lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=S)NC(=O)C1Cc1ccc(O)cc1
InChIKey: BSPXXRCLVYHNCM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 70020 nM (pChEMBL 4.159999847412109)
Descriptors: MW 250.28, ALogP 0.08, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): COCc1nn[nH]c1CNS(=O)(=O)c1ccc(I)cc1
InChIKey: NRWAYILOZNNHJE-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.22, ALogP 1.03, HBA 5, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C
InChIKey: NUZPENCTXJLJCY-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCOC(=O)C(CC)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: SPIQHPCAUPKLPA-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P32397
Assay: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 430.43, ALogP 2.64, HBA 6, HBD 0, PSA 93.22, QED 0.53
Compound (SMILES): CC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: CEHVTERMWMYLCP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 310.35, ALogP 3.43, HBA 4, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO)cc1OC
InChIKey: JCXXZCMREHBFLC-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 398.38, ALogP -0.61, HBA 8, HBD 6, PSA 187.94, QED 0.07
Compound (SMILES): COc1cc(C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO)cc(OC)c1OC
InChIKey: BOEKKMGYMMMJAF-JTQLQIEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 428.4, ALogP -0.6, HBA 9, HBD 6, PSA 197.17, QED 0.07
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NO)N[N+](=O)[O-]
InChIKey: RPBMUZJLIZEHEZ-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.32, ALogP -0.72, HBA 8, HBD 6, PSA 212.62, QED 0.08
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1cccs1)C(=O)NO)N[N+](=O)[O-]
InChIKey: LZXYFLYJYUISDI-ZETCQYMHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 344.35, ALogP -0.56, HBA 7, HBD 6, PSA 169.48, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NO)N[N+](=O)[O-]
InChIKey: VRKWHWQMOJOXPS-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 374.38, ALogP -1.08, HBA 7, HBD 6, PSA 186.55, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO)cc1
InChIKey: BOQPMGFVMSFISW-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 388.41, ALogP -0.77, HBA 7, HBD 6, PSA 186.55, QED 0.08
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO)cc1
InChIKey: UENCUNWFGNLXJO-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 368.35, ALogP -0.62, HBA 7, HBD 6, PSA 178.71, QED 0.08
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NO)N[N+](=O)[O-]
InChIKey: DHBBMPKEHGHOCP-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.21, ALogP 0.68, HBA 6, HBD 6, PSA 169.48, QED 0.09
Compound (SMILES): CN(CCNC(=O)CC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: JTGUYKKQPOUVPJ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of decatenation activity of human topoisomerase 2alpha
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 777.71, ALogP 5.3, HBA 10, HBD 2, PSA 134.46, QED 0.14
Compound (SMILES): CN(CCNC(=O)CCC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: LCYYYKXWTFZHIV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of decatenation activity of human topoisomerase 2alpha
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 791.74, ALogP 5.69, HBA 10, HBD 2, PSA 134.46, QED 0.14
Compound (SMILES): CN(CCNC(=O)CCCC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: YZRINCXVZSNLME-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of decatenation activity of human topoisomerase 2alpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 805.77, ALogP 6.08, HBA 10, HBD 2, PSA 134.46, QED 0.12
Compound (SMILES): CN(CCNC(=O)CCCCC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: PLYHJGZNJIKTSD-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of decatenation activity of human topoisomerase 2alpha
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 819.79, ALogP 6.47, HBA 10, HBD 2, PSA 134.46, QED 0.1
Compound (SMILES): CN(CCNC(=O)CCCCCC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: AVUJTHSKHNOMQK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of decatenation activity of human topoisomerase 2alpha
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 833.82, ALogP 6.86, HBA 10, HBD 2, PSA 134.46, QED 0.09
