lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2ccccc2)c2ccccc2)n1
InChIKey: CSWMBBVATRBAKP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.63, ALogP 6.36, HBA 5, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): CC(C)CC(=O)[C@H]1CCC2C3CNC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: CXOGVWIYGNWLIB-WJNXFHOPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 436.43, ALogP 5.24, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=O)NO)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: LSILKADMPNNWJW-IQTRWBIESA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1049.23
Compound (SMILES): N=C(N)N(CCCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: ZRIVDXCYPBUSKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.94, ALogP 4.08, HBA 2, HBD 2, PSA 56.35, QED 0.38
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: SQTYAMAJWBEMLU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.71, ALogP 7.31, HBA 3, HBD 2, PSA 75.27, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: PVMMLRYMYJEYSL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 556.86, ALogP 9.83, HBA 3, HBD 2, PSA 75.27, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCC(C)(C)S(=O)(=O)NC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: CDLMLSNWYZVCSK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 514.73, ALogP 6.64, HBA 6, HBD 2, PSA 102.96, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)c1nc(CCC(C)C)no1
InChIKey: IUTKJGOWYQJVHT-ROUUACIJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 526.48, ALogP 1.9, HBA 8, HBD 5, PSA 201.18, QED 0.23
Compound (SMILES): Cc1cccc(OC(=O)NC2CCCCC2)c1
InChIKey: HVJIDJLSBZMPDP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 233.31, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccccc1
InChIKey: GJQFJYAVSJYAOW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 3776 nM (pChEMBL 5.420000076293945)
Descriptors: MW 219.28, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: LUUWMSVHLRNASS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.39, ALogP 1.41, HBA 4, HBD 2, PSA 106.33, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SEFAZKVWQRDGAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to displace [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 from in cerebral cortex synaptic membranes
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 307.14, ALogP 2.99, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): CCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12
InChIKey: WMFVCLKZYKMDNK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.33, ALogP 3.59, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccc(-c2[nH]c3nccnc3c2C)cc1OC
InChIKey: NOQBRRDCHJWUNA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.3, ALogP 2.95, HBA 4, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): COc1ccc(-c2[nH]c3nccnc3c2C)cc1
InChIKey: ZUHJPCPWABPZDY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 239.28, ALogP 2.94, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN(CC#N)CC#N)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZPAHMPZEUHFWRJ-ZELNKJOMSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 1129.32
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2C/C=N/O
InChIKey: ANMNVBUOFSRPMF-JVIMCPIHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.5, ALogP 4.78, HBA 3, HBD 2, PSA 52.82, QED 0.33
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(N)=O
InChIKey: ILLYSIXRHPOKIQ-VMPITWQZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: Ki = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 188.19, ALogP 0.78, HBA 3, HBD 2, PSA 87.11, QED 0.53
Compound (SMILES): COc1ccc(-c2[nH]c3nccnc3c2C(C)C)cc1
InChIKey: CAFYKPIUWNVPMG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 267.33, ALogP 3.76, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(Cc2cccc3ccccc23)CC1
InChIKey: QQVFBNYVCSFHMT-JXMROGBWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.52, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): O=C(Cc1cccc(O)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: YVOIBEOFDOVIDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.42, ALogP 2.72, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1O)NC1CCN(Cc2ccccc2)CC1
InChIKey: QAVLAMQSUHTFQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 324.42, ALogP 2.72, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CC(C)CC(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZJWSEMRSCBPWPD-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 371.57, ALogP 4.86, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): N=C(NCCCCCN1CCCCCC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: KGARYFZDSVTHOD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.62, ALogP 4.36, HBA 2, HBD 3, PSA 51.15, QED 0.34
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1
InChIKey: NPQWVLZCVMVSEX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 531.79, ALogP 8.61, HBA 5, HBD 1, PSA 72.7, QED 0.18
Compound (SMILES): Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O
InChIKey: PQOGEFXKUUCLAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.74, ALogP 4.02, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): S=C(NC1CCCCC1)Oc1ccc2ccccc2c1
InChIKey: UGYGEOMPPBHVCL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.41, ALogP 4.43, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: BCVXIEVBPYWULE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 1, PSA 75.48, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): CC(C)C(Cc1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QEUFREYDOPHYSB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.51, ALogP 6.21, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): C[C@H](C(=O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: GGLFNJMAIWGZSW-QGZVFWFLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 374.44, ALogP 5.21, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCNC(C)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DUBYNQYWQZFNBK-CJNXKFHQSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1093.28
