lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1ccccc1)c1ccc2ccccc2c1O
InChIKey: FCCNKTOSNRDETA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 248.33, ALogP 4.7, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Oc1c(/C=C\c2ccccc2)ccc2ccccc12
InChIKey: SSGQQSMOTPMSLA-KHPPLWFESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 246.31, ALogP 4.72, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): O=C1c2ccc(F)cc2CCC1C1CCN(CCc2ccccc2)CC1
InChIKey: PFOHALKXQIXUFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.47, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): NCC(=O)NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UFGFJKICQJTKHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.4, ALogP -1.12, HBA 8, HBD 5, PSA 182.19, QED 0.4
Compound (SMILES): Cc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: MGPAPZZAOLVOQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 250.27, ALogP 1.98, HBA 5, HBD 1, PSA 71.76, QED 0.56
Compound (SMILES): CC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2cc(F)ccc2[n+]1[O-]
InChIKey: FUVIHYPTVRWEBX-TYFAACHXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for the inhibition of HMG-CoA reductase (COR) in rats.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.46, ALogP 4.62, HBA 4, HBD 1, PSA 73.47, QED 0.37
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: WRMOSELMQIYDOA-HNGSOEQISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for the inhibition of HMG-CoA reductase (COR) in rats.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.86, ALogP 5.08, HBA 4, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Oc1ccccc1Cc1ccccc1
InChIKey: CDMGNVWZXRKJNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 184.24, ALogP 2.98, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2Cl)c(CN2CCCCC2)c2ccccc21
InChIKey: CBTXBKZASCULII-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.35, ALogP 6.05, HBA 3, HBD 0, PSA 17.4, QED 0.52
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC2CCNCC2)c2ccccc12
InChIKey: LALYZNGWBRRKHG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 577.21, ALogP 6.4, HBA 6, HBD 1, PSA 49.74, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)SC1(C)C
InChIKey: JDQVFOBPOUGCFL-BHOJLHHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 741.06, ALogP 3.49, HBA 8, HBD 6, PSA 151.9, QED 0.18
Compound (SMILES): CN(C)c1ccc(CNC(=O)C(NC(=O)Cc2ccccc2)[C@@H]2N[C@@H](C(=O)NC[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)C(C)(C)S2)cc1
InChIKey: WIXUDGGEVYMHOW-VYWPSWJASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 778.08, ALogP 3.18, HBA 9, HBD 6, PSA 155.14, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(N)=O)SC1(C)C
InChIKey: UOMNATPTVGYJEJ-YMGSTWQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 644.88, ALogP 1.28, HBA 8, HBD 6, PSA 165.89, QED 0.21
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C1c2c(F)cc(F)cc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: CKMRWVXKNQFRGQ-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.43, ALogP 4.42, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): C=CCc1ccc2ccccc2c1O
InChIKey: ZHOKFMVXIRHAMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 184.24, ALogP 3.27, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: RAPWSXXUUAQIRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 456.6, ALogP 5.69, HBA 6, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): O=C1CCc2ccccc2C12CCN(CCc1ccccc1)CC2
InChIKey: UJUUXTLMDOWTHO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 319.45, ALogP 3.78, HBA 2, HBD 0, PSA 20.31, QED 0.86
Compound (SMILES): OC1CCc2ccccc2C12CCN(CCc1ccccc1)CC2
InChIKey: BJKFVFJTQKVEQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 321.46, ALogP 3.57, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(-c2noc(N=C(N)N)n2)cc(C(C)(C)C)c1O.CS(=O)(=O)O
InChIKey: JEAGMEOMQOCNHC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.42, ALogP 2.94, HBA 5, HBD 3, PSA 123.55, QED 0.57
Compound (SMILES): NCC(=O)NCC(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: FKIFGIZHFPIJND-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.33, ALogP -2.15, HBA 6, HBD 5, PSA 156.41, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIKey: TUSAXPOIIISQPP-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 589.74, ALogP 5.39, HBA 6, HBD 2, PSA 116.67, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: FJJQZAIKVCEIAA-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 567.71, ALogP 5.77, HBA 5, HBD 2, PSA 99.6, QED 0.23
Compound (SMILES): CCCCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NCCO
InChIKey: HCQOANBAXGVZTC-BVFZWAKASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.54, ALogP 3.18, HBA 4, HBD 4, PSA 89.79, QED 0.24
