lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: JUXWNWZQJCZNMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.41, ALogP 4.48, HBA 4, HBD 0, PSA 55.02, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C
InChIKey: QHWMJSSCJIDRQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 412.41, ALogP 5.5, HBA 4, HBD 0, PSA 55.02, QED 0.53
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1
InChIKey: ADPDINVHVCYFSE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.39, ALogP 4.56, HBA 3, HBD 0, PSA 52.51, QED 0.71
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1
InChIKey: JPZKWDFVGUHCCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 312.38, ALogP 3.96, HBA 4, HBD 0, PSA 65.4, QED 0.73
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1
InChIKey: DPXPYXUNICXZGV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 346.82, ALogP 4.61, HBA 4, HBD 0, PSA 65.4, QED 0.65
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cncc(CO)c1
InChIKey: RIFOOQKXMRKWKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.4, ALogP 3.45, HBA 5, HBD 1, PSA 85.63, QED 0.79
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIKey: IZCIDCXQRIZGGM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.85, ALogP 4.1, HBA 5, HBD 1, PSA 85.63, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)c(C#N)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: HXNGLJMNMVEDSS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: PGVYHCQLTIGGKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CNC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OALFXKQGIJFXHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 441.98, ALogP 5.23, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1COC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: POVWNJCKOJFNDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 442.97, ALogP 5.66, HBA 5, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1/C=C/C1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: HMXSROGXEBOZQQ-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 > 8100 nM (pChEMBL 5.0920000076293945)
Descriptors: MW 438.98, ALogP 6.4, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OFOQPLMAAIZWAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 441, ALogP 6.32, HBA 4, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)oc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: RKSVANZSSOLNAQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 439.9, ALogP 4.4, HBA 5, HBD 2, PSA 95.67, QED 0.61
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: XIPHUDHACZTKJC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.52, ALogP 4.22, HBA 5, HBD 2, PSA 82.53, QED 0.64
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: VFGXTLOCUDGTSB-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OXKKXYLAWRXVOF-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: VRJLEUASZGZMMZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 439.51, ALogP 4.35, HBA 5, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIKey: IJPAKYRAIQFUJK-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.55, ALogP 4.52, HBA 5, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIKey: DQMRQCMKXUDKJF-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.55, ALogP 4.22, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OMPGMGYGJYWYHN-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 466.52, ALogP 4.12, HBA 7, HBD 2, PSA 125.67, QED 0.41
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1
InChIKey: HEFKAUYVLSGPGC-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70385
Assay: Inhibition of 17beta-HSD3 in mouse testes homogenate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.33, ALogP 4.57, HBA 5, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): COCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ADRZQEOBUFIYAZ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human cloned histamine H3 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 401.57, ALogP 4.19, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): CCCCCCCc1ccc(CCc2cc(O)cc(O)c2C(=O)O)cc1
InChIKey: VOVCJHQNRBIKOU-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase-1 assessed as inhibition constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 356.46, ALogP 5.09, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
InChIKey: MCIKCKGVVBUURA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.03, ALogP 7.03, HBA 5, HBD 1, PSA 50.28, QED 0.25
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccccc4)c3)c2c1N
InChIKey: PXXXCHFVIAQAAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 1 hr before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.54, ALogP 4.26, HBA 7, HBD 5, PSA 148.05, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3nc(NC4CC4)nc4sc(C(N)=O)c(N)c34)c2)cc1
InChIKey: QQZZOEDJZWYVGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 1 hr before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.56, ALogP 4.57, HBA 7, HBD 5, PSA 148.05, QED 0.28
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N
InChIKey: RVPNRQPMZBNTBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 1 hr before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.53, ALogP 5.28, HBA 7, HBD 5, PSA 148.05, QED 0.23
Compound (SMILES): O=c1cccco1
InChIKey: ZPSJGADGUYYRKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 96.08, ALogP 0.64, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): S=c1cccco1
InChIKey: SCXKWEIRWVHPIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 112.15, ALogP 2.01, HBA 2, HBD 0, PSA 13.14, QED 0.48
Compound (SMILES): Cc1cc(C)oc(=S)c1
InChIKey: UVEBORRSBMVTQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 140.21, ALogP 2.63, HBA 2, HBD 0, PSA 13.14, QED 0.51
Compound (SMILES): O=C([O-])/C=C/CCO.[K+]
InChIKey: TYRNZQQYMSSLAK-KSMVGCCESA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 15 mins by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 116.12, ALogP 0.01, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: WKHCFGWBMMFLHU-NVQRDWNXSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Inhibition of human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.46, ALogP -0.23, HBA 10, HBD 6, PSA 193.4, QED 0.22
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: WTAIERVWPQNXDM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.63, ALogP 4.49, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: PVEUUUJZCFCCIZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 480.21, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: IFSUDRKRFIOLEE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cc1
