lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2c(c1)CCc1nc(N)nc(O)c1-2
InChIKey: QQAJSDNLHNNYMM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 228.25, ALogP 1.11, HBA 5, HBD 3, PSA 98.05, QED 0.59
Compound (SMILES): O=C(NO)[C@H]1C[C@H](c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: TUIHSDQRXNNCLL-HUUCEWRRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.32, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): CC1=CCN=C(N)C1
InChIKey: ZOKOWWYVKANQNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Concentration required to inhibit human Inducible nitric oxide synthase over expressed in A549 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 110.16, ALogP 0.69, HBA 2, HBD 1, PSA 38.38, QED 0.46
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cc(CCN(C)C)c3cc(OC)ccc32)c1
InChIKey: GPIKYOXOHSCLOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.52, ALogP 3.01, HBA 7, HBD 0, PSA 70, QED 0.56
Compound (SMILES): O=C1N[C@@H](C(=O)O)C[C@H]1c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: CMYVGFHFZHAJLK-LSDHHAIUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.3, ALogP 2.67, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): FC(F)(F)c1ccccc1OC[C@@H]1CCCN1
InChIKey: GYUJVNHJXUQULL-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.24, ALogP 2.84, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN1CCC[C@H]1COc1cccc(F)c1F
InChIKey: TVSRYBBMEZFPRX-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 227.25, ALogP 2.44, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Fc1cccc(OC[C@@H]2CCCN2)c1F
InChIKey: VHHWNFCVFAZTLA-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 213.23, ALogP 2.1, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CN1CCC[C@H]1COc1ccc(Cl)cc1
InChIKey: JCYVCDONOWTQAR-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 225.72, ALogP 2.81, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: LIFDPEORUVTOCP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]flumazenil binding to recombinant GABA-A receptor alpha-5 subunit in cerebellum
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 341.84, ALogP 4.41, HBA 3, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): CNCC1c2ccccc2Cc2ccccc21
InChIKey: ZZEQOXMRTJPRMI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 223.32, ALogP 2.94, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: NYRRFZUUPVZXQG-BGOLNKOXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of specific binding at tachykinin receptor 1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 525.61, ALogP 5.65, HBA 5, HBD 3, PSA 105.59, QED 0.22
Compound (SMILES): CC(C)C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: AZCUMNBSXUJQAB-FLASPHMUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of specific binding at tachykinin receptor 1
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 537.66, ALogP 7.05, HBA 4, HBD 3, PSA 96.36, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@](Cc1c[nH]c2ccccc12)(CN(C)C)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIKey: WZOWWAMXPMFHTB-ICACTRECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 538.65, ALogP 5.56, HBA 5, HBD 3, PSA 99.6, QED 0.22
Compound (SMILES): CC(CNC(=O)c1cc(Cl)ccc1N)Cn1ccnc1
InChIKey: GMVNGPIQRSQXQA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 292.77, ALogP 2.18, HBA 4, HBD 2, PSA 72.94, QED 0.83
Compound (SMILES): CCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: XERBBZHWEILRQK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 255.41, ALogP 2.76, HBA 5, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): Fc1ccc2c(NCCCCCCCCNc3c4c(nc5cc(F)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: LGPLUMZTSHOAFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 542.72, ALogP 8.68, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIKey: UXFBKFVCMJNQEJ-AFMDSPMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of specific binding at tachykinin receptor 1
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 481.55, ALogP 5.63, HBA 4, HBD 3, PSA 96.36, QED 0.27
Compound (SMILES): CCCCCC[S+]([O-])c1nsnc1C1=CCCN(C)C1
InChIKey: PMHYNEYTAFMLLW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.49, ALogP 2.94, HBA 5, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3ccccc23)nn1-c1cccc(C(F)(F)F)c1
InChIKey: YJWYJAIVUGUUDH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 395.38, ALogP 5.61, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(Br)cc1-2
InChIKey: ANTGTJFDKIMDSI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 291.15, ALogP 3.02, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccccc1-2
