lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: FLKZVXPHHVWBHT-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 957.13, ALogP 6.23, HBA 11, HBD 3, PSA 185.57, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCF)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DFWKWHMBSYPUBX-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 921.15, ALogP 5.64, HBA 11, HBD 3, PSA 185.57, QED 0.24
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: RAXDAUAQGPMNGN-HEHSXRTMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 876.09, ALogP 5.38, HBA 11, HBD 3, PSA 191.56, QED 0.27
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: WMCGMZIYWBASPZ-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 903.16, ALogP 5.73, HBA 11, HBD 4, PSA 194.36, QED 0.14
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: CACPLCPGCAXTSF-UTEJEFIYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 939.14, ALogP 5.98, HBA 11, HBD 4, PSA 194.36, QED 0.14
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LDQLVMJOLFWNSH-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 907.12, ALogP 5.25, HBA 11, HBD 3, PSA 185.57, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: ZXNOXPQYTKIPIH-GCFYMPQISA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 925.11, ALogP 5.54, HBA 11, HBD 3, PSA 185.57, QED 0.18
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: PLXZPANQGYHHNJ-ZJYDXQDKSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 919.15, ALogP 4.92, HBA 12, HBD 3, PSA 194.8, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DGBKIENLAAGAIB-GMEWQFOQSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 932.2, ALogP 4.84, HBA 12, HBD 3, PSA 188.81, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: BQXGLEULMMMZCS-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 889.13, ALogP 5.3, HBA 11, HBD 3, PSA 185.57, QED 0.28
Compound (SMILES): CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1
InChIKey: OBULGMCFXOTNNK-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 4.28, HBA 7, HBD 1, PSA 113.56, QED 0.38
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: RLMHLVYKLURACD-CHRYWTOVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 567.77, ALogP 4.75, HBA 6, HBD 5, PSA 115.17, QED 0.25
Compound (SMILES): COC(C)(C)/C=C/C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: TXDUYXUPRRYHRW-MYFCUFBASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.65, ALogP 6.55, HBA 2, HBD 2, PSA 45.25, QED 0.54
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2c2c1CCC2
InChIKey: QZQRIGWYXBUFCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.43, ALogP 5.57, HBA 5, HBD 0, PSA 45.92, QED 0.32
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c2c1CCC2
InChIKey: ZSGILMZTUPSIMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.53, ALogP 4.4, HBA 5, HBD 0, PSA 45.92, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCC5)CC2)c1C
InChIKey: PKHOTCSAGOWXKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.59, ALogP 4.88, HBA 5, HBD 0, PSA 45.92, QED 0.38
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c2c1CCC2
InChIKey: FZTYANZMZQPQFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 486.53, ALogP 5.28, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: ZOEBHIRPMYPPES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 448.56, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCC5)CC2)c1
InChIKey: NMQKRYPGVXDPAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 448.56, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCC5)CC2)cc1
InChIKey: RSKSIJANDNDTDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1235.6 nM (pChEMBL 5.909999847412109)
Descriptors: MW 448.56, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4ccccn4)CC3)ccc2c2c1CCC2
InChIKey: HRSLETLKOLSZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1259.6 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.53, ALogP 3.66, HBA 6, HBD 0, PSA 58.81, QED 0.43
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4nsc5ccccc45)CC3)ccc2c2c1CCC2
InChIKey: VOWFVFMTAXQBOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 968.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.61, ALogP 4.87, HBA 7, HBD 0, PSA 58.81, QED 0.28
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4nc5ccccc5o4)CC3)ccc2c2c1CCC2
InChIKey: NYINJNOBWMFKOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.56, ALogP 5.46, HBA 6, HBD 0, PSA 68.71, QED 0.27
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4nc5ccccc5s4)CC3)ccc2c2c1CCC2
InChIKey: YPIWQEMZFVLSTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1596.3 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.63, ALogP 5.93, HBA 6, HBD 0, PSA 55.57, QED 0.25
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ONMWMTXOTQHHNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 476.55, ALogP 5.6, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: AXPPNSATKDSNOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 639.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 434.54, ALogP 3.88, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2C)CCC4)CC1
InChIKey: ZVPMUVBZNJUIPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 349.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 462.59, ALogP 4.58, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2Cl)CCC4)CC1
InChIKey: XBFCRQWMGGWLSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 156.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.01, ALogP 4.92, HBA 6, HBD 0, PSA 55.15, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2cc3oc(=O)c4c(c3cc2Cl)CCC4)CC1
InChIKey: KRYXISNTLLSZEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.01, ALogP 4.92, HBA 6, HBD 0, PSA 55.15, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1
InChIKey: GZPVISPQPKDZAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1124.2 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.59, ALogP 4.66, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: IYWYFYIMWVPDMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum homogenate after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.52, ALogP 5.21, HBA 6, HBD 0, PSA 68.71, QED 0.29
Compound (SMILES): O=c1oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: PNLVYHWJSAGVDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1052.3 nM (pChEMBL 5.980000019073486)
Descriptors: MW 490.58, ALogP 5.99, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): Cc1c(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: MOCKMRLKGXHIFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 490.58, ALogP 5.91, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): O=c1oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ZPSMXADKWDNPGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.99, ALogP 6.25, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)cc2c2c1CCC2
InChIKey: SNVSEFAOXLDCIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 510.99, ALogP 6.25, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCCC2
InChIKey: SHKIUTINPDAYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 5.99, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2ccccc12
InChIKey: RJJWSQYVDLSJAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.54, ALogP 6.27, HBA 6, HBD 0, PSA 68.71, QED 0.15
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2ccccc12
InChIKey: ZZJABWDAKJDMEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.52, ALogP 5.88, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4ccccc4)CC3)ccc2c2c1CCC2
InChIKey: BTQSSFJHNIINST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 418.54, ALogP 4.26, HBA 5, HBD 0, PSA 45.92, QED 0.42
Compound (SMILES): COc1cc(C2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC
InChIKey: RNFJBEHYBLYYQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 434.49, ALogP 4.56, HBA 7, HBD 2, PSA 96.06, QED 0.49
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCOCC3)n2)c1
InChIKey: HRSSHYIDTWHWST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.52, ALogP 2.15, HBA 9, HBD 3, PSA 135.36, QED 0.53
Compound (SMILES): Nc1nc(N)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OFNKDAXHWKEIEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 281.3, ALogP -0.57, HBA 8, HBD 4, PSA 162.9, QED 0.58
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(NC(C)(C)C)n1
InChIKey: UDCQLEBCQGHERP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.52, ALogP 2.68, HBA 8, HBD 4, PSA 134.92, QED 0.61
Compound (SMILES): CN(CCO)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCO)n1
InChIKey: BVBTVNPNAGVPBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.46, ALogP -0.88, HBA 10, HBD 4, PSA 157.8, QED 0.42
Compound (SMILES): NCCCNc1nc(NCCCN)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HJIJLILNIAUPQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.49, ALogP -0.22, HBA 10, HBD 6, PSA 186.96, QED 0.28
Compound (SMILES): Nc1cccnc1Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FOQMMQGYNDRZCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 264.31, ALogP 1.05, HBA 5, HBD 3, PSA 111.1, QED 0.77
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIKey: VJCAKQCWQIXXDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 280.31, ALogP 0.03, HBA 7, HBD 4, PSA 150.01, QED 0.62
Compound (SMILES): COc1ccc(Nc2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: CCOUVDYQQUMJSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 280.31, ALogP 0.88, HBA 6, HBD 2, PSA 107.2, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIKey: VGEOKMJZNOMHTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.83, ALogP 2.66, HBA 7, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): Cc1cccc(Nc2nc(Cl)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: VBOVAJFRUPXPBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 390.86, ALogP 2.97, HBA 7, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CN(CCO)c1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QGLYZVPVNSVRDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 358.81, ALogP 0.34, HBA 8, HBD 3, PSA 134.33, QED 0.67
Compound (SMILES): NCCCNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: XUGKABKKOCZJFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 357.83, ALogP 0.68, HBA 8, HBD 4, PSA 148.91, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIKey: KUYCBWOAHOSSKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.26, ALogP 3.45, HBA 7, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): Cn1c(-c2c[nH]nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: JGMBDYVHJQPCAG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.33, ALogP 3.07, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cn1c(-c2cn(CCO)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: SCFAXAIGJNYTQW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.38, ALogP 2.54, HBA 7, HBD 1, PSA 81.65, QED 0.59
