc2)n(CCc2cccs2)cc1Cc1cncnc1
InChIKey: PCVATYKWGBWCCW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.56, ALogP 4.22, HBA 7, HBD 0, PSA 60.67, QED 0.32
Compound (SMILES): COc1cccc2sc(S(N)(=O)=O)cc12
InChIKey: ACJCKSYUUNLSAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 243.31, ALogP 1.56, HBA 4, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc2ccccc2s1
InChIKey: UZMQSZBTFGHLAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 213.28, ALogP 1.55, HBA 3, HBD 1, PSA 60.16, QED 0.78
Compound (SMILES): O=c1nc(SCc2ccc(F)cc2)n(Cc2ccco2)cc1Cc1cncnc1
InChIKey: YAVPFUPFNNCNCT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.46, ALogP 3.7, HBA 7, HBD 0, PSA 73.81, QED 0.34
Compound (SMILES): O=c1nc(SCc2ccccc2F)n(Cc2ccco2)cc1Cc1cncnc1
InChIKey: PJWDYMOCZOFLCQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.46, ALogP 3.7, HBA 7, HBD 0, PSA 73.81, QED 0.34
Compound (SMILES): O=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1ccc(Cl)cc1
InChIKey: RNSIEHCQSNGUMF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.84, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: KZJJPWMLHGEQSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.55, ALogP 3.61, HBA 7, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): CCC(C)CN[C@@H]1CCC(=O)N([C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCC(C)C)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: HIUKVVJXHAWULP-JQEUXMSZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 729.97, ALogP 3.74, HBA 7, HBD 6, PSA 178.52, QED 0.08
Compound (SMILES): CC1N=CC(O)C1O
InChIKey: QWXULCZCTYGDOT-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 115.13, ALogP -0.82, HBA 3, HBD 2, PSA 52.82, QED 0.43
Compound (SMILES): CC1NC(S(=O)(=O)O)C(O)C1O
InChIKey: GZAASFSVJPEVPE-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 197.21, ALogP -2.09, HBA 5, HBD 4, PSA 106.86, QED 0.36
Compound (SMILES): CC1CN[C@@H](N)[C@H](O)C1O
InChIKey: MUZQQSPLJRMNHT-SXEFJBAOSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 146.19, ALogP -1.77, HBA 4, HBD 4, PSA 78.51, QED 0.33
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(-n2nc(C=O)c3c2C(Cc2cccc4ccccc24)CCC3)cc1
InChIKey: HFALKXKKKKVLBK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 8.02, HBA 5, HBD 0, PSA 61.19, QED 0.11
Compound (SMILES): NCC(CC(=O)O)c1ccc(Br)s1
InChIKey: AGSZIPFOQSAPON-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 264.14, ALogP 2.03, HBA 3, HBD 2, PSA 63.32, QED 0.87
Compound (SMILES): O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1CCc1ccccc1)c1ccc(Cl)cc1
InChIKey: XQUXLACUGFSDML-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 561.15, ALogP 6.84, HBA 7, HBD 0, PSA 77.74, QED 0.07
Compound (SMILES): CC(C)c1ccc(CC2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1
InChIKey: IMHZAQNLOVSKRR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.48, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): O=C(S[C@H](Cc1ccccc1)C(=O)O)c1ccccc1
InChIKey: HEDPYMVCQLZHHF-CQSZACIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 63.97 nM (pChEMBL 7.190000057220459)
Descriptors: MW 286.35, ALogP 3.26, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CC(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: DOIIMJAAMADLSI-MRXNPFEDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 83.95 nM (pChEMBL 7.079999923706055)
Descriptors: MW 300.38, ALogP 3.63, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1
InChIKey: BDMUHVMXOXBHES-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 495.65, ALogP 3.6, HBA 5, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccc(F)cc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: VAAUGWQPDBPVHS-JHEAYKPVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 586.58, ALogP 9.57, HBA 4, HBD 1, PSA 50.19, QED 0.19
Compound (SMILES): CC(C)CCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HURXIVMCDOVSPL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 500.01, ALogP 5.17, HBA 7, HBD 1, PSA 94.28, QED 0.32