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC#N)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: HJXMFKZXDFULAW-QVCGFCSKSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1047.21
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCCCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1
InChIKey: OSOWUTPJQXFFRX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 718.91, ALogP 2.83, HBA 6, HBD 8, PSA 229.1, QED 0.08
Compound (SMILES): CN(C)c1ccc(-c2cc3[nH]ccnc-3n2)cc1
InChIKey: HATFBGNMXRZIAT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 238.29, ALogP 2.64, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=O)NN)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: WRUGHHHINOSJEE-IQTRWBIESA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1048.25
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: WUDMAISRDJLWQM-KESYHRTFSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1019.25
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC#N)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: PSKWLTSAHQXLES-KESYHRTFSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1015.22
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(CCCc2ccccc2)CC1
InChIKey: XSRZDWFALCQUFX-RIYZIHGNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 349.52, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCCCCCCCCCCCn1nnc(CC(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: WWPYXOIAKWVXQD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.61, ALogP 4.8, HBA 8, HBD 1, PSA 100.39, QED 0.34
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2ccccn2)c2ccccc2)n1
InChIKey: MEMMTAWPJWXADR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 448.62, ALogP 5.76, HBA 6, HBD 1, PSA 85.59, QED 0.3
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1
InChIKey: GVMXAPWPASJXDG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 676.83, ALogP 1.66, HBA 6, HBD 8, PSA 229.1, QED 0.09
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1
InChIKey: MKTTVYKHHNUHLQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 662.8, ALogP 1.27, HBA 6, HBD 8, PSA 229.1, QED 0.1
Compound (SMILES): N=C(NCCCCCN1CCCCC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: ZCCAEGCGVMXQSJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 360.59, ALogP 3.97, HBA 2, HBD 3, PSA 51.15, QED 0.35
Compound (SMILES): CC(C)CC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XUEIZFLCTVGAEF-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 357.54, ALogP 4.52, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1
InChIKey: TZOIMAXWWXASDX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 1, PSA 75.48, QED 0.64
Compound (SMILES): C[Si](C)(CN)CCc1ccccc1
InChIKey: WLMQSPARGPHKTJ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition constant (KI) for inactivation of semicarbazide-sensitive amine oxidase (SSAO)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 193.37
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)CCNC(=O)OCc2ccc(COC(=O)NCCC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
InChIKey: QKOSVMOEBWMQSO-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 660.74, ALogP 2.16, HBA 8, HBD 10, PSA 258.66, QED 0.08
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)CNC(=O)OCc2ccc(COC(=O)NCC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
InChIKey: WIQTYQCYQVCCGF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 632.68, ALogP 1.38, HBA 8, HBD 10, PSA 258.66, QED 0.09
Compound (SMILES): O=C(NCc1ccccc1)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCc4ccccc4)CC3)CCC2)CC1
InChIKey: QYWNCNJGCKTVTQ-RNPORBBMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory potency against trypsin
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 634.78, ALogP 4.41, HBA 6, HBD 2, PSA 123.76, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)CCC(=O)NCc2ccc(CNC(=O)CCC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
InChIKey: JCOQOSJGDFKFLW-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 628.74, ALogP 1.72, HBA 6, HBD 10, PSA 240.2, QED 0.08
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1
InChIKey: SCBIPCJXEMVPQX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 704.88, ALogP 2.44, HBA 6, HBD 8, PSA 229.1, QED 0.08
Compound (SMILES): NCc1ccc(CNC(=O)CCCC(=O)NCc2ccc(CNC(=O)CCCC(=O)NCc3ccc(CN)cc3)cc2)cc1
InChIKey: MIGYGQICECQJBG-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 600.76, ALogP 2.81, HBA 6, HBD 6, PSA 168.44, QED 0.13
Compound (SMILES): CN(CCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: DPXNHQRHUSQCJX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 346.43, ALogP 5.19, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC[C@@H](C)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: SFBUQRBCNUEQRU-CQSZACIVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 298.39, ALogP 4.74, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: KSLIFUYWHHVFOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 503.46, ALogP 2.94, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)c1c(F)c(F)cc(F)c1F
InChIKey: QGSOGWMSZGIIKI-SXGWCWSVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.31, ALogP 0.43, HBA 6, HBD 1, PSA 107.41, QED 0.61
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCNC1N2