InChIKey: GMTQTFKXSONTDW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 212.25, ALogP 2.26, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Nc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: QSPYOGFEAAOVOA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 228.25, ALogP 1.11, HBA 5, HBD 3, PSA 98.05, QED 0.59
Compound (SMILES): Nc1nc(O)c2c(ccc3cccc([N+](=O)[O-])c32)n1
InChIKey: KQTGGFXRDJELJZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 256.22, ALogP 1.98, HBA 6, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): Nc1nc(O)c2c(ccc3c(Br)c(N)c(Br)cc32)n1
InChIKey: BZNNWQUXERUGID-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.03, ALogP 3.18, HBA 5, HBD 3, PSA 98.05, QED 0.41
Compound (SMILES): Oc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: URHWRBQIYOUYPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 280.33, ALogP 3.29, HBA 4, HBD 3, PSA 73.83, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1CSc1ccncc1
InChIKey: XMNSSOYJBCPOAX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei Thymidylate synthase
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 287.35, ALogP 2.24, HBA 6, HBD 3, PSA 100.71, QED 0.64
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: DSIACOJIIGFHHZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei Thymidylate synthase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.46, ALogP 1.75, HBA 8, HBD 6, PSA 191.52, QED 0.3
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC
InChIKey: KXMCSAUVAHKCOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE assessed as hydrolysis of acetylthiocholine by Ellman's method
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 415.49, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.39
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.[Cl-]
InChIKey: CXFZFEJJLNLOTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CN1CCC=C(c2cnsn2)C1
InChIKey: UCJUMFDXIJNLOK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 181.26, ALogP 1.26, HBA 4, HBD 0, PSA 29.02, QED 0.65
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](/C=C/Cc2ccccc2)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIKey: NXQINZKEHMOHBO-CUUGDKJGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.73, ALogP 6.44, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](/C=C/Cc2ccccc2)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIKey: HAUZUJHNCKBVKD-UPMVUGGKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.7, ALogP 6.05, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: MJZGKZOHTZVYON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 241.38, ALogP 2.37, HBA 5, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): CSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: MZTZYTHJPGAZCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 227.36, ALogP 1.98, HBA 5, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2Cl)cc1C
InChIKey: NDFWAJBPUCFIPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 570.18, ALogP 5.25, HBA 6, HBD 3, PSA 108.3, QED 0.12
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: QHEVFWPDRLPVRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 518.68, ALogP 3.79, HBA 6, HBD 2, PSA 110.8, QED 0.44
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)CCN2
InChIKey: YKTICKJUTVSZBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.48, ALogP 4.67, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(F)cc(N)c32)n1
InChIKey: FQQKRLRXROHLBW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 244.23, ALogP 1.79, HBA 5, HBD 3, PSA 98.05, QED 0.41
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1
InChIKey: FVUGJLVJKZGEJT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.39, ALogP 1.83, HBA 4, HBD 3, PSA 108.51, QED 0.54
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c2ccccc2)c1
InChIKey: AXILADQNESPWAT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 448.5, ALogP 3.71, HBA 5, HBD 3, PSA 100.67, QED 0.38
Compound (SMILES): Cc1ccc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cn1
InChIKey: DGGXBEKTNLTNMJ-OXMBMXHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 657.88, ALogP 2.7, HBA 9, HBD 3, PSA 141.17, QED 0.33
Compound (SMILES): CCCCCCS(=O)(=O)c1nsnc1C1=CCCN(C)C1
InChIKey: BFUKGYHLEZMWPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 329.49, ALogP 2.61, HBA 6, HBD 0, PSA 63.16, QED 0.72
Compound (SMILES): C/C=C/[C@]1(C)C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: ULLNOURAZVAUBJ-ZCMVFQNISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.66, ALogP 5.61, HBA 5, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(OC[C@@H]2CCCN2)c1