Compound (SMILES): CCOP(=O)(CCn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)n2C)nn1)OCC
InChIKey: GXZIHMSRYZODGT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 484.47, ALogP 4.81, HBA 9, HBD 0, PSA 96.95, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1)c1ccccc1
InChIKey: VIZCCOPDAKHRKH-HNNXBMFYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.47, ALogP 4.75, HBA 7, HBD 2, PSA 94.02, QED 0.42
Compound (SMILES): Cn1c(-c2cn(-c3cccc(C(=O)O)c3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: AWDXPJVBIPFUMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): Cn1c(-c2cn(CCP(=O)([O-])[O-])nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1.[Na+].[Na+]
InChIKey: KTAAEGBHFHOMIG-UHFFFAOYSA-L
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.36, ALogP 2.72, HBA 7, HBD 2, PSA 118.95, QED 0.45
Compound (SMILES): Cl.Cn1c(-c2cn([C@H]3CCNC[C@@H]3F)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: HCPVVGFCXFZSCV-QQTWVUFVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.46, ALogP 3.42, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): Cn1c(-c2cn(-c3ccc(C(=O)O)cc3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: PSOABNHNKXPGIE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12
InChIKey: GWVIOFUJTJGECV-ZWKOTPCHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12
InChIKey: GWVIOFUJTJGECV-MSOLQXFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(F)c(F)c1
InChIKey: AJFFUJDQJHFBRB-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 429.78, ALogP 5.24, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: GDSKPIAEYNJODX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured by LC-MS/MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 554.38
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1
InChIKey: WXXOCGISBCTWPW-UHFFFAOYSA-N
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: SBONEZDXYPUBMG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 498.67, ALogP 3.14, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: IEQWLCPCYRLINB-UHFFFAOYSA-L
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of acetylcholinesterase in rat brain homogenate after 15 mins by Ellman assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 512.7, ALogP 3.53, HBA 5, HBD 0, PSA 68.2, QED 0.17
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: OHRQLLDJJMTURM-UHFFFAOYSA-L
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of acetylcholinesterase in rat brain homogenate after 15 mins by Ellman assay
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 526.72, ALogP 3.92, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3ccccc3C2=O)CC1.[Br-].[Br-]
InChIKey: VSVJLOGYLZVLIF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 510.68, ALogP 3.28, HBA 5, HBD 0, PSA 68.2, QED 0.21
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: YQULAJNZLPNTOC-UHFFFAOYSA-L
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of acetylcholinesterase in rat brain homogenate after 15 mins by Ellman assay
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 548.73, ALogP 4.29, HBA 5, HBD 0, PSA 68.2, QED 0.16
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: SUCBAFTXAJADPO-UHFFFAOYSA-L
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of acetylcholinesterase in rat brain homogenate after 15 mins by Ellman assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 562.76, ALogP 4.68, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: JUXPEUQOIOVJGS-UHFFFAOYSA-L
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of acetylcholinesterase in rat brain homogenate after 15 mins by Ellman assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 576.78, ALogP 5.07, HBA 5, HBD 0, PSA 68.2, QED 0.13
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1.[Br-].[Br-]
InChIKey: KVUWPZMKOMGJMN-UHFFFAOYSA-L
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of acetylcholinesterase in rat brain homogenate after 15 mins by Ellman assay
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 560.74, ALogP 4.44, HBA 5, HBD 0, PSA 68.2, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]23CCO3)c(=O)[nH]1
InChIKey: PUKAMKAIIRXNEI-PNHWDRBUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA polymerase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.18, ALogP -1.7, HBA 12, HBD 6, PSA 253.37, QED 0.21
Compound (SMILES): Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1
InChIKey: VCYDWWJWQPVMIA-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.46, ALogP 4.17, HBA 7, HBD 1, PSA 113.56, QED 0.39
Compound (SMILES): OC[C@H]1O[C@H](OC(COc2cccc3ccccc23)COc2cccc3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: DHDUJZRDNNTZBZ-PNHLWVRCSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.55, ALogP 2.64, HBA 8, HBD 4, PSA 117.84, QED 0.27
Compound (SMILES): COc1ccc2ccc(OCC(COc3ccc4ccc(OC)cc4c3)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2c1
InChIKey: OSBOVHRDSFREOH-YOGXEWEVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 566.6, ALogP 2.65, HBA 10, HBD 4, PSA 136.3, QED 0.21