Compound (SMILES): CCCCc1nn(-c2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NQNQDDDEXLGJHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.56, ALogP 4.58, HBA 7, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: YLERTPVDPYZKJN-ZTPVPOQDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 644.82, ALogP 3.12, HBA 6, HBD 5, PSA 166.49, QED 0.13
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)N1CCN(C(=O)C(=O)/C=C(\O)c2cccc(Cc3ccccc3F)c2)CC1
InChIKey: DPSZPCPLWRZVLD-DQWRGTGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 650.68, ALogP 5.45, HBA 6, HBD 2, PSA 115.22, QED 0.13
Compound (SMILES): CCn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1
InChIKey: OGGNHICUHYBENN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.05, ALogP 5.61, HBA 7, HBD 0, PSA 77.74, QED 0.14
Compound (SMILES): O=C(/C=C/c1cccs1)c1cccs1
InChIKey: WCAGHDMFZMUUPQ-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 220.32, ALogP 3.71, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC1NC[C@@H](O)[C@H](O)C1O
InChIKey: VYOCYWDJTQRZLC-IJBOSRHISA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1ccc(-n2nc(C=O)c3c2C(Cc2cccc4ccccc24)CCC3)cc1
InChIKey: CVOWUHKSDXRGMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.49, ALogP 5.51, HBA 4, HBD 0, PSA 44.12, QED 0.42
Compound (SMILES): O=Cc1nn(-c2ccc(Cl)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: GVGLQNCEJITYDM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.91, ALogP 6.15, HBA 3, HBD 0, PSA 34.89, QED 0.38
Compound (SMILES): CCCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KZTAUKJEFUHABC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 500.01, ALogP 5.32, HBA 7, HBD 1, PSA 94.28, QED 0.28
Compound (SMILES): O=c1n(-c2ccccc2Cl)nc(CC2CC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GJFAQCNDSQVRNY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.96, ALogP 4.54, HBA 7, HBD 1, PSA 94.28, QED 0.37
Compound (SMILES): NCC(CC(=O)O)c1ccsc1
InChIKey: FBIDJEVOFNFETB-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 185.25, ALogP 1.27, HBA 3, HBD 2, PSA 63.32, QED 0.74
Compound (SMILES): NCC(CC(=O)O)c1ccc(O)cc1
InChIKey: AHHGOBRUDALIPK-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.22, ALogP 0.91, HBA 3, HBD 3, PSA 83.55, QED 0.67
Compound (SMILES): NCC(CC(=O)O)c1cccc(Cl)c1
InChIKey: MPBCYSRMIUBLQM-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CN(C(=O)Cc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: JCOFQCIGXFHKCL-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.65, ALogP 2.25, HBA 6, HBD 0, PSA 95.07, QED 0.53
Compound (SMILES): CN(C(=O)Cc1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: YYTNVVBMOFTKNZ-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.65, ALogP 2.25, HBA 6, HBD 0, PSA 95.07, QED 0.53
Compound (SMILES): CCCCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MYHNQMLUZIOCBC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 555.51, ALogP 5.03, HBA 7, HBD 1, PSA 94.28, QED 0.16
Compound (SMILES): COCC[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1.[Br-]
InChIKey: POOMUPWBSSHXCM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.57, ALogP 4.38, HBA 5, HBD 0, PSA 44.76, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XEUMMLJHIKNLQB-RSQMVGJVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Dissociation constant for peptide inhibitor binding to HER2 receptor
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1446.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NQDZHCIZNKWUMC-HWQSLELRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Dissociation constant for peptide inhibitor binding to HER2 receptor
Measurement: Kd = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1431.64
Compound (SMILES): COS(C)(=O)=O
InChIKey: MBABOKRGFJTBAE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 110.13, ALogP -0.41, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc(N(C)N2C(=O)C=C(C)C2=O)nc1CC
InChIKey: WOFXOVURLZJMHK-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 318.33, ALogP 0.88, HBA 7, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC1N=C(NN)[C@@H](O)[C@H](O)C1O