InChIKey: JZTYZCGIRWVERO-GLGOKHISSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 247.3, ALogP 1.41, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: DDUBVTHFQJYKCN-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 707.85, ALogP 2.67, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1
InChIKey: WQKHTLYMGJLKGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.16, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccn1
InChIKey: AYESWZOXRIYADI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCCCC(C)/C=C(\C)C(=O)O
InChIKey: QLGVEVWRAQDYRR-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 170.25, ALogP 2.84, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: INZYKFRIVKGLKF-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain 1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 556.71, ALogP 2.94, HBA 7, HBD 3, PSA 134.33, QED 0.21
Compound (SMILES): CCN(CC)COc1ccc(CC(C)(C(=O)NO)S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1
InChIKey: BLCLPMFYNMXITO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.59, ALogP 3.91, HBA 7, HBD 2, PSA 109.08, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCOCC3)cc2)C(=O)NO)cc1
InChIKey: KDJZFDKCOPXERM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 478.57, ALogP 1.69, HBA 8, HBD 2, PSA 114.4, QED 0.39
Compound (SMILES): C[C@]12CCNC1Nc1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: ZTNAPMRRYAYAIK-UHUGOGIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.37, ALogP 3.3, HBA 4, HBD 3, PSA 62.39, QED 0.8
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C
InChIKey: PIJVFDBKTWXHHD-AWKYBWMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 9887 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12
InChIKey: PBHFNBQPZCRWQP-ROPPNANJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 3500.5 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccccc2)no1
InChIKey: QORDHESRPJEYMQ-PMACEKPBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 545.49, ALogP 1.3, HBA 8, HBD 5, PSA 206.97, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)c1nc(CCC(C)C)cs1
InChIKey: GHQBXWVXHMMSES-PMACEKPBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 541.56, ALogP 2.97, HBA 7, HBD 5, PSA 175.15, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2cccnc2)(CC(C)C)C(=O)NO)cc1
InChIKey: OQOVBCVMAHMMFY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.48, ALogP 2.4, HBA 6, HBD 2, PSA 105.59, QED 0.53
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2ccc3c(C)cc(C)nc3n2)c2ccccc2)n1
InChIKey: MJIYUFBEGZDHKC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 527.72, ALogP 6.92, HBA 7, HBD 1, PSA 98.48, QED 0.17
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=O)OC)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: FAXUBJIASJDLDO-COYNLKTFSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1048.24
Compound (SMILES): CCN1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: DWMYNPYNEFTVSQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.51, ALogP 2.66, HBA 3, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): CN1C2CC(NC(=O)c3nn(C)c4ccccc34)CC1CN(Cc1ccccc1)C2
InChIKey: WXIHABAOYWVVAM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 403.53, ALogP 2.65, HBA 5, HBD 1, PSA 53.4, QED 0.73
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1
InChIKey: HQAZHNUFWJZMNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.42, ALogP 2.83, HBA 6, HBD 1, PSA 118.62, QED 0.57
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: YRALXJNJWTYGEW-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain 1
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 542.68, ALogP 2.55, HBA 7, HBD 3, PSA 134.33, QED 0.22
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(O)c(C(=O)O)c2)c2ncn(C(C)C)c2n1
InChIKey: GBURWMDOVFVGRO-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Binding affinity to cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 414.47, ALogP 2.98, HBA 9, HBD 5, PSA 145.42, QED 0.35
Compound (SMILES): COc1ccc(CNc2nc(N[C@@H](CO)CC(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: APJPLKQKJZATLB-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Binding affinity to cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.54, ALogP 3.85, HBA 8, HBD 3, PSA 97.12, QED 0.47
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: IOUQKHPLPLPITI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 518.68, ALogP 4.01, HBA 7, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): CC(C)CN1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: IFZAOPNFWYWWCA-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 369.51, ALogP 2.11, HBA 5, HBD 1, PSA 53.4, QED 0.9
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: PBDNGWSSXDHEEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 377.31, ALogP 4.32, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FMINZTNMQYSSFY-ILAFJMMVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.67, ALogP 4.99, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(Cc3ccc(C(=O)O)c(OCC(=O)O)c3)C(=O)O)cc21
InChIKey: LGMVBXYITWNQFO-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 614.57, ALogP 1.73, HBA 9, HBD 6, PSA 239.82, QED 0.12
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(F)cc2)n1
InChIKey: SOJBZHFLSNYOKA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 555.7, ALogP 6.53, HBA 8, HBD 1, PSA 100.39, QED 0.18
Compound (SMILES): Cc1cccc(C)c1Nc1ccccc1CC(=O)O
InChIKey: ICJTVRXTYOYEOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 255.32, ALogP 3.67, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nccs2)cc1
InChIKey: ORJYLMNCIRRJGS-OIFRRMEBSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 714.87, ALogP 2.4, HBA 9, HBD 6, PSA 220.02, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)c1nc(CC2CCCCC2)no1