Compound (SMILES): CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: XZQKRCUYLKDPEK-USWFWKISSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: VXWFKWYIVABMRT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 452.04, ALogP 5.86, HBA 4, HBD 0, PSA 20.64, QED 0.47
Compound (SMILES): CC[C@]1(c2ccncc2)C[C@@H](C)C(=O)NC1=O
InChIKey: LDMYEZUUFHMJSY-NOZJJQNGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 232.28, ALogP 1.41, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): CCCC[C@H]1C[C@](CC)(c2ccncc2)C(=O)NC1=O
InChIKey: AEZNVKGHVAKQJM-BLLLJJGKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 274.36, ALogP 2.58, HBA 3, HBD 1, PSA 59.06, QED 0.84
Compound (SMILES): CP(=O)(O)O
InChIKey: YACKEPLHDIMKIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cytosolic carbonic anhydrase II
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 96.02, ALogP -0.21, HBA 1, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)C(C)(C)C)cc1
InChIKey: IPCPSNUGFLGJAU-YCRPNKLZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.47, ALogP 4.01, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(C2CCOC2=O)cc(C(C)(C)C)c1O
InChIKey: KPTJMBHKWLYKMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.4, ALogP 4.02, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: IFTUCNITHWUROU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.68, HBA 5, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): CCCCCC1(/C=N/NC(N)=O)NC(=O)N(C)C1=O
InChIKey: ZJRDNPLJJKAVLL-NTUHNPAUSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against Escherichia coli thymidine phosphorylase
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 269.3, ALogP 0.14, HBA 4, HBD 3, PSA 116.89, QED 0.28
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccccc1
InChIKey: MUJWBVGOOQHTTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: The A1-StaR receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore.
Measurement: Kd = 305.95 nM (pChEMBL 6.510000228881836)
Descriptors: MW 332.39, ALogP 3.09, HBA 6, HBD 2, PSA 115.17, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(CC2CCCCC2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: QQALNYVYQQBUSO-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 545.75, ALogP 6.58, HBA 5, HBD 2, PSA 82.53, QED 0.27
Compound (SMILES): NCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: IVDRQODMKDJZCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.23, ALogP -0.81, HBA 6, HBD 4, PSA 175.44, QED 0.53
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: XGPBCSMJXRCFSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 484.66, ALogP 6.33, HBA 6, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): NCC(=O)NCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: DJZWACVLMZUPTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.4, ALogP -3.29, HBA 9, HBD 5, PSA 199.26, QED 0.29
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: BAHUFJIEFSNUTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 524.72, ALogP 7.25, HBA 6, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): NCC(=O)NCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: OYAOKYMFRYPRMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 294.32, ALogP -2.8, HBA 8, HBD 4, PSA 170.16, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(=N)N
InChIKey: QEKOHCUELKHCIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 440.51, ALogP -0.1, HBA 6, HBD 5, PSA 188.54, QED 0.29
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: USPYPWGLVYWPCV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.05, ALogP 5.54, HBA 5, HBD 0, PSA 37.71, QED 0.42
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CCN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: PHVWIWDLCSPLSG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.07, ALogP 5.9, HBA 4, HBD 0, PSA 20.64, QED 0.43
Compound (SMILES): CC[C@]1(c2ccncc2)C[C@H](C)C(=O)NC1=O
InChIKey: LDMYEZUUFHMJSY-TVQRCGJNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 232.28, ALogP 1.41, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): CC(=O)O[C@@H]1[C@H](C)C(=O)N1C(=O)NCc1ccccc1
InChIKey: VDLCVJDQYNSMSN-NOZJJQNGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.29, ALogP 1.26, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CC(=O)O[C@@H]1[C@H](C)C(=O)N1C(=O)Nc1ccccc1
InChIKey: QRERBJZQUMNBBT-PRHODGIISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.26, ALogP 1.59, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CC(C)NC(=O)N1C(=O)C[C@H]1Oc1ccc(C(=O)O)cc1
InChIKey: ILNDOMMFVKZUEX-GFCCVEGCSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.29, ALogP 1.44, HBA 4, HBD 2, PSA 95.94, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(-c2nc(N)no2)cc(C(C)(C)C)c1O
InChIKey: OTUUWLMLKMACLE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 289.38, ALogP 3.62, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): Nc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: CIBOPDUQCNMGFE-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against Escherichia coli thymidine phosphorylase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 287.1, ALogP -0.93, HBA 3, HBD 4, PSA 111.41, QED 0.54
