lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6s5)CC4)cc3)nc2c1
InChIKey: CFVAAXIVOJKSJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 6.75, HBA 6, HBD 0, PSA 51.39, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIKey: MJHYYYGWONMZQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 443.55, ALogP 5.09, HBA 6, HBD 0, PSA 50.97, QED 0.35
Compound (SMILES): c1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1
InChIKey: MOJQSPUHCBQVRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.5, ALogP 3.88, HBA 7, HBD 0, PSA 67.52, QED 0.42
Compound (SMILES): O=C(c1ccc(F)cc1F)C1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIKey: KMSFTQMRXXGIJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 476.52, ALogP 6.14, HBA 5, HBD 0, PSA 55.57, QED 0.23
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: LKVJROOIPKZVDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamus homogenates after 120 mins by liquid scintillation counting
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 471.53, ALogP 6.42, HBA 6, HBD 0, PSA 64.53, QED 0.26
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCN4CCN(c5nsc6ccccc56)CC4)cc3)nc2c1
InChIKey: OTHIKKZLZJYTPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 879.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.6, ALogP 5.7, HBA 7, HBD 0, PSA 54.63, QED 0.28
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3)nc2c1
InChIKey: GGBAWSCTEFODHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.56, ALogP 6.73, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6cc(Cl)ccc6o5)cc4)CC3)noc2c1
InChIKey: SDPWBLYTEKGWLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 505.98, ALogP 7.08, HBA 6, HBD 0, PSA 64.53, QED 0.22
Compound (SMILES): Cc1cc(-c2nc3ccccc3o2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: MCWAVMLFDUJCCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.56, ALogP 6.73, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): COc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1-c1nc2ccccc2o1
InChIKey: QLUKUUCJXHPADS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 501.56, ALogP 6.43, HBA 7, HBD 0, PSA 73.76, QED 0.23
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)c(F)c4)CC3)noc2c1
InChIKey: SZAARPVLKHDSNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.52, ALogP 6.56, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4cccc(-c5nc6ccccc6o5)c4)CC3)noc2c1
InChIKey: NBVRWKVJYNXODW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.53, ALogP 6.42, HBA 6, HBD 0, PSA 64.53, QED 0.26
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: DRXDGURYDDKZLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 485.56, ALogP 6.35, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): Fc1ccc2c(C3CCN(CCCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: LRQCCVWNHKQSPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.56, ALogP 6.81, HBA 6, HBD 0, PSA 64.53, QED 0.22
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6s5)cc4)CC3)noc2c1
InChIKey: PVHCQGPPCAOZER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.6, ALogP 6.89, HBA 6, HBD 0, PSA 51.39, QED 0.23
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: JZZWBHDXYLOBGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 499.59, ALogP 6.54, HBA 6, HBD 0, PSA 64.53, QED 0.21
Compound (SMILES): CC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1
InChIKey: TVMSDNWCQAGRCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.59, ALogP 6.91, HBA 6, HBD 0, PSA 64.53, QED 0.22
Compound (SMILES): COc1ccc(-c2[nH]c(=O)ccc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: JWGZVNMTYVGMBZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 434.5, ALogP 5.84, HBA 4, HBD 1, PSA 64.21, QED 0.36
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2cccnc2)[nH]1
InChIKey: SKIKOPHEAASQHT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 405.46, ALogP 5.23, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccncc2)[nH]1
InChIKey: LVWPKFAHXZQELD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 405.46, ALogP 5.23, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ncccc4n3)cc2)c(-c2ccccc2)[nH]1
InChIKey: JVPIKNZSDPNTBW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 405.46, ALogP 5.23, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ncccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: GFIFCPUFIMMIKP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 21.69 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.45, ALogP 5.37, HBA 4, HBD 1, PSA 67.87, QED 0.41
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccccn3)cc2)c(-c2ccc(Cl)cc2)[nH]1
InChIKey: OQUYUKJWEZCAJN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 136.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 388.85, ALogP 5.34, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O=c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: IKQVLJOTHQPZJL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 926.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 428.49, ALogP 6.04, HBA 4, HBD 1, PSA 54.98, QED 0.37
