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(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 D168Y 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 = 0.38 nM (pChEMBL 9.420000076293945)
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 D168Y 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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 889.13, ALogP 5.3, HBA 11, HBD 3, PSA 185.57, QED 0.28
Compound (SMILES): COC(=O)Cc1ccc(O)c(O)c1
InChIKey: UGFILLIGHGZLHE-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate after 10 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 182.18, ALogP 0.81, HBA 4, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): O=c1ccc2nccc3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4n1c23
InChIKey: MWPUPIWCFYQPEG-LWUBGYQZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Activation of GSK-3beta in HEK293 cells assessed as suppression of TCF/beta-catenin transcriptional activity after 24 hrs by SuperTOPFlash reporter gene assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 398.37, ALogP -0.38, HBA 9, HBD 4, PSA 133.75, QED 0.37
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 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): Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
InChIKey: WIXBBMPTIJGHCZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Non-competitive inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 276.79, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): Cc1cccnc1NC(=S)Nc1cccc(Cl)c1
InChIKey: WFVYFZVWNUPGOE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.78, ALogP 3.85, HBA 2, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): Fc1ccc(NC(=S)Nc2ccccc2)c(F)c1
InChIKey: IECYSSMVQNMTHW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 264.3, ALogP 3.77, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): S=C(Nc1ccccc1)Nc1cccnc1
InChIKey: WEBCASPSGDNATE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Competitive inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 229.31, ALogP 2.89, HBA 2, HBD 2, PSA 36.95, QED 0.78
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccncc1
InChIKey: YEWCOTXRBVKDHB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 43930 nM (pChEMBL 4.360000133514404)
Descriptors: MW 229.31, ALogP 2.89, HBA 2, HBD 2, PSA 36.95, QED 0.78
Compound (SMILES): Cc1cccnc1NC(=S)Nc1ccccc1
InChIKey: KHEJUDWLDAHDQQ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.34, ALogP 3.2, HBA 2, HBD 2, PSA 36.95, QED 0.79
Compound (SMILES): S=C(Nc1ccccc1)Nc1ncc(Cl)cc1Cl
InChIKey: GRMUEZZJCAAVPG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 37030 nM (pChEMBL 4.429999828338623)
Descriptors: MW 298.2, ALogP 4.2, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): Cc1nc(NC(=S)Nc2ccccc2)ccc1Br
InChIKey: BQUQAZOKMPAFKV-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 322.23, ALogP 3.96, HBA 2, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1
InChIKey: DDMUCNBBNKTNCX-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 18070 nM (pChEMBL 4.739999771118164)
Descriptors: MW 297.21, ALogP 4.8, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccccc1Cl
InChIKey: IBLSIWCVWWTLGT-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.21, ALogP 4.8, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1cccc(Cl)c1
InChIKey: GRYROFYHQBVWKJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 297.21, ALogP 4.8, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): COc1ccccc1NC(=S)Nc1cccc(Cl)c1
InChIKey: ZDJXIKDBZWYIFZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 20060 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.79, ALogP 4.16, HBA 2, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): COc1cccc(NC(=S)Nc2cccc(Cl)c2)c1
InChIKey: JFDPDVSJDVQOFC-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 24460 nM (pChEMBL 4.610000133514404)
Descriptors: MW 292.79, ALogP 4.16, HBA 2, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): COc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
InChIKey: NRPZGLKEDFMGDF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 29560 nM (pChEMBL 4.53000020980835)
Descriptors: MW 292.79, ALogP 4.16, HBA 2, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): Cc1ccc(NC(=S)Nc2cccc(Cl)c2)c(C)c1
InChIKey: WAAKXGDBPPDZNM-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 290.82, ALogP 4.77, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): Cc1cccc(C)c1NC(=S)Nc1cccc(Cl)c1
InChIKey: XMQRSIOABPKHJN-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 290.82, ALogP 4.77, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): Cc1ccc(C)c(NC(=S)Nc2cccc(Cl)c2)c1
InChIKey: XHTDRWXFACLUDB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 19290 nM (pChEMBL 4.710000038146973)
Descriptors: MW 290.82, ALogP 4.77, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1c(Cl)cccc1Cl
InChIKey: FCEHFRSVGKBPTG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 40960 nM (pChEMBL 4.389999866485596)
Descriptors: MW 331.65, ALogP 5.46, HBA 1, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1Cl
InChIKey: MQASZPPBOPDULZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 331.65, ALogP 5.46, HBA 1, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)cc1Cl
InChIKey: XDYSRHRWUIPLOM-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 331.65, ALogP 5.46, HBA 1, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: IJBUPJRCSDUQAR-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Competitive inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 331.65, ALogP 5.46, HBA 1, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): Cc1ccc(Cl)cc1NC(=S)Nc1cccc(Cl)c1
InChIKey: YCLXIEZQESAKDJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 18480 nM (pChEMBL 4.730000019073486)
Descriptors: MW 311.24, ALogP 5.11, HBA 1, HBD 2, PSA 24.06, QED 0.75
Compound (SMILES): Fc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1F
InChIKey: BBKNKFCLJAUUQL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 298.74, ALogP 4.43, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=S)Nc1cccc(Cl)c1
InChIKey: WLZIWLNNHWNRAW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 276.79, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): Cc1cccc(NC(=S)Nc2cccc(Cl)c2)c1