Compound (SMILES): CNCC(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: LZBBFKAHFSOTKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 258.3, ALogP -1, HBA 5, HBD 4, PSA 113.32, QED 0.51
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KXKAUMUQOICGOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 243.29, ALogP -0.51, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): NCC(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: ATOIZLGOZVMFQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 244.28, ALogP -1.26, HBA 5, HBD 4, PSA 127.31, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc2ccccc2c1O
InChIKey: NYOUMBFXFQZOLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.24, ALogP 2.72, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Oc1c(CCc2ccccc2)ccc2ccccc12
InChIKey: AWIJHZIZSALXDG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 248.33, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(c3ccc(OCCO)cc3)CC2=O)c(C(C)(C)C)cc1O
InChIKey: CLDDSJAXFAKHGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 548.7, ALogP 6.71, HBA 7, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(c3ccc(OCCO)cc3)CC2=O)c(C(C)(C)C)cc1OCCO
InChIKey: LZTQURWOALGEPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 592.75, ALogP 6.37, HBA 8, HBD 3, PSA 105.45, QED 0.22
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNC(=O)CN
InChIKey: IQXRPQJFASFEKZ-IZZDOVSWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.35, ALogP -3.37, HBA 8, HBD 3, PSA 162.53, QED 0.53
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: HWIVJEDAPLKYBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.5, ALogP -2, HBA 10, HBD 5, PSA 216.33, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(CN2CCC(C3CCc4ccccc4C3=O)CC2)cc1
InChIKey: ZEQHXVDOFWGIOA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.56, ALogP 5.64, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(N)cc3)(c3ccccc3)CC2=O)c1
InChIKey: PUGDUVZBIJDZBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.67, ALogP 7.21, HBA 5, HBD 2, PSA 72.55, QED 0.36
Compound (SMILES): CN(CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)C(=N)N
InChIKey: RCMWOTCXCCDSQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 342.41, ALogP -0.29, HBA 6, HBD 4, PSA 155.26, QED 0.44
Compound (SMILES): Nc1ncnc2ncn(COCCO)c12
InChIKey: UNHDLQCUCJXTBL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against adenosine deaminase
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 209.21, ALogP -0.63, HBA 7, HBD 2, PSA 99.08, QED 0.65
Compound (SMILES): CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F
InChIKey: UIFFGJRELUIVDZ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.53, ALogP 4.04, HBA 4, HBD 5, PSA 117.02, QED 0.21
Compound (SMILES): CC(C)/N=C1\C=C(O)C(c2ccccc2)=C(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
InChIKey: HQIAPQIELKADEN-ZTKZIYFRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.51, ALogP 3.3, HBA 5, HBD 4, PSA 128.63, QED 0.31
Compound (SMILES): CN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: FFVCTUJVWQOUBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.42, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YVHLXJWWXOTYST-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 430.55, ALogP 4.33, HBA 4, HBD 4, PSA 100.23, QED 0.3
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-FSSWDIPSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1
InChIKey: MDSVGJAUFNXYRR-WTGUMLROSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition against human thrombin was determined
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.54, ALogP 1.44, HBA 4, HBD 3, PSA 87.46, QED 0.66
Compound (SMILES): C=CCN(C(=O)c1cc(C)cc(OCCCON=C(N)N)c1)C1CCCC1
InChIKey: YIIABBLHXGXLLT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 374.49, ALogP 2.54, HBA 4, HBD 2, PSA 103.17, QED 0.22
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: YGUVOOUQYJTATD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.56, ALogP 3.87, HBA 4, HBD 1, PSA 59.37, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CSCN1CC(O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: LGOIPFJTVRLGQS-LAEBXMRJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 684.93, ALogP 1.61, HBA 9, HBD 6, PSA 151.9, QED 0.18
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
InChIKey: CVJJKAXDDGZLEP-LITSAYRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 583.82, ALogP 5.56, HBA 6, HBD 3, PSA 126.65, QED 0.37
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(OC)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C
InChIKey: XYVUGRAVQKLPPU-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.69, ALogP 5.01, HBA 5, HBD 1, PSA 70.08, QED 0.54