InChIKey: VFALVCAGLMEJLW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 514.65, ALogP 4.6, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: WLACYMKJIFQEMV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 537.26, ALogP 3.9, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: JAALGXQNNUUENT-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 505.22, ALogP 3.81, HBA 4, HBD 3, PSA 102.22, QED 0.28
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(I)cc1
InChIKey: VQRZUDVUZCFTDO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 606.1, ALogP 4.55, HBA 3, HBD 3, PSA 78.43, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1C
InChIKey: FDDOLFDMTDIZNX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 508.26, ALogP 4.56, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: OUDVCJKXBXYAJV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): CCc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)c1
InChIKey: BPSRISCSIVKJDI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 508.26, ALogP 4.5, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1
InChIKey: DEECQNVLWFLNTJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIKey: GESAHKRRNZDSAD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 604.35, ALogP 6.84, HBA 3, HBD 3, PSA 78.43, QED 0.09
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NRJBJQJGONXISQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 563.32, ALogP 5.07, HBA 5, HBD 3, PSA 91.32, QED 0.23
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1
InChIKey: DAIFBJJFPUJAIH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2ccccc12
InChIKey: CXTGQWXMAKACCU-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: RFDGYNNXFQVRFM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccccc2c1
InChIKey: RRWQSJCXNLQODI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: AQHUSSNCQKXHOD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2cc3ccccc3cc2c1
InChIKey: JUVWQWOADPQPFM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cc2ccccc2c2ccccc12
InChIKey: HJRQSMKNJOBECK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2cc3ccccc3cc12
InChIKey: OOPMTJXKNGQOOY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: MOKUJYDZSIDWRN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 540.3, ALogP 6.08, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: PXYUUQSMMYUYSP-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 315.42, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: CUMDJLVCVBQTKA-YSSOQSIOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
InChIKey: YPQYVVMLRSSTFW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 343.47, ALogP 3.19, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1O
InChIKey: HUJPOSGMEWSBGX-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1O
InChIKey: SDJKQYUTPDOVQI-JLHYYAGUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in supersomes using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.32, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc2ccccc2c1O
InChIKey: SJPYJWSNRGAPDC-ZRDIBKRKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in supersomes using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.76, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc2ccccc2c1O
InChIKey: FSDAZTFQWAZVCC-KPKJPENVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in supersomes using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.76, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
InChIKey: MUMVNZHARHFSLP-SFHVURJKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 430.51, ALogP 4.1, HBA 6, HBD 2, PSA 109.5, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
InChIKey: DAYICSHGSODSCK-BKUYFWCQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using pNPP as substrate
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.56, ALogP 4.98, HBA 6, HBD 1, PSA 75.43, QED 0.33
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: QUZQYKYGVHDDBX-ZDLGFXPLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using pNPP as substrate
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 504.42, ALogP 5.52, HBA 6, HBD 1, PSA 75.43, QED 0.35
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: ZMGPAQFHNPOHDY-ODLFYWEKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using pNPP as substrate
Measurement: IC50 = 13810 nM (pChEMBL 4.860000133514404)
Descriptors: MW 518.45, ALogP 5.91, HBA 6, HBD 1, PSA 75.43, QED 0.31
Compound (SMILES): O=C(O)CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: CBZKOVALZBMLBQ-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 532.47, ALogP 6.3, HBA 6, HBD 1, PSA 75.43, QED 0.21
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: MSCZSHSUKYAQRV-BKUYFWCQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using pNPP as substrate
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 546.5, ALogP 6.69, HBA 6, HBD 1, PSA 75.43, QED 0.18
Compound (SMILES): CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: QEWJHGKQGHFKCH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.55, ALogP 3.21, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: OZMRAMSUYZLMIG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.56, ALogP 3.35, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BITWXVYTBYRISR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.59, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: XRZMHKTZJWSXPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.49, ALogP 3.49, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CCN(CC)C(=O)CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: WVNZODFRLMLDAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human Erg
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.55, ALogP 4.27, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): O=C(CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCCCC1
InChIKey: SYDJFDHCVPRQIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human Erg
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 434.56, ALogP 4.42, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=C(CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCOCC1
InChIKey: LZTBBMYTELVXQM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human Erg
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 436.53, ALogP 3.26, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): Fc1ccc(Cn2c(C3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1
InChIKey: LUFOXAFMTZDQHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 4.59, HBA 5, HBD 0, PSA 47.09, QED 0.5
Compound (SMILES): OCCN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: DFNGZIPWXHTTPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human Erg
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 353.44, ALogP 3.4, HBA 4, HBD 1, PSA 41.29, QED 0.76
Compound (SMILES): Fc1ccc(Cn2c([C@@H]3CCCNC3)nc3ccccc32)cc1
InChIKey: VIEHHRQCEMIKCL-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human Erg