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: VDABXKVHAPGDRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 343.39, ALogP 0.57, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: JNNRPCIJBHGVIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 371.44, ALogP 1.35, HBA 7, HBD 1, PSA 85.15, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCC4CCNCC4)cc3)nc2n(C)c1=O
InChIKey: ZHRIQRKXGCFORG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 383.45, ALogP 1.4, HBA 7, HBD 2, PSA 93.94, QED 0.69
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2n(C)c1=O
InChIKey: QQERHYWYFSZMNG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 385.42, ALogP 0.34, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2n(C)c1=O
InChIKey: GYXMFVFGWSOGMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 369.43, ALogP 1.1, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCCl)cc3)nc2n(C)c1=O
InChIKey: NBCQZHKADYYRMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 348.79, ALogP 1.64, HBA 6, HBD 1, PSA 81.91, QED 0.56
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC4CCCC4)cc3)nc2n(C)c1=O
InChIKey: KSHWOQGMYQMWSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 340.38, ALogP 1.95, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O
InChIKey: DZIHDYAPFJXGGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.41, ALogP 1.29, HBA 8, HBD 1, PSA 99.73, QED 0.51
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCN4CCN(Cc5ccccc5Cl)CC4)cc3)nc2n(C)c1=O
InChIKey: ACDUFNNGCHAONI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 523.04, ALogP 2.87, HBA 8, HBD 1, PSA 88.39, QED 0.36
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCCl)cc3)nc2n(C)c1=O
InChIKey: HODQAQNPTXQBAB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 362.82, ALogP 1.56, HBA 6, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCN4CCOCC4)cc3)nc2n(C)c1=O
InChIKey: QQSAYTSIIIDHAS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 0.65, HBA 8, HBD 1, PSA 94.38, QED 0.57
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O
InChIKey: NPCCNYZXDGBVJL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 394.44, ALogP 1.22, HBA 8, HBD 1, PSA 99.73, QED 0.48
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCN4CCC5(CC4)OCCO5)cc3)nc2n(C)c1=O
InChIKey: WHJCTOCJGOSTSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 469.54, ALogP 1.16, HBA 9, HBD 1, PSA 103.61, QED 0.52
Compound (SMILES): C[Si]1(C)CC[Si](C)(C)c2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: BAEMXHOCCYKDPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human RORalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: GMIYPLWLUQQOSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human RORalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.44, ALogP 5.29, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOBXFHOGOUIEGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.49, ALogP 0.89, HBA 7, HBD 3, PSA 153.93, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIKey: SAWSHORGPDYRIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.45, ALogP 1.95, HBA 7, HBD 1, PSA 103.23, QED 0.76
Compound (SMILES): Cc1ccc(C2=Nn3c(nnc3-c3ccc(S(N)(=O)=O)cc3)SC2)cc1
InChIKey: CJYRWDLBYJRULF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 385.47, ALogP 2.26, HBA 7, HBD 1, PSA 103.23, QED 0.74
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(S(N)(=O)=O)cc3)SC2)cc1
InChIKey: FMJACHMXQIMJIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 401.47, ALogP 1.96, HBA 8, HBD 1, PSA 112.46, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(F)cc2)CS3)cc1
InChIKey: HRZLDPJTPDBJEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 389.44, ALogP 2.09, HBA 7, HBD 1, PSA 103.23, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIKey: RTYDATAEPUGZKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 405.89, ALogP 2.6, HBA 7, HBD 1, PSA 103.23, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1
InChIKey: YTCSFDOWBQOSJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 450.34, ALogP 2.71, HBA 7, HBD 1, PSA 103.23, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc([N+](=O)[O-])cc2)CS3)cc1
InChIKey: QENORYOIJXQFHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 416.44, ALogP 1.86, HBA 9, HBD 1, PSA 146.37, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccccc4)nn23)cc1
InChIKey: IKEZPRQGHTVWCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 357.42, ALogP 2.17, HBA 7, HBD 1, PSA 103.24, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccc(S(N)(=O)=O)cc4)nnc3s2)cc1
InChIKey: SRFKWGNAWXLAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 371.45, ALogP 2.48, HBA 7, HBD 1, PSA 103.24, QED 0.6
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccc(S(N)(=O)=O)cc4)nnc3s2)cc1
InChIKey: SRYUHNRSWIZABG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 6585 nM (pChEMBL 5.179999828338623)
Descriptors: MW 387.45, ALogP 2.18, HBA 8, HBD 1, PSA 112.47, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(F)cc4)nn23)cc1
InChIKey: YGPZEHFZOXHSQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 375.41, ALogP 2.31, HBA 7, HBD 1, PSA 103.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: ZGOJGPOZFPRXHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.87, ALogP 2.82, HBA 7, HBD 1, PSA 103.24, QED 0.58