Compound (SMILES): CN(CCN=[N+]=[N-])CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: ZNKMCDBTNJNYRP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of decatenation activity of human topoisomerase 2alpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.84, ALogP 4.14, HBA 5, HBD 0, PSA 86.89, QED 0.29
Compound (SMILES): CN(CCN)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: DYCKRAROOWWZRW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of decatenation activity of human topoisomerase 2alpha
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 354.84, ALogP 2.79, HBA 5, HBD 1, PSA 64.15, QED 0.6
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NO)N[N+](=O)[O-]
InChIKey: MKAODEMEQAWQSZ-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 407.21, ALogP 0.68, HBA 6, HBD 6, PSA 169.48, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)NO)N[N+](=O)[O-]
InChIKey: IJFGERLKSYMSLO-VIFPVBQESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 462.22, ALogP 0.05, HBA 8, HBD 6, PSA 212.62, QED 0.07
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NO)N[N+](=O)[O-]
InChIKey: DHENBWAOBADTQO-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 388.38, ALogP 0.53, HBA 6, HBD 6, PSA 169.48, QED 0.1
Compound (SMILES): C[N+]1(CC(=O)NCc2cccc3cc4cccc(CNC(=O)C[N+]5(C)CCCC5)c4nc23)CCCC1.[I-].[I-]
InChIKey: WAZFAULKZVVLDJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 489.66, ALogP 3.1, HBA 3, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): CC1=CC2Cc3nc4oc(C)c(C)c4c(N)c3C(C1)C2
InChIKey: DWHARBCKHSTAMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 268.36, ALogP 4.02, HBA 3, HBD 1, PSA 52.05, QED 0.73
Compound (SMILES): CCC1=CC2Cc3nc4oc(C)c(C)c4c(N)c3C(C1)C2
InChIKey: UGAUTTFBNQGETK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.39, ALogP 4.41, HBA 3, HBD 1, PSA 52.05, QED 0.79
Compound (SMILES): CC1=CC2Cc3nc4oc(C5CC5)nc4c(N)c3C(C1)C2
InChIKey: UUUKUXDDELVPTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 64.94, QED 0.81
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCN=[N+]=[N-])c3C(C1)C2
InChIKey: IRXMRJWMAGHOQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 8.69 nM (pChEMBL 8.0600004196167)
Descriptors: MW 353.86, ALogP 5.61, HBA 3, HBD 1, PSA 73.68, QED 0.25
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCN=[N+]=[N-])c3C(C1)C2
InChIKey: HQUSYPKQXVWTEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 367.88, ALogP 6, HBA 3, HBD 1, PSA 73.68, QED 0.23
Compound (SMILES): O=C(CCCN1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CCCN4CCCC4)c3nc12
InChIKey: DPNRVYJYCOXFLT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 515.7, ALogP 4.37, HBA 5, HBD 2, PSA 77.57, QED 0.35
Compound (SMILES): C[N+]1(CC(=O)NCc2cccc3cc4cccc(CNC(=O)C[N+]5(C)CCCCC5)c4nc23)CCCCC1.[I-].[I-]
InChIKey: XSGILKJJJCEEGJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 517.72, ALogP 3.88, HBA 3, HBD 2, PSA 71.09, QED 0.35
Compound (SMILES): O=C(CCCN1CCCCC1)NCc1cccc2cc3cccc(CNC(=O)CCCN4CCCCC4)c3nc12
InChIKey: GQRJHPWTSHKLBR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 543.76, ALogP 5.15, HBA 5, HBD 2, PSA 77.57, QED 0.31
Compound (SMILES): C[N+](C)(C)CCC(=O)NCc1cccc2cc3cccc(CNC(=O)CC[N+](C)(C)C)c3nc12.[I-].[I-]
InChIKey: IIABWQCRSMMWNZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.64, ALogP 2.81, HBA 3, HBD 2, PSA 71.09, QED 0.36
Compound (SMILES): C[N+]1(CCC(=O)NCc2cccc3cc4cccc(CNC(=O)CC[N+]5(C)CCCC5)c4nc23)CCCC1.[I-].[I-]
InChIKey: FSLWOSNIEAEQER-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 517.72, ALogP 3.88, HBA 3, HBD 2, PSA 71.09, QED 0.32
Compound (SMILES): C#CCCCCCCN1CCc2cc(OC)c(OC)cc2C1c1cccc([N+](=O)[O-])c1
InChIKey: XHLWPOGRJJEMBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 422.53, ALogP 5.14, HBA 5, HBD 0, PSA 64.84, QED 0.23
Compound (SMILES): CCC1=CC2Cc3nc4oc(C5CC5)nc4c(N)c3C(C1)C2
InChIKey: NZACCWNTPPQGKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.39, ALogP 4.07, HBA 4, HBD 1, PSA 64.94, QED 0.85
Compound (SMILES): CC1=CC2Cc3nc4oc(C5CCC5)nc4c(N)c3C(C1)C2
InChIKey: FFROGMLNYYLPGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 295.39, ALogP 4.07, HBA 4, HBD 1, PSA 64.94, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)nn1)CC2
InChIKey: KMVDTWJIMOFUSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 776.38, ALogP 9.26, HBA 10, HBD 1, PSA 120.47, QED 0.05
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6C5c5cccc([N+](=O)[O-])c5)nn4)c3C(C1)C2
InChIKey: DRYDFCTXPZWATR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 790.41, ALogP 9.65, HBA 10, HBD 1, PSA 120.47, QED 0.05
Compound (SMILES): CCCSc1nc2nc3c(c(N)c2s1)C1CC(C)=CC(C3)C1
InChIKey: AAWCGROUIUANBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.51, ALogP 4.77, HBA 5, HBD 1, PSA 51.8, QED 0.65
Compound (SMILES): CCCSc1nc2nc3c(c(N)c2s1)C1CC(CC)=CC(C3)C1
InChIKey: WFTCUZBQYUOPNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 345.54, ALogP 5.16, HBA 5, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): C[N+](C)(C)CC(=O)NCc1cccc2cc3cccc(CNC(=O)C[N+](C)(C)C)c3nc12.[I-].[I-]
InChIKey: BWWMNEMDTOCBHL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 437.59, ALogP 2.03, HBA 3, HBD 2, PSA 71.09, QED 0.42
Compound (SMILES): CSc1n[nH]c2nc3c(c(N)c12)C1CC(C)=CC(C3)C1
InChIKey: SUZQTWULJFBHDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.4, ALogP 3.26, HBA 4, HBD 2, PSA 67.59, QED 0.62
Compound (SMILES): CC1=CC2Cc3nc4[nH]ncc4c(N)c3C(C1)C2
InChIKey: DAJQGVGIMGGYKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 240.31, ALogP 2.54, HBA 3, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NC(=O)CCl)c3C(C1)C2
InChIKey: DAJXAQSGQWQMMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.27, ALogP 5.06, HBA 2, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(O)c3C(C1)C2
InChIKey: HTKXCIXUSRZRRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 285.77, ALogP 4.59, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): C#CCCCCCCN1CCc2cc(OC)c(OC)cc2C1c1ccc([N+](=O)[O-])cc1
InChIKey: ZHUAQKVCAFDYCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.53, ALogP 5.14, HBA 5, HBD 0, PSA 64.84, QED 0.23
Compound (SMILES): CN(C)CCNCc1cccc2cc3cccc(CNCCN(C)C)c3nc12
InChIKey: BJIRXSJANCOMSK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 379.55, ALogP 2.69, HBA 5, HBD 2, PSA 43.43, QED 0.42
Compound (SMILES): CN(C)CCCNCc1cccc2cc3cccc(CNCCCN(C)C)c3nc12
InChIKey: XLTKKQKVYROXDE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.61, ALogP 3.47, HBA 5, HBD 2, PSA 43.43, QED 0.36
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)C1CC(C)=CC(C3)C1
InChIKey: SSNOZNMAJLCWOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 310.4, ALogP 3.83, HBA 4, HBD 1, PSA 57.37, QED 0.86
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(Cl)c3C(C1)C2
InChIKey: JNTOFJDDMPTVKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.22, ALogP 5.54, HBA 1, HBD 0, PSA 12.89, QED 0.58
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(Cl)c3C(C1)C2
InChIKey: JPIZVJLAWFHKQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.25, ALogP 5.93, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCO)c3C(C1)C2
InChIKey: DYEVLJICQPJCQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 9.66 nM (pChEMBL 8.020000457763672)
Descriptors: MW 328.84, ALogP 4.29, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): CCC1=CC2Cc3nc4cc(OC)c(OC)cc4c(N)c3C(C1)C2
InChIKey: CCSDPCGLZHBBMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 324.42, ALogP 4.22, HBA 4, HBD 1, PSA 57.37, QED 0.86
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCO)c3C(C1)C2
InChIKey: SYDCSACHOOPYMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 342.87, ALogP 4.68, HBA 3, HBD 2, PSA 45.15, QED 0.79
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCl)c3C(C1)C2
InChIKey: NIXAQILCMCHTLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 347.29, ALogP 5.53, HBA 2, HBD 1, PSA 24.92, QED 0.58
Compound (SMILES): CC1=CC2Cc3nc4ncccc4c(N)c3C(C1)C2
InChIKey: YGJVNJHITFLVDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 251.33, ALogP 3.21, HBA 3, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): CCC1=CC2Cc3nc4ncccc4c(N)c3C(C1)C2
InChIKey: YWAVTBJTHDTHKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 265.36, ALogP 3.6, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): CCC1=CC2Cc3nc4cnccc4c(N)c3C(C1)C2
InChIKey: UOQUCRDUEDCZKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE in erythrocytes by Ellman's assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 265.36, ALogP 3.6, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