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CCO)CC3)cc2)c1
InChIKey: WNBYROIOFHRCHS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.58, ALogP 3.24, HBA 5, HBD 2, PSA 79.6, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: VQYXNZIEKJIVRK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.64, ALogP 5.04, HBA 4, HBD 1, PSA 59.37, QED 0.61
Compound (SMILES): CC(=O)CN1CCN(c2ccc(-c3cccc(C(CC(C)C)C(=O)NCC#N)c3)cc2)CC1
InChIKey: VERRQZHHHXASLV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.6, ALogP 3.83, HBA 5, HBD 1, PSA 76.44, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1CC(O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: ZQBPDINJRGRTDJ-JBXOPXORSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 666.89, ALogP 1.7, HBA 8, HBD 6, PSA 151.9, QED 0.19
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1)C(=N)N
InChIKey: SBFWAKKPTKSXHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.51, ALogP -0.1, HBA 6, HBD 5, PSA 188.54, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(CC2CCCCC2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: GRKXZEYMVZRROT-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 546.73, ALogP 6.69, HBA 5, HBD 2, PSA 88.52, QED 0.26
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)/N=c2\sc(S(N)(=O)=O)nn2C)cc1)C(=N)N
InChIKey: RLZHDVSWTRNLIA-UNOMPAQXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.54, ALogP -1.82, HBA 9, HBD 4, PSA 206.69, QED 0.28
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: XUNSXWGMJYWJIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 518.68, ALogP 6.83, HBA 6, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): CN(CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=N)N
InChIKey: DCHWBJNKHKXUAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 364.41, ALogP -2.54, HBA 8, HBD 5, PSA 197.25, QED 0.2
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccc(OCCO)cc3)CC2=O)c1
InChIKey: YDSDPSRTLFZXNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.7, ALogP 7, HBA 6, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1ccc(CCO)cc1)C(=N)N
InChIKey: YACUPCZEGXPESB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 314.37, ALogP -1.15, HBA 5, HBD 4, PSA 136.58, QED 0.39
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccc(N)cc3)CC2=O)c1
InChIKey: DHJBOYKHEHEOHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 487.67, ALogP 7.21, HBA 5, HBD 2, PSA 72.55, QED 0.36
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-n3cnnn3)cc2)c1
InChIKey: IKNQSUNXNUHSTL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 374.45, ALogP 3.1, HBA 6, HBD 1, PSA 96.49, QED 0.64
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(N)=O)cc2)c1
InChIKey: UPARRLOVIJKCQH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.43, ALogP 3.22, HBA 3, HBD 2, PSA 95.98, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIKey: DPAUUXUZXKZLOZ-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 574.53, ALogP 4.33, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): N=C(N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: RDSVRCGNSLPORJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 462.5, ALogP 1.51, HBA 8, HBD 4, PSA 182.73, QED 0.25
Compound (SMILES): CCCCCCCC[C@H]1C[C@](CC)(c2ccncc2)C(=O)NC1=O
InChIKey: FMESRHWFJJFVEB-OXJNMPFZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 330.47, ALogP 4.14, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)/C=C/C=C/c3ccccc3)ccc2N1C
InChIKey: FVAXDGYVTFLTOT-LYCQKIAQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.55, ALogP 3.39, HBA 4, HBD 3, PSA 81.67, QED 0.48
Compound (SMILES): CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: XZQKRCUYLKDPEK-HDKKLVKUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2cccc([N+](=O)[O-])c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C
InChIKey: TUJPZSYJLFMWCA-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.67, ALogP 4.91, HBA 6, HBD 1, PSA 103.99, QED 0.39
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCc3ccccc3C2)c1
InChIKey: WYFPFWVMOQRJQK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.88, ALogP 2.72, HBA 4, HBD 3, PSA 100.67, QED 0.29
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: BFRKZGQVBKCINV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 432.91, ALogP 1.88, HBA 6, HBD 3, PSA 116.8, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1)C(C1CCCCC1)C1CCCCC1
InChIKey: GBZBLLVKJIQDQX-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 561.79, ALogP 5, HBA 7, HBD 3, PSA 126.65, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: CFOLDWHTVLAWTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 354.45, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): C=CCSSSCC=C
InChIKey: UBAXRAHSPKWNCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 178.35, ALogP 3.39, HBA 3, HBD 0, PSA 0, QED 0.35