InChIKey: ZECRXPQWTFVYDW-PMACEKPBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 552.52, ALogP 2.43, HBA 8, HBD 5, PSA 201.18, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccccc2)no1
InChIKey: FYDRPXDIJDDVAW-SVBPBHIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 603.57, ALogP 3.76, HBA 7, HBD 5, PSA 179.67, QED 0.13
Compound (SMILES): CCCCCCc1noc([C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: VPVFRGMGTCZSPD-OALUTQOASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 539.53, ALogP 1.83, HBA 8, HBD 5, PSA 206.97, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)c1nc(Cc2ccccc2)no1
InChIKey: CSVBCUDGOMFZFB-PMACEKPBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 546.47, ALogP 1.9, HBA 8, HBD 5, PSA 201.18, QED 0.2
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 14.34 nM (pChEMBL 7.840000152587891)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC(Cc1ccc(OCCN2CCCCC2)cc1)(C(=O)NO)S(=O)(=O)c1cccs1
InChIKey: JEALYKJUQQXXBO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 452.6, ALogP 2.89, HBA 7, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=Cc1c2n(c3ccccc13)CCNCC2
InChIKey: OFYVZJDMJKZFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 214.27, ALogP 1.6, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): Clc1cccc(N2CCOCC2)c1
InChIKey: SNFXKHJDUXYNSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 197.66, ALogP 2.18, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1C2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC1CN(C(=O)c1ccccc1)C2
InChIKey: CANADVGNBXNBJF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.57, ALogP 3.48, HBA 3, HBD 1, PSA 55.89, QED 0.79
Compound (SMILES): CCCN1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: HLBVIURAXCGUHJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 355.49, ALogP 1.86, HBA 5, HBD 1, PSA 53.4, QED 0.91
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(Cc3ccc(OCC(=O)O)c(C(=O)O)c3)C(=O)O)cc21
InChIKey: UITVWQQHSPIILI-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 614.57, ALogP 1.73, HBA 9, HBD 6, PSA 239.82, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc2ccccc2)c1)C(N)=O
InChIKey: ZARTZEIYNBUNPR-USXQZJOHSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1032.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc2ccccc2)cc1)C(N)=O
InChIKey: VEYHFQJQUMTWFA-USXQZJOHSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1032.22
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIKey: UTAWGPARMFUSCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 377.31, ALogP 4.32, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: GUOPVJSUBNXROQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 387.32, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CCC(=O)NS(=O)(=O)c3ccccc3C(=O)O)C(=O)O)cc21
InChIKey: WYWYWWXXDPYLBT-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 661.65, ALogP 1.31, HBA 10, HBD 6, PSA 256.53, QED 0.11
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)CC[C@H](NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)OCc1ccccc1
InChIKey: RLDVKFOZZCDTTD-NDEPHWFRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 765.81, ALogP 3.05, HBA 12, HBD 4, PSA 234.53, QED 0.12
Compound (SMILES): Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CC(=O)NS(=O)(=O)c3ccccc3C(=O)O)C(=O)O)cc21
InChIKey: LSHLEKMEDLSDPF-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 604.6, ALogP 1.82, HBA 9, HBD 5, PSA 213.44, QED 0.16
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CC(=O)NS(=O)(=O)c3ccccc3C(=O)O)C(=O)O)cc21
InChIKey: RZOBPPLHBXPNFB-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 647.63, ALogP 0.92, HBA 10, HBD 6, PSA 256.53, QED 0.12
Compound (SMILES): O=C(Cc1ccccc1F)NC1CCN(Cc2ccccc2)CC1
InChIKey: ZFNNFOROUIRTFU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 326.42, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): N=C(N)N(CCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: RBTAQAYFOYCRJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 336.91, ALogP 3.69, HBA 2, HBD 2, PSA 56.35, QED 0.41
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)NC(C)(C)C)c2ccccc2)n1
InChIKey: BKRNSKVEUPYRRO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 3346 nM (pChEMBL 5.46999979019165)
Descriptors: MW 427.64, ALogP 5.64, HBA 5, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): N=C(NCCCCCN1CCCCCCC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: NAHNQPLOTRBKBB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.64, ALogP 4.75, HBA 2, HBD 3, PSA 51.15, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC(C)(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: GPKSBQPUULCKPE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.81, ALogP 8.86, HBA 3, HBD 2, PSA 75.27, QED 0.21
Compound (SMILES): C#CCOc1ccc2ccc(=O)oc2c1
InChIKey: IEHFVZKMAOKFTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Nc3c2ncn3C2CCCCC2)CC1
InChIKey: UFPSNSDBMQXTIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]spiperone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.91, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Nc3c2ncn3C)CC1
InChIKey: SAIBDIKOBVQGTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]spiperone
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 1.94, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): O=C(c1ccc(OCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ZRNDAGMTSLIDDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against Histamine H3 receptor for K+ evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 256.31, ALogP 2.62, HBA 3, HBD 1, PSA 54.98, QED 0.81