InChIKey: WVWXOKAUCLDRJM-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.79, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: WBBLTYZSPRMLOP-QHHXVQFASA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Binding affinity to STAT1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 602.81, ALogP 9.06, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@@H](C)CO)C(=O)C=C12
InChIKey: BGVIFZCMSUQDTG-HOFJSUAUSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) using HOCl/taurine as substrate assessed as inhibition of taurine chloramine production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.62, ALogP 3.58, HBA 6, HBD 3, PSA 104.06, QED 0.44
Compound (SMILES): CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@H](C)CO)C(=O)C=C12
InChIKey: BGVIFZCMSUQDTG-JODPSNPRSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) using HOCl/taurine as substrate assessed as inhibition of taurine chloramine production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.62, ALogP 3.58, HBA 6, HBD 3, PSA 104.06, QED 0.44
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: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 expressed in CHO cells assessed as inhibition of 10 uM THC-mediated beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of LPI-mediated beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: IC50 > 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: 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 = 1895.6 nM (pChEMBL 5.71999979019165)
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: 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 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: 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 = 1598.6 nM (pChEMBL 5.800000190734863)
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: 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 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: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum homogenate after 60 mins by liquid scintillation counting
Measurement: Ki = 699.1 nM (pChEMBL 6.159999847412109)
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: 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 = 1056 nM (pChEMBL 5.980000019073486)
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: 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 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: 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 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: 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 = 522.1 nM (pChEMBL 6.28000020980835)
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: 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 = 1886.4 nM (pChEMBL 5.71999979019165)
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: 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 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: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum homogenate after 60 mins by liquid scintillation counting
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
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: 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 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: 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 = 569.5 nM (pChEMBL 6.25)
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: 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 = 159.2 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: 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 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: 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 = 756.6 nM (pChEMBL 6.119999885559082)
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(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Assay: Competitive binding test for receptors: 20 μl of each of the test compounds and 20 μl of the radioactive ligand together with 160 μl of the receptor proteins were added into the reaction tubes, and the final concentrations of the test compound and the positive drug were all 10 μmol/L. After 50 min of incubation in 30° C. water bath, the tubes were immediately moved to ice bath to terminate the reactions. GF/C glass fiber filter papers were used for rapid sucking filtration on a Millipore cell sample collector, elution buffer (50 mM Tris-HCl, PH 7.4) was applied for 3 ml×3 times, and microwave was applied for 4-5 min for drying. The filter papers were moved into 0.5 ml centrifuge tubes, and 500 μl of lipid-soluble scintillation solution was added. The tubes were allowed to stand still for over 30 min in dark, and the intensities of radioactivity were measured by a counter.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
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: 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 = 698.2 nM (pChEMBL 6.159999847412109)
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: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum homogenate after 60 mins by liquid scintillation counting
Measurement: Ki = 1825.3 nM (pChEMBL 5.739999771118164)
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: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum homogenate after 60 mins by liquid scintillation counting
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
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: 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 = 145.9 nM (pChEMBL 6.840000152587891)
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: 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 = 623.8 nM (pChEMBL 6.210000038146973)
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: 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 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: 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 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: 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 418.54, ALogP 4.26, HBA 5, HBD 0, PSA 45.92, QED 0.42
Compound (SMILES): C=CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: WMMKRRHSYGLRHN-MAZCIEHSSA-N