InChIKey: YEAKCSLTUFOIOL-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 245.24, ALogP 2.84, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccc(O)c3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: DMISINIQIKNYRB-OXMBMXHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 658.86, ALogP 2.7, HBA 9, HBD 4, PSA 148.51, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(O)cc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: UOHYYINHOSOWLK-LAJGZZDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 568.72, ALogP 2.28, HBA 8, HBD 4, PSA 123.6, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccc(O)c2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: BCJUMOAXDNHJGD-LAJGZZDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 568.72, ALogP 2.28, HBA 8, HBD 4, PSA 123.6, QED 0.34
Compound (SMILES): CN1CC[C@H]1COc1ccccc1
InChIKey: GGJKIYBEALDEDA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 177.25, ALogP 1.77, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CC1(C)C=CC(N)=NC1
InChIKey: BZXKHOGSDJTXCL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Concentration required to inhibit human Inducible nitric oxide synthase over expressed in A549 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 124.19, ALogP 0.94, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCN2
InChIKey: DXOHWPHMWZTKSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.94, ALogP 5.18, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCN2
InChIKey: NLEPKGFELHYOOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.94, ALogP 5.18, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN1CCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21
InChIKey: BWZUHISSAMBGLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 376.54, ALogP 4.94, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1cccc2c(CCN(C)C)cn(S(=O)(=O)c3ccc4ccccc4c3)c12
InChIKey: KJQPJUWCEXALQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.52, ALogP 4.14, HBA 5, HBD 0, PSA 51.54, QED 0.48
Compound (SMILES): CC1=CC(N)=NCC1(C)C
InChIKey: BVWOQWKQOXPDAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Concentration required to inhibit human Inducible nitric oxide synthase over expressed in A549 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 138.21, ALogP 1.33, HBA 2, HBD 1, PSA 38.38, QED 0.54
Compound (SMILES): COc1cccc2c1CCC[C@@H]2CN(C)CCc1ccc2ccoc2c1
InChIKey: MHPMXTGKTXJIDI-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Evaluated for affinity at 5-HT uptake site using [3H]paroxetine as radioligand in radioligand binding assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 349.47, ALogP 5.04, HBA 3, HBD 0, PSA 25.61, QED 0.62
Compound (SMILES): Cc1[nH]c2ncnc(NCc3ccccc3)c2c1C
InChIKey: SWWFXMGJQPPKRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 252.32, ALogP 3.19, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Cc1[nH]c2ncnc(N(C)c3cccc(Cl)c3)c2c1C
InChIKey: QEVBDDTXWGEPBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.77, ALogP 4, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc(Cl)cc(Cl)c3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: YOOFKQBDTIAHPV-OXMBMXHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 711.75, ALogP 4.3, HBA 8, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](/C=C/C(C)C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIKey: BVAPITSIAAZGKC-JKLUYXJFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.68, ALogP 5.86, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2C)c1
InChIKey: UXWRSTLOGBZMGL-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)CCN2
InChIKey: AGJAKWSYLMETMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 382.94, ALogP 5.18, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)CCN2
InChIKey: IXXWKQBJYPNXDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.48, ALogP 4.67, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Nc1nc(O)c2ncn(/C=C3\CC3CO)c2n1
InChIKey: BGLCIGGDZYNYIQ-GORDUTHDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at low (~0.1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 233.23, ALogP -0.03, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2nc3ccccc3[nH]2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: LAOCLTCZSNIUGO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.35, ALogP 4.33, HBA 4, HBD 2, PSA 75.6, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: BCIWBGOVEQJTBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.21, ALogP 5.76, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIKey: XXOFRMWIYUSFJT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.21, ALogP 5.76, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cccc(-n2nc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2C)c1
InChIKey: VYMKTQXARNDROF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.24, ALogP 5.05, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): COc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: VDGFOKQGRCFEOV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 243.27, ALogP 1.54, HBA 5, HBD 2, PSA 81.26, QED 0.79