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccccc2)[nH]1
InChIKey: FDPZMRRMJOFJJT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 393.45, ALogP 5.16, HBA 3, HBD 2, PSA 70.77, QED 0.43
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: LLPMMYSABSHIDC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 411.44, ALogP 5.3, HBA 3, HBD 2, PSA 70.77, QED 0.41
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccc(Cl)cc2)[nH]1
InChIKey: LNVYJMRERZTPOT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 427.89, ALogP 5.82, HBA 3, HBD 2, PSA 70.77, QED 0.37
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccncc2)[nH]1
InChIKey: UXXCEOHGXHKBFA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 394.43, ALogP 4.56, HBA 4, HBD 2, PSA 83.66, QED 0.46
Compound (SMILES): Cn1ccc2nc(COc3ccc(-c4ccc(=O)[nH]c4-c4ccc(F)cc4)cc3)ccc21
InChIKey: SORTZLOLQXEEKZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 425.46, ALogP 5.31, HBA 4, HBD 1, PSA 59.91, QED 0.41
Compound (SMILES): Cn1ccc2nc(COc3ccc(-c4ccc(=O)[nH]c4-c4ccc(Cl)cc4)cc3)ccc21
InChIKey: NMVQIPZAOQNTHG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 441.92, ALogP 5.83, HBA 4, HBD 1, PSA 59.91, QED 0.37
Compound (SMILES): Cn1ccc2nc(COc3ccc(-c4ccc(=O)[nH]c4-c4ccncc4)cc3)ccc21
InChIKey: KSBYZIGNXVSCPR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 11.96 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.46, ALogP 4.57, HBA 5, HBD 1, PSA 72.8, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)n1
InChIKey: GTDHTOCGWNZONB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 6.69, HBA 4, HBD 0, PSA 44.24, QED 0.3
Compound (SMILES): Cn1c(-c2ccc(F)cc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)ccc1=O
InChIKey: OCLSARVZUPTYJP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 2984.5 nM (pChEMBL 5.53000020980835)
Descriptors: MW 436.49, ALogP 5.99, HBA 4, HBD 0, PSA 44.12, QED 0.34
Compound (SMILES): O=c1ccc(-c2ccccc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)[nH]1
InChIKey: QHBYDYIKFYPPNE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.47, ALogP 5.84, HBA 3, HBD 1, PSA 54.98, QED 0.4
Compound (SMILES): O=c1ccc(-c2ccc(F)cc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)[nH]1
InChIKey: BOMIAMLAETWXGM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.46, ALogP 5.98, HBA 3, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): O=c1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)[nH]1
InChIKey: PBXAEOXLQOFSFF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.47, ALogP 6.85, HBA 3, HBD 1, PSA 54.98, QED 0.3
Compound (SMILES): O=c1ccc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)[nH]1
InChIKey: PKRLBSCDYBXIAH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 405.46, ALogP 5.23, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)cc2c(C)cc(C)cc21
InChIKey: RKBQFQARDYWAHE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human T98G cell membranes incubated for 90 mins by competition radioligand binding assay
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.49, ALogP 4.8, HBA 3, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)nc2c(C)cc(C)cc21
InChIKey: SJPVZIDWKSNHDB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 874.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 365.48, ALogP 4.2, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)nc2c(C)cc(C)nc21
InChIKey: SGOGIXZBMCSNBW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human T98G cell membranes incubated for 90 mins by competition radioligand binding assay
Measurement: Ki = 144.33 nM (pChEMBL 6.840000152587891)
Descriptors: MW 366.47, ALogP 3.59, HBA 5, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)nc2c(C)nc(C)nc21
InChIKey: ASCQLRFAPIUNIQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human T98G cell membranes incubated for 90 mins by competition radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 2.99, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): CC(C)(C)c1nc(-c2ccc[nH]2)c2cc(C(N)=O)c(N)nc2n1
InChIKey: QZUNGZQACLCXSW-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 310.36, ALogP 2, HBA 5, HBD 3, PSA 123.57, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc2c(N)c(C#N)c(N)nc2n1
InChIKey: XZPVVZIVQKHQJZ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 241.3, ALogP 1.96, HBA 5, HBD 2, PSA 101.61, QED 0.73
Compound (SMILES): CC(C)(C)c1nc(-c2ccc[nH]2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: ICMJDMLRLGUTMR-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.36, ALogP 2.35, HBA 6, HBD 3, PSA 130.29, QED 0.63
Compound (SMILES): N#Cc1c(N)nc2ncncc2c1N
InChIKey: VFBAVMRFULNXKM-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 186.18, ALogP 0.06, HBA 6, HBD 2, PSA 114.5, QED 0.6
Compound (SMILES): Cc1ncc2c(N)c(C#N)c(N)nc2n1
InChIKey: IOPCGJLPSXSZJB-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 200.21, ALogP 0.37, HBA 6, HBD 2, PSA 114.5, QED 0.63
Compound (SMILES): CC(C)c1ncc2c(N)c(C#N)c(N)nc2n1