InChIKey: FMIMFCRXYXVFTA-CUTDYVBPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)C
InChIKey: VOTFFEJKMWROIZ-YEHKYMHWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 567.86, ALogP 7.67, HBA 4, HBD 1, PSA 72.47, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)C
InChIKey: VOTFFEJKMWROIZ-HEBDHDDMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 567.86, ALogP 7.67, HBA 4, HBD 1, PSA 72.47, QED 0.28
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: IFELXALKXPQZMA-CNSFRLJCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 553.83, ALogP 7.58, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: IFELXALKXPQZMA-LIXLHYMBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 553.83, ALogP 7.58, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]2C1
InChIKey: OWZAHAAXTKEMHX-FYEZAOLUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 488.71, ALogP 6.55, HBA 3, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): C=C(C)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@@]3(C)[C@]1(C)C[C@@H]2O
InChIKey: UXNSCTWZRCYTPA-YHXNMXEHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.71, ALogP 6.4, HBA 3, HBD 3, PSA 94.83, QED 0.39
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]12
InChIKey: NXXPFEIHYPPIGC-SATZJDOKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.69, ALogP 6.49, HBA 3, HBD 3, PSA 111.9, QED 0.36
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(C)(=O)=O
InChIKey: NDRNIFSBRLCSCZ-OCAPTIKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain homogenate AChE by Ellman's assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 191.3, ALogP 1.21, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIWROFGCKQGFKO-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain homogenate AChE by Ellman's assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: AJPTYRJZJJWEKE-AOOOYVTPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain homogenate AChE by Ellman's assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.26, ALogP 3.95, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]12
InChIKey: STMXBOBEUXVKJG-IVFNMFGASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 472.71, ALogP 7.43, HBA 2, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccccc1
InChIKey: JINDARNDFYFWDT-TXEJJXNPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain homogenate AChE by Ellman's assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 253.37, ALogP 2.64, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1
InChIKey: XZYRAPQLDBVPJJ-BETUJISGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain homogenate AChE by Ellman's assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 267.39, ALogP 2.95, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: HOUVPLOZMHLJPB-OKILXGFUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain homogenate AChE by Ellman's assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.48, ALogP 3.94, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: MHAVMNJPXLZEIG-RVWRPQLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 438.7, ALogP 7.41, HBA 2, HBD 0, PSA 34.14, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: LIDJCFCDWNZAOL-XCUGSFFWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 468.68, ALogP 6.96, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): CC(C)(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CC(=O)O
InChIKey: RMEITWRACWKQHJ-WRPPASFKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 516.68, ALogP 5.82, HBA 4, HBD 3, PSA 128.97, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]12
InChIKey: FDSHABLAXMGQTM-VEDNGPAVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 502.69, ALogP 6.49, HBA 3, HBD 3, PSA 111.9, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: QTYSFOZQKOCHAW-QFYLFNLNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 438.7, ALogP 7.89, HBA 2, HBD 1, PSA 37.3, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]2C1
InChIKey: UCCQVJRIXILWAE-VRGYXOPPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 502.69, ALogP 6.64, HBA 3, HBD 3, PSA 111.9, QED 0.36