Compound (SMILES): CCCC1CC(C)=CC(N)=N1
InChIKey: BFRRSPPCKUKUNO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Concentration required to inhibit human Inducible nitric oxide synthase over expressed in A549 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 152.24, ALogP 1.86, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(Cl)cc1-2
InChIKey: DVFIXPXJOITPGB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 247.69, ALogP 2.18, HBA 4, HBD 2, PSA 72.03, QED 0.75
Compound (SMILES): CCOc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: PYLYBLKTDLQARJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 255.28, ALogP 2.47, HBA 5, HBD 2, PSA 81.26, QED 0.69
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2ccccc2)c1
InChIKey: RHLICEBRCHVWTC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.46, ALogP 4.93, HBA 5, HBD 3, PSA 106.02, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1ccc(Cl)cc1Cl
InChIKey: FAPYYQBGANAWEI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 305.14, ALogP 2.32, HBA 5, HBD 1, PSA 80.15, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1
InChIKey: LQGYOAIFOSBVLV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity against human Neuropeptide Y receptor type 5 in HEK 293 cell line by using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.55, ALogP 4.26, HBA 6, HBD 1, PSA 90.45, QED 0.48
Compound (SMILES): O=C(O)CCCCCC(CS)CCCC(=O)O
InChIKey: VWNZEEOYVPLQJO-UHFFFAOYSA-N
Target: Glutathione S-transferase kappa 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2Q3
Assay: Affinity towards recombinant Glutathione S-transferase (GST) Enzyme.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 262.37, ALogP 2.82, HBA 3, HBD 3, PSA 74.6, QED 0.4
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2)c1
InChIKey: OYCRGQUKCYUSFQ-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 207.27, ALogP 1.83, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CN1CCC[C@H]1COc1cccc(C(F)(F)F)c1
InChIKey: RYDARGVYUPMIDS-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 259.27, ALogP 3.18, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: PMBLXLOXUGVTGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 376.54, ALogP 5.31, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PBWCWICQJUAIEY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.3, ALogP 2.4, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): Cc1ccc(CC(CNC(=S)OCc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: IVUUGALIHOWUOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 538.71, ALogP 4.65, HBA 6, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1)CC2
InChIKey: NAMSGSSCIKIOGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.62, ALogP 6.12, HBA 3, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCC2
InChIKey: RJFOSTXNSIGOHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 348.49, ALogP 4.53, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)CCN2
InChIKey: ZZSQSKJDPPTMNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.49, ALogP 4.44, HBA 5, HBD 1, PSA 75.48, QED 0.43
Compound (SMILES): Nc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: ARIQVZAPFSKYSS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 226.24, ALogP 1.65, HBA 5, HBD 3, PSA 98.05, QED 0.4
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(N)c(Br)cc32)n1
InChIKey: GTZWEQSBSGTYQY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 305.13, ALogP 2.42, HBA 5, HBD 3, PSA 98.05, QED 0.44
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cc(CCN(C)C)c3c(OC)cccc32)c1
InChIKey: HAPPPGGEJSADKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 418.52, ALogP 3.01, HBA 7, HBD 0, PSA 70, QED 0.56
Compound (SMILES): O=CNc1nc(O)c2c(ccc3ccc(Br)cc32)n1
InChIKey: YYJRXIPLSQTGRP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 318.13, ALogP 2.82, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3cc(OC)ccc32)cc1
InChIKey: OJPTTYMYFMZMRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.49, ALogP 3, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccc(OC)cc2)CCCC1
InChIKey: OLNQUFRKNPGGGS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 363.5, ALogP 3.41, HBA 5, HBD 0, PSA 48, QED 0.45
Compound (SMILES): Fc1cccc(OC[C@@H]2CCN2)c1
InChIKey: PAUSCKTYTDIZHA-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 181.21, ALogP 1.57, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: GKUPFLWKPATNMY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.25, ALogP 2.08, HBA 5, HBD 2, PSA 81.26, QED 0.64
Compound (SMILES): CC(Cn1ccnc1)Cn1nnc2ccc(Br)cc2c1=O
InChIKey: GEYPUADDQVCXBW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.2, ALogP 2.09, HBA 6, HBD 0, PSA 65.6, QED 0.72
Compound (SMILES): CC1Cc2nc(N)nc(O)c2-c2ccccc21