Compound (SMILES): O=C(O)c1ccc(O[C@@H]2CC(=O)N2C(=O)Nc2ccccc2)cc1
InChIKey: MRQKWZTXSAQMSL-OAHLLOKOSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.31, ALogP 2.55, HBA 4, HBD 2, PSA 95.94, QED 0.84
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2c(Br)sc3nc(N)nc(N)c23)c1
InChIKey: MWGRAFGHTLYYMR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate Reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.32, ALogP 3.27, HBA 8, HBD 2, PSA 99.52, QED 0.65
Compound (SMILES): CN(CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)C(=N)N
InChIKey: FCHMBSURKDQMKR-IZZDOVSWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.36, ALogP -2.62, HBA 7, HBD 3, PSA 160.52, QED 0.41
Compound (SMILES): COc1cc(NCc2c(Br)sc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: VMSSMKPLAXEQHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate Reductase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.32, ALogP 3.26, HBA 9, HBD 3, PSA 117.54, QED 0.53
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1ccc(CO)cc1)C(=N)N
InChIKey: MFLJDJBCMFYURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 300.34, ALogP -1.19, HBA 5, HBD 4, PSA 136.58, QED 0.4
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1)C(=N)N
InChIKey: ABEINLXYVVBZFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.44, ALogP -0.7, HBA 8, HBD 4, PSA 158.7, QED 0.36
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1)C(=N)N
InChIKey: JSBXKENODQYJRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.39, ALogP -0.37, HBA 7, HBD 4, PSA 149.47, QED 0.44
Compound (SMILES): Cc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIKey: QFBBZIDDXZJNBZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.39, ALogP 4.35, HBA 4, HBD 1, PSA 59.15, QED 0.85
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1
InChIKey: BNUJXKLKLWZLCQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 306.41, ALogP 4.12, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CN(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: GXLANZMAZGVTDX-LLSOJIOMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for the inhibition of HMG-CoA reductase (COR) in rats.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.46, ALogP 4.19, HBA 5, HBD 1, PSA 62.66, QED 0.66
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)c(-n4cccc4)c(Cl)c3)c(Br)sc2n1
InChIKey: BNDQSOWRPYRPJM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate Reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.21, ALogP 5.33, HBA 7, HBD 3, PSA 94.78, QED 0.36
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1ccc(-c2ccccc2)cc1
InChIKey: ACUIHGJHWPHNRR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.41, ALogP 4.12, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)cc1
InChIKey: CBRWXZBHBLDJCP-YADHBBJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 466.58, ALogP 3.01, HBA 5, HBD 3, PSA 113.76, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIKey: ZGSQQUUFGWQGEL-RPBOFIJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 575.52, ALogP 3.73, HBA 5, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): CC(=O)C1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)CSSC1(C)C
InChIKey: GYFGNZUSQUDKII-HUYHNIRLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1561.86
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: JKJKHYOUTNOITO-KEJHGIAHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human Melanocortin 3 receptor was determined
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1590.86
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)C(=O)N1C(=O)Nc1ccccc1
InChIKey: QRERBJZQUMNBBT-QPUJVOFHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 262.26, ALogP 1.59, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCCCCCCCC[C@H]1C[C@](CC)(c2ccncc2)C(=O)NC1=O
InChIKey: GEPKJZBJJMEZOA-LAUBAEHRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 344.5, ALogP 4.53, HBA 3, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): Oc1cc2ccccc2cc1Cc1ccccc1
InChIKey: VRGRWORBSZRBEB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 234.3, ALogP 4.14, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): Oc1ccc(Cc2ccccc2)c2ccccc12
InChIKey: ZGQCBCMETLGHKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 234.3, ALogP 4.14, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NCc2c(Br)sc3nc(N)nc(N)c23)c1
InChIKey: IUODCQSHQYCGJI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate Reductase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 410.3, ALogP 3.25, HBA 8, HBD 3, PSA 108.31, QED 0.59
Compound (SMILES): COc1cc(N(C)Cc2c(Br)sc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: HPGJTMPJCSSCEX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate Reductase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.35, ALogP 3.28, HBA 9, HBD 2, PSA 108.75, QED 0.58