InChIKey: UVSLBNXBLJSCIF-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 228.26, ALogP 1.18, HBA 6, HBD 2, PSA 114.5, QED 0.76
Compound (SMILES): N#Cc1c(N)nc2nc(C3CC3)ncc2c1N
InChIKey: GSNXTYKLWYDUOY-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 226.24, ALogP 0.94, HBA 6, HBD 2, PSA 114.5, QED 0.75
Compound (SMILES): N#Cc1c(N)nc2nc(C3CCC3)ncc2c1N
InChIKey: SHZPGBNFGOKIRJ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 240.27, ALogP 1.33, HBA 6, HBD 2, PSA 114.5, QED 0.78
Compound (SMILES): N#Cc1c(N)nc2nc(C3CCCC3)ncc2c1N
InChIKey: ZZWAXDRVDGHHFB-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 254.3, ALogP 1.72, HBA 6, HBD 2, PSA 114.5, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ABLBVXXQFFWRTE-GTPRAIOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1452.74
Compound (SMILES): CC(=O)NC(CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CYQSLOXDHLROCC-VRASZPPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1466.76
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CDXIWSABSXHQPA-APIUDFROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1332.54
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RCMRBPMJEBCLQL-GOJVXQPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1358.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCC2CC2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: CKVCQIQNFCFSBW-KWBGLVKESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1372.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCCc2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: QRQTUTNLNLCGEN-AFTYMDKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1422.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: CMGGMCDLCFXOSB-YZDZIJTDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1422.62
Compound (SMILES): C[C@H](NCc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JKUKHHJROPEKIJ-JDWXXHFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1316.54
Compound (SMILES): C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KCZWPZBREYCSQW-PRJPWVFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1332.54
Compound (SMILES): C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DVYBTAMPKHEDRC-GABXCANPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1323.53
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: MSXQJJQAFQWOGH-GABXCANPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1323.53
Compound (SMILES): C[C@H](NC(=O)C1CNC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MODCVXHJUKZBGK-GABXCANPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1323.53
Compound (SMILES): C[C@H](NC(=O)C1CNC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PVZMHILRCCDVGI-DDMDPNMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1307.53
Compound (SMILES): CC1NC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NPCXBKMCSQEOHX-MMEIRKFDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1422.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCCCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: KDXQAKKNVBFUJK-QLDMJHMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1436.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCCCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: KDXQAKKNVBFUJK-PGANAHDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1436.69
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: KWECDLRNPWIXNI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.28, ALogP 2.29, HBA 5, HBD 3, PSA 112.41, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: NIEBTAYVZGLSHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 2.89, HBA 4, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: KIFWIALMBKLQDD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.35, ALogP 4.04, HBA 4, HBD 3, PSA 99.52, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: RTCKZHLVNQLLSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 260.25, ALogP 1.34, HBA 4, HBD 2, PSA 90.73, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: GGAWATMQDBKIAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.34, ALogP 2.7, HBA 4, HBD 3, PSA 99.52, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)cc1
InChIKey: QIKHZTDQRWTDBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP 2.9, HBA 5, HBD 3, PSA 108.75, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)c1
InChIKey: KODBQNJBLYLCNQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP 2.9, HBA 5, HBD 3, PSA 108.75, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)c1
InChIKey: AAGPDTYXIBMFRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 3.2, HBA 4, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: QXFOWWOUEVOISF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 3.2, HBA 4, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)cc1
InChIKey: RIGXMSKKPREOKE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 3.2, HBA 4, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: BGJXVRLVBAVKHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.28, ALogP 3.03, HBA 4, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: VXRHESIIIAERPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.28, ALogP 3.03, HBA 4, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)cc1