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: NTRVYZKAZXBFFH-HSVPVTPJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 601.83, ALogP 6.78, HBA 4, HBD 4, PSA 141, QED 0.22
Compound (SMILES): CC1(C)C(=O)C(O)=C[C@]2(C)[C@H]3C(=O)C[C@@H]4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: AIXBDINLSQYZGS-JWNVRJNBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.68, ALogP 6.36, HBA 4, HBD 2, PSA 91.67, QED 0.45
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)C
InChIKey: QAFVIKDRWJUPBE-QSQMGEPBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 611.91, ALogP 8.03, HBA 5, HBD 1, PSA 81.7, QED 0.25
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: XTEJZDMBWFPVLK-LXZNOVTQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 555.84, ALogP 7.37, HBA 3, HBD 3, PSA 86.63, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: XTEJZDMBWFPVLK-MNNKKGCPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 555.84, ALogP 7.37, HBA 3, HBD 3, PSA 86.63, QED 0.32
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)C
InChIKey: FZELDTGQSBBPCR-SLEUFHEOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 569.87, ALogP 7.46, HBA 4, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)C
InChIKey: FZELDTGQSBBPCR-NTPMFRNSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 569.87, ALogP 7.46, HBA 4, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
InChIKey: WHDKOWNIOGJXHK-PTRAYGLTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 470.69, ALogP 7.04, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
InChIKey: FHGSARMIRLUCRF-CMFOVMEDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 440.67, ALogP 7.05, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: QGWDYPREORDRIT-DSIOGZMYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 468.68, ALogP 6.62, HBA 3, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
InChIKey: PDMJIWXURDBAOZ-CIFOREJBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 470.69, ALogP 7.18, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)C=C(O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: SLOXZAVSPBDFCW-SJGCFAIGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 569.83, ALogP 7.32, HBA 4, HBD 3, PSA 103.7, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)C=C(O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: SLOXZAVSPBDFCW-SCEDJUDLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 569.83, ALogP 7.32, HBA 4, HBD 3, PSA 103.7, QED 0.33
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(Cc2ccco2)C(=O)N3)c1)Cc1ccccc1
InChIKey: GGSHYVNRNBBHSC-BWDMCYIDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.52, ALogP 4.57, HBA 5, HBD 2, PSA 90.38, QED 0.42
Compound (SMILES): CC1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: KMCCWLYZWXETDV-FUBQLUNQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.49, ALogP 4.23, HBA 4, HBD 3, PSA 93.03, QED 0.44
Compound (SMILES): CCC1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: UZRBYHFZHKYQJZ-ZQRQZVKFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.52, ALogP 4.62, HBA 4, HBD 3, PSA 93.03, QED 0.4
Compound (SMILES): Cn1cccc1C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: XDOMCHMIZLQRBD-QDLLFRBVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 477.57, ALogP 4.6, HBA 5, HBD 3, PSA 97.96, QED 0.32
Compound (SMILES): N[C@H](COc1cncc(-c2ccc(NC(=O)Nc3ccccc3)cn2)c1)Cc1c[nH]c2ccccc12
InChIKey: WJRPWAUZCCDAOO-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 478.56, ALogP 5.22, HBA 5, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: ORUUEFDGYYTXAF-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 398.47, ALogP 3.67, HBA 4, HBD 3, PSA 93.03, QED 0.46
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: YAAYJTOFCDAUQL-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.53, ALogP 4.92, HBA 4, HBD 3, PSA 93.03, QED 0.37
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ncc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: IPSDVNHSWVWWKS-UBDBMELISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 464.53, ALogP 3.99, HBA 5, HBD 4, PSA 121.71, QED 0.29
Compound (SMILES): N[C@H](COc1cncc(-c2cnc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: NDICSBBPLKHPTN-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 399.45, ALogP 3.07, HBA 5, HBD 3, PSA 105.92, QED 0.46