Target: Seed linoleate 9S-lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: P24095
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.5, ALogP 7.32, HBA 0, HBD 0, PSA 0, QED 0.23
Compound (SMILES): C=CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIKey: FDYJPTFUAQLZOU-DYXXURTGSA-N
Target: Seed linoleate 9S-lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: P24095
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.49, ALogP 7.09, HBA 0, HBD 0, PSA 0, QED 0.25
Compound (SMILES): CN(C)c1ccc(C2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: UPTDWPPEPOMIMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by Ellman method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.48, ALogP 4.6, HBA 5, HBD 2, PSA 71.61, QED 0.53
Compound (SMILES): COc1cc(C2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC
InChIKey: RNFJBEHYBLYYQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Noncompetitive inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by Dixon plot analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 434.49, ALogP 4.56, HBA 7, HBD 2, PSA 96.06, QED 0.49
Compound (SMILES): Cc1ccc(C2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: FNEQXOFFAYFDIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by Ellman method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.44, ALogP 4.84, HBA 4, HBD 2, PSA 68.37, QED 0.51
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: BGRIEJOGMWBZBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by Ellman method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.44, ALogP 4.54, HBA 5, HBD 2, PSA 77.6, QED 0.54
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Br)cc1)c1ccc(O)cc1O3)CCCC2
InChIKey: XDSLJKLJFYBVGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by Ellman method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.31, ALogP 5.3, HBA 4, HBD 2, PSA 68.37, QED 0.44
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)c1ccc(O)cc1O3)CCCC2
InChIKey: IRGHBZVIUGAUPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by Ellman method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 344.41, ALogP 4.53, HBA 4, HBD 2, PSA 68.37, QED 0.53
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(F)cc1)c1ccc(O)cc1O3)CCCC2
InChIKey: VCRJSIMUGXIVMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by Ellman method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 362.4, ALogP 4.67, HBA 4, HBD 2, PSA 68.37, QED 0.52
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCOCC3)n2)c1
InChIKey: HRSSHYIDTWHWST-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 429.26, ALogP 3.45, HBA 7, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1CCCCC1
InChIKey: ZQXFUHOJQBFRQE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.95, ALogP 3.54, HBA 3, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1CCCCCC1
InChIKey: RKIYIDPWGBANQA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.97, ALogP 3.93, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XMBZNEJEGQVVAS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.02, ALogP 4.18, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: SDMQFEDKMSBZEA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 439.02, ALogP 4.04, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: UNNBPRPBPZDZLA-DGGGUHOJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.02, ALogP 3.15, HBA 4, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: OQNBRAPNPVTKFV-LQBDUSRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.03, ALogP 3.49, HBA 4, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@@](C(N)=O)(C3)C2
InChIKey: JEMYWOKXSQSBLH-GLKUQEKESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.05, ALogP 2.89, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: JEMYWOKXSQSBLH-LQBDUSRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.05, ALogP 2.89, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: SMINQQLTXMEOEU-MIQLICHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.11, ALogP 3.2, HBA 5, HBD 2, PSA 109.41, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N[C@@H](C)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: TUHIBRVVRLEHKK-KLQNBHERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.99, ALogP 3.65, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N[C@H](C)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: TUHIBRVVRLEHKK-BFNKHLQJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.99, ALogP 3.65, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1ccc2c(N)ncnn12
InChIKey: GGKHUQNPPFVKTI-DXLKZPDWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase using sshRNA template preincubated for 5 mins followed by compound addition and measured after 90 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 305.29, ALogP -1.47, HBA 9, HBD 4, PSA 149.92, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: WZNOZPSOUUCVKT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.01, ALogP 3.79, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1F
InChIKey: VYIUDIHCXDTGAE-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.01, ALogP 2.72, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: IRHKQJRBRIKOTP-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.46, ALogP 3.24, HBA 4, HBD 3, PSA 118.36, QED 0.53
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VWTWXGSICXGNPH-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(F)c1F
InChIKey: SPQKFENJXZRGIN-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: DASGBTSAQAZBRC-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1c(F)cccc1F
InChIKey: FXACOQMPDLIHTI-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: JYKQBZDWGIURLW-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIKey: PLNOECTVIUPNEM-ZEJPDYNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.54, ALogP 2.35, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: QQUPERGZEZPXTI-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.02, ALogP 2.58, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1ccccc1F
InChIKey: ZZLXLCWNVKPPBD-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.56, ALogP 2.07, HBA 4, HBD 3, PSA 118.36, QED 0.59