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 3.69, HBA 3, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): c1ccc(OCCn2c(C3CCCNC3)nc3ccccc32)cc1
InChIKey: YKMYFJKVCCQVAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human Erg
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 321.42, ALogP 3.58, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1
InChIKey: ZFUMGFQOKSXSLS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 3.38, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): c1ccc(OCCn2c(C3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1
InChIKey: YSFFIZSLOXOSOV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human Erg
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 402.5, ALogP 4.48, HBA 6, HBD 0, PSA 56.32, QED 0.46
Compound (SMILES): Cc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1
InChIKey: IGUBZXXWVQQSPY-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.4, ALogP 3.05, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1
InChIKey: XFQZALCRWJDNNK-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.36, ALogP 2.88, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCO3)nc3ccccc32)cc1C
InChIKey: LXOHJARDVFSOPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.36, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: MCVGJQYUOLRXOM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.47, ALogP 3.77, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): COc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWDWBOARDFBZAD-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 339.46, ALogP 3.47, HBA 5, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): COc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: SWDWBOARDFBZAD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.46, ALogP 3.47, HBA 5, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: AKXRQCXICDJIPB-ZOMMWANESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.56, ALogP 4.74, HBA 5, HBD 1, PSA 92.87, QED 0.43
Compound (SMILES): C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIKey: ZWOZNKRLUBGDAD-XHKITAOQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.59, ALogP 5.13, HBA 5, HBD 1, PSA 92.87, QED 0.38
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccoc4)ccc23)CC1
InChIKey: ZULPGIJFVSVHRG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]histamine from human H1 receptor expressed in HEK cell membranes
Measurement: Ki = 7373 nM (pChEMBL 5.130000114440918)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccsc4)ccc23)CC1
InChIKey: PRWLDKKWXOINJS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]histamine from human H1 receptor expressed in HEK cell membranes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.44, ALogP 2.69, HBA 6, HBD 1, PSA 58.28, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccco4)ccc23)CC1
InChIKey: ICIGFIHEQAKGAX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]histamine from human H1 receptor expressed in HEK cell membranes
Measurement: Ki = 6422 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(-c3ccco3)cc2n1
InChIKey: UBEJREHBDACTGD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]histamine from human H1 receptor expressed in HEK cell membranes
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 295.35, ALogP 1.88, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CNCC3
InChIKey: HKCRMSMUMPAIPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 313.38, ALogP 2.91, HBA 4, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)CNCC3
InChIKey: WDRSQVMCYDMWAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 331.37, ALogP 3.05, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)CNCC4)c1
InChIKey: YEBRPZZKXXABFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 343.4, ALogP 2.92, HBA 5, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: UJGWKHGEWIJNQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 341.43, ALogP 3.65, HBA 4, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: RNCHJFORGOZCAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.42, ALogP 3.79, HBA 4, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): CC1(C(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: KJOGLIKJNJFQMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 395.4, ALogP 4.03, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3
InChIKey: MWYHJSSIWDLJIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOC1)NCC3
InChIKey: BWJSQXMXWCOSKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 387.43, ALogP 3.17, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3
InChIKey: OVDCCBDDPCBOAW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch express assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): CC(C)(C)N.CC(C)=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIKey: HVDWSUSFZJNVOI-WIWNYAJDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.64, ALogP 5.91, HBA 5, HBD 1, PSA 92.87, QED 0.3
Compound (SMILES): Cn1cc2nc(N)n3nc(-c4ccco4)nc3c2c1
InChIKey: FEOXDFKSJXVOAD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 254.25, ALogP 1.46, HBA 7, HBD 1, PSA 87.17, QED 0.56
Compound (SMILES): CCCn1cc2nc(N)n3nc(-c4ccco4)nc3c2c1
InChIKey: DMKJPAYMGBCNOU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 282.31, ALogP 2.33, HBA 7, HBD 1, PSA 87.17, QED 0.62
Compound (SMILES): Nc1nc2cn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: RWFVLGJFYKITLB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 344.38, ALogP 3.16, HBA 7, HBD 1, PSA 87.17, QED 0.54
Compound (SMILES): Nc1nc2cn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SFBLPDYRMGKGLC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.41, ALogP 3.55, HBA 7, HBD 1, PSA 87.17, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: JCTPGWIOTVQRJJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.4, ALogP 3.53, HBA 8, HBD 2, PSA 111.51, QED 0.47
Compound (SMILES): CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: ICGBCZUFVWBFGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.46, ALogP 4.4, HBA 8, HBD 2, PSA 111.51, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OGKVNXXLANFINB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.53, ALogP 5.23, HBA 8, HBD 2, PSA 111.51, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZMRKZXCDAWJGSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.55, ALogP 5.62, HBA 8, HBD 2, PSA 111.51, QED 0.28
Compound (SMILES): Cn1cc2nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: BVFLIOSLDNOXBH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): Cn1ncc2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: JGOMPASXQKCRSZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCn1ncc2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: JMHRTCFPAQIVHC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61