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: UXLZLMCRDLQVLG-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 412.45, ALogP 3.31, HBA 5, HBD 3, PSA 110.1, QED 0.42
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: ZMAFYLOMUUDBHH-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 434.45, ALogP 4.22, HBA 4, HBD 3, PSA 93.03, QED 0.42
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: JHQZSPAWMMVUEC-DQUNLGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 438.53, ALogP 4.62, HBA 4, HBD 3, PSA 93.03, QED 0.39
Compound (SMILES): CCc1c(C)[nH]c(C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)c1C
InChIKey: DBVDFXZXXOCVEX-IHOKFDBFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 519.65, ALogP 5.77, HBA 4, HBD 4, PSA 108.82, QED 0.21
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: GUYJHASVHZWTMS-DEUJGTPJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.6, ALogP 5.74, HBA 4, HBD 4, PSA 108.82, QED 0.22
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: HJDIZUFUHXKASW-SVQMELKDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 464.53, ALogP 4.86, HBA 5, HBD 3, PSA 106.17, QED 0.32
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KAKGFGCTONHQJW-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 400.44, ALogP 3.61, HBA 5, HBD 3, PSA 109.93, QED 0.4
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: GMHTYKBOFKTKLP-QASNXKAYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 474.56, ALogP 5.26, HBA 4, HBD 3, PSA 93.03, QED 0.3
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: VVWLAKBBKZTSCG-XYXHBKGXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 475.55, ALogP 4.66, HBA 5, HBD 3, PSA 105.92, QED 0.32
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]c(=O)sc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: GSOOCUKQXWSOSO-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 416.51, ALogP 4.08, HBA 5, HBD 3, PSA 96.79, QED 0.39
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: FIXKZWLKUJNVDI-QDLLFRBVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 475.55, ALogP 4.66, HBA 5, HBD 3, PSA 105.92, QED 0.32
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: RBWUXWWAEJZVGW-SVQMELKDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.54, ALogP 4.59, HBA 4, HBD 4, PSA 108.82, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4c(Br)cc(Br)cc4Br)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: BXTWOLBSTCDPCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 731.2, ALogP 6.92, HBA 9, HBD 2, PSA 124.4, QED 0.18
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: AELXUYMSGIUIDF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 479.93, ALogP 4.45, HBA 9, HBD 1, PSA 112.37, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3c(Br)cc(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: SSKMNRNNTQWAQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 735.62, ALogP 7.56, HBA 8, HBD 2, PSA 115.17, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(Cc4cccc5ccccc45)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VLHYTYIUFKCLLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 530.55, ALogP 5.59, HBA 9, HBD 2, PSA 124.4, QED 0.29
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NFPYWBMZBCSKTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 513.95, ALogP 4.65, HBA 9, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): CCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GFLQNZHMVJDODR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.5, ALogP 4.52, HBA 8, HBD 1, PSA 103.14, QED 0.39
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: VQTCVICDZZKIIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 435.51, ALogP 4.02, HBA 9, HBD 1, PSA 103.14, QED 0.41
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YXNHZEGLDMXIMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 435.51, ALogP 4.02, HBA 9, HBD 1, PSA 103.14, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: VLWKGKLLSDSKFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.52, ALogP 4.87, HBA 8, HBD 1, PSA 103.14, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GIZJFZFSTGLKAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.38, ALogP 2.29, HBA 9, HBD 1, PSA 112.37, QED 0.49