InChIKey: HJJJDQRODGIFQB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 227.27, ALogP 2.09, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): COC(=O)[C@@H](CC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC[C@H](C)N)C(C)C)C(C)C
InChIKey: LUSRQWCJRNORIW-GHXSILMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 562.75, ALogP 1.73, HBA 8, HBD 5, PSA 159.85, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4ccccc4)n3)cc2)cc1
InChIKey: QQTCSGVQYWSPHT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.49, ALogP 3.93, HBA 6, HBD 2, PSA 99.24, QED 0.49
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1)CCC2
InChIKey: KWRMPTCABKBHFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 452.64, ALogP 6.51, HBA 3, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CCN(CC)CCOCCN(C)CC1(c2ccccc2)CCCC1
InChIKey: HJIDDNWODZXEAI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 332.53, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c(-c4ccccc4)c(-c4ccccc4)c23)c1
InChIKey: UYXXIXVMSUKWBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.88, ALogP 6.69, HBA 3, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): COc1cc(CO/C(S)=N/CC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: GYFYRBBIFYDJHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 550.74, ALogP 4.93, HBA 7, HBD 2, PSA 103.29, QED 0.18
Compound (SMILES): Cc1ccc(CC(CNC(=S)OCc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BGGGXHNSURQXCK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.72, ALogP 4.51, HBA 6, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: OFEZSBMBBKLLBJ-BAJZRUMYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): Cc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)c1
InChIKey: HANOAHGFQIRMPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.52, ALogP 4.84, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc2ccccc2c1
InChIKey: KEOOUNJHBCNYGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.52, ALogP 4.14, HBA 5, HBD 0, PSA 51.54, QED 0.48
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(C)c(-c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)c1
InChIKey: YQUCYDWNYGQJCS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.57, ALogP 4.89, HBA 6, HBD 3, PSA 127.39, QED 0.18
Compound (SMILES): Cc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: RSVSQKYNNIYRIO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 225.25, ALogP 2.38, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): CC1(C)[C@H](C(=O)N2CCC[C@@H]2C(=O)O)N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O
InChIKey: VCYCWPPQOSGYRO-HGIWHZBTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 441.38, ALogP -1.15, HBA 6, HBD 2, PSA 141.16, QED 0.53
Compound (SMILES): Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O)c2n1
InChIKey: VDOWHLFGBWKXJC-DXTOWSMRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 285.24, ALogP -1.3, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]1
InChIKey: OROIAVZITJBGSM-OBXARNEKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 267.25, ALogP -1.66, HBA 8, HBD 4, PSA 139.28, QED 0.51
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1-c1ccccc1
InChIKey: RFZCRPOSLBJMCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Cc1[nH]c2ncnc(Nc3ccc(Cl)cc3)c2c1C
InChIKey: SNWBJOQQMLADJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.74, ALogP 3.97, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: FPUGCISOLXNPPC-IOSLPCCCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 281.27, ALogP -1.33, HBA 9, HBD 3, PSA 128.54, QED 0.63
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc(C(=O)O)cc2)N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2[S+]1[O-]
InChIKey: HYTOKNLQLLPGDS-HBPKADOHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.4, ALogP 0.55, HBA 6, HBD 2, PSA 136.07, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O
InChIKey: QCDAWXDDXYQEJJ-QYYRPYCUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.24, ALogP -1, HBA 8, HBD 3, PSA 119.31, QED 0.64
Compound (SMILES): CCOC(=O)C(CC)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: OMKZBNUIVOVDDW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.47, ALogP 4.68, HBA 5, HBD 2, PSA 98.29, QED 0.35
Compound (SMILES): CN1CCC[C@H]1CSc1cccc(F)c1
InChIKey: TVEQYHRASGDCPO-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 225.33, ALogP 3.01, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1cc(Oc2ccc(C(=N)N)cc2)nc2cc(CC(=O)O)ccc12
InChIKey: DHXHFNRQRKMLHN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.36, ALogP 3.25, HBA 4, HBD 3, PSA 109.29, QED 0.49
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(F)cc32)n1
InChIKey: ZFFOSNYXUVPUEA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 228.23, ALogP 2.94, HBA 3, HBD 1, PSA 46.01, QED 0.6