InChIKey: PHISFBZZDKKORQ-CIQQZFMOSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 175.19, ALogP -2.67, HBA 6, HBD 5, PSA 111.1, QED 0.2
Compound (SMILES): CC1N=C(CO)[C@@H](O)[C@H](O)C1O
InChIKey: NNPQTLQVHYCKMM-OZRXJSIASA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 175.18, ALogP -2.1, HBA 5, HBD 4, PSA 93.28, QED 0.37
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CN(C(=O)Cc1cccc(N)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: JCTOHGBMRMHMIC-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 337.47, ALogP 3.11, HBA 3, HBD 1, PSA 49.57, QED 0.82
Compound (SMILES): CN(C(=O)Cc1cccc(C(F)(F)F)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: FJDBPGWRMHOMAZ-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 390.45, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN(C(=O)Cc1ccccc1C(F)(F)F)[C@H](CN1CCCC1)c1ccccc1
InChIKey: SDOIBPHVEMUMEJ-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 390.45, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCCCc1nn(Cc2ccc(C(=O)OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CTCYKZLAPSMDCH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523.6, ALogP 4.12, HBA 9, HBD 1, PSA 120.58, QED 0.27
Compound (SMILES): CCCCc1nn(Cc2cccc(C(=O)OC)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: APGBIAWZEONLFL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.6, ALogP 4.12, HBA 9, HBD 1, PSA 120.58, QED 0.27
Compound (SMILES): COc1cc2cc(CC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: AYOVUIXQJZGKMG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.58, ALogP 5.52, HBA 3, HBD 0, PSA 18.46, QED 0.51
Compound (SMILES): CCCCc1nn(C(C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VDBADUIMECELIQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 479.59, ALogP 4.89, HBA 7, HBD 1, PSA 94.28, QED 0.32
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)COCC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: CWSQZZUJYZUVGE-DTXPUJKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 646.79, ALogP 1.97, HBA 7, HBD 5, PSA 175.72, QED 0.12
Compound (SMILES): C=CCN(C)C[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: JJNYVWDKXCESON-GGYWPGCISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 331.46, ALogP 3.78, HBA 4, HBD 2, PSA 52.93, QED 0.64
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(CN)cc2)C(=O)N(C)C2CCCC2)cc1
InChIKey: OCNNJTUMWFGWAC-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 457.64, ALogP 3.39, HBA 4, HBD 2, PSA 92.5, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(F)cc2)c1
InChIKey: RNAPBKRIXYBLAL-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 485.95, ALogP 4.73, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)c4ccccc4)O[C@]13C2
InChIKey: USGIIRFFLYDFSN-MESKKRNCSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.34
Compound (SMILES): COC(=O)[C@H](CCCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C)NC(=O)OCc1ccccc1
InChIKey: KHIWPYCRQRGVSL-HISCGEQUSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 443.35
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CCC[C@H](N)C(=O)O)O[C@]13C2
InChIKey: NSHVVCAKDSSVHV-FCXHOERTSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 295.19
Compound (SMILES): CCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZOWDYQLVMFRFBS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.95, ALogP 4.54, HBA 7, HBD 1, PSA 94.28, QED 0.38
Compound (SMILES): COc1cc2cc(C(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: GJTYBLOKLIQCEP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 19580 nM (pChEMBL 4.710000038146973)
Descriptors: MW 412.58, ALogP 5.01, HBA 4, HBD 1, PSA 38.69, QED 0.58
Compound (SMILES): COc1cc2cc(C(=O)CC3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: KGFXAMAWCSOHDN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.57, ALogP 5.47, HBA 4, HBD 0, PSA 35.53, QED 0.29
Compound (SMILES): COc1cc2cc(C(=O)CC3(O)CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: QLTCZHSEZRTBEP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.59, ALogP 4.66, HBA 5, HBD 1, PSA 55.76, QED 0.43