InChIKey: SXEHJATXSTUNNA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.36, ALogP 2.96, HBA 5, HBD 3, PSA 102.76, QED 0.67
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: TVDCFKBHQOTKPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.29, ALogP 3.79, HBA 5, HBD 3, PSA 108.75, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: JNFGYRGYAUMXIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 2.57, HBA 4, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: RKWHBQTUWVMODN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.32, ALogP 2.77, HBA 5, HBD 4, PSA 128.2, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)nc1
InChIKey: QJIATLPYSWLBDD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.31, ALogP 2.59, HBA 5, HBD 3, PSA 112.41, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: DDWKDMPRLULLKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 375.38, ALogP 3.09, HBA 4, HBD 4, PSA 115.31, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: PCFYPROHAZLTDW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 288.3, ALogP 2.12, HBA 4, HBD 2, PSA 90.73, QED 0.9
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(C(=O)O)ccc(O)c2n1
InChIKey: AMIGHZYVIMMFQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 359.38, ALogP 1.09, HBA 6, HBD 3, PSA 111.99, QED 0.66
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)CC1
InChIKey: ZBSRPBAAJNLOAH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.33, ALogP 1.03, HBA 5, HBD 2, PSA 93.97, QED 0.86
Compound (SMILES): O=C(O)c1ccc(O)c2nc(C(=O)N3CCOCC3)ccc12
InChIKey: JGHYGVUEJGFURT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 302.29, ALogP 1.11, HBA 5, HBD 2, PSA 99.96, QED 0.86
Compound (SMILES): CN1CCC(C(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)CC1
InChIKey: AHUVJPLIGBEYNK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human JMJD2A using biotinylated histone H3 as substrate by AlphaScreen assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.34, ALogP 2.16, HBA 5, HBD 2, PSA 90.73, QED 0.84
Compound (SMILES): Cc1cc(S(=O)(=O)N(C)[C@H](C)C(=O)NO)ccc1F
InChIKey: WVQNSSTZICUBDI-MRVPVSSYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 290.32, ALogP 0.65, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2cc(F)cc(F)c2)[C@H](C)C(=O)NO)ccc1F
InChIKey: QFBBHTFEDXRFGX-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.39, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: NPTDZNRCRKQINN-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.4, ALogP 2.36, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NO)ccc1F
InChIKey: OYUGKKOFWDMSHS-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 384.4, ALogP 2.36, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2c(F)cccc2F)[C@H](C)C(=O)NO)ccc1F
InChIKey: PLMOLDIQTTUUSE-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.39, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCOCc2ccccc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: RGFHHFZJCVRFDR-OAHLLOKOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.47, ALogP 2.24, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(CNC(=O)OC(C)(C)C)cc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: HWEWMVPWRLFFHY-MRXNPFEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 495.57, ALogP 3.24, HBA 6, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: LIOQOJPTHHLYDN-QGZVFWFLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.6, ALogP 3.29, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCCCCCC(=O)OC(C)(C)C)[C@H](C)C(=O)NO)ccc1F
InChIKey: IQSNFHNSVGCRLU-QGZVFWFLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 474.6, ALogP 3.7, HBA 6, HBD 2, PSA 113.01, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)N(C(C)C)[C@H](C)C(=O)NO)ccc1F
InChIKey: ZCAALAPBVVTEQD-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.37, ALogP 1.43, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(N)cc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: YYFYGHZQHNQWLC-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 381.43, ALogP 1.8, HBA 5, HBD 3, PSA 112.73, QED 0.4
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2cccc(CN)c2)[C@H](C)C(=O)NO)ccc1F.Cl
InChIKey: CPYWSWQPPKXCCI-BTQNPOSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.46, ALogP 1.68, HBA 5, HBD 3, PSA 112.73, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(CCN)cc2)[C@H](C)C(=O)NO)ccc1F.Cl
InChIKey: OLTCLZXRXWHNIE-PFEQFJNWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.48, ALogP 1.72, HBA 5, HBD 3, PSA 112.73, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCCCCN)[C@H](C)C(=O)NO)ccc1F.Cl
InChIKey: SXUMWYXTEPKUSO-BTQNPOSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.47, ALogP 1.54, HBA 5, HBD 3, PSA 112.73, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCCCN)[C@H](C)C(=O)NO)ccc1F.O=C(O)C(F)(F)F
InChIKey: ACRUJKUSBGZICI-UTONKHPSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.44, ALogP 1.15, HBA 5, HBD 3, PSA 112.73, QED 0.35