lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(C)c1
InChIKey: ZFJZAIOQBYYXHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: IWWBRNDEGOVCTK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.39, ALogP 2.73, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(C(F)(F)F)c1
InChIKey: YYDZTNXQOFTJJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.32, ALogP 2.22, HBA 8, HBD 3, PSA 124.86, QED 0.64
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2n1
InChIKey: BDWNMSMMYMMCBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.32, ALogP 2.22, HBA 8, HBD 3, PSA 124.86, QED 0.64
Compound (SMILES): O=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCO)c2cc3ccccc3cc21.[Cl-]
InChIKey: QUJVBTDPUDQNST-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.6, ALogP 5.42, HBA 3, HBD 1, PSA 32.28, QED 0.42
Compound (SMILES): CCN1/C(=C\C=C\c2n(CC)c3cc4ccccc4cc3[n+]2CC)C(C)(C)c2ccccc21.[Cl-]
InChIKey: WKCZBNDVTAVUPS-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 436.62, ALogP 6.84, HBA 2, HBD 0, PSA 12.05, QED 0.31
Compound (SMILES): c1ccc(C(=N/Nc2ccc(C3CCCCC3)cc2)/N=N/c2nnnn2-c2ccccc2)cc1
InChIKey: HLTNCPBTMVJHNA-KONHIXFUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 450.55, ALogP 6.27, HBA 7, HBD 1, PSA 92.71, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1
InChIKey: YZNKSVAHCQCAAW-VZVRTFJXSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.51, ALogP 5.52, HBA 7, HBD 1, PSA 92.71, QED 0.2
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1F
InChIKey: XTOLERVEHAIVDS-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 501.55, ALogP 4.38, HBA 6, HBD 1, PSA 65.26, QED 0.5
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C1CCCCCC1
InChIKey: BDYGMDMPZALDDI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 273.4, ALogP 2.19, HBA 3, HBD 2, PSA 57.61, QED 0.6
Compound (SMILES): NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: WOCXQMCIOTUMJV-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 252.19, ALogP 0.42, HBA 6, HBD 1, PSA 132.38, QED 0.47
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1F
InChIKey: QEHGOBQYTLEROX-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.54, ALogP 4.03, HBA 7, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)ccc3Cl)coc2n1
InChIKey: OZYVFDXJXOPCJM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 324.17, ALogP 3.31, HBA 6, HBD 3, PSA 102.99, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccsc2)CC1
InChIKey: JLAYOYXJZSDZKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 345.47, ALogP 2.31, HBA 5, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): O=C(O)C1Cc2sccc2CN1C(=O)CCS
InChIKey: RAIQRUJVVMJSAK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 271.36, ALogP 1.41, HBA 4, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): O=C(CCS)NC(C(=O)O)c1ccccc1
InChIKey: VVKYYNVGTZKJNB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 239.3, ALogP 1.25, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): Cc1cccc(C)c1Nc1ccccc1C(=O)O
InChIKey: ZKYWDEUSHBRHBI-UHFFFAOYSA-N
Target: Chloride channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51788
Assay: Binding Assay: CLC-2 activity using cell-free assays, e.g., binding assays; with purified enzymes.
Measurement: IC50 = 23450 nM (pChEMBL 4.630000114440918)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccc3)c2=O)c1F
InChIKey: OGZRDFCFZJLDGT-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.56, ALogP 4.64, HBA 6, HBD 1, PSA 65.26, QED 0.35
Compound (SMILES): CS(=O)(=O)CCN(CCCl)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: NDIQWRQZDCCRCZ-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 394.79, ALogP 0.69, HBA 8, HBD 1, PSA 166.75, QED 0.36
Compound (SMILES): NC(=O)c1cc(N(CCBr)CCBr)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FBJANLZMSXIMSF-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.05, ALogP 2.2, HBA 6, HBD 1, PSA 132.61, QED 0.37
Compound (SMILES): O=C(O)C1CCc2ccccc2N1C(=O)CCS
InChIKey: YGYNTRGPFBSTAZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 265.33, ALogP 1.74, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): CC(CS)C(=O)N1c2ccccc2CCC1C(=O)O
InChIKey: AFQRQONIFUVVEI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 279.36, ALogP 1.98, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: LRANACXXEDNIGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 370.41, ALogP 2.14, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: RYDOGGFBCPAZMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 357.37, ALogP 1.22, HBA 10, HBD 3, PSA 143.32, QED 0.59
Compound (SMILES): CCC(CC)N[C@@H](C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: UXNZETLDJXINSZ-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 503.57, ALogP 4.63, HBA 6, HBD 1, PSA 65.26, QED 0.44
Compound (SMILES): CCC(C)c1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1
InChIKey: DDQCOXUFVDAQBK-UXTLJAIVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 424.51, ALogP 5.73, HBA 7, HBD 1, PSA 92.71, QED 0.18
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4ccccc4c3)coc2n1
InChIKey: YGXJSXPQWMYNEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.39, ALogP 3.83, HBA 6, HBD 2, PSA 90.96, QED 0.56
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3nccs3)c2=O)c1F
InChIKey: SHSXQSNMXRKMPX-OAHLLOKOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.57, ALogP 4.09, HBA 8, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): Nc1nc(N)c2c(CNc3ccccc3-c3ccccc3)coc2n1
InChIKey: PAKCUGXRBKIEAD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.38, ALogP 3.67, HBA 6, HBD 3, PSA 102.99, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CNc3ccccc3Oc3ccccc3)coc2n1
InChIKey: GXOWALMMPBQPIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 347.38, ALogP 3.79, HBA 7, HBD 3, PSA 112.22, QED 0.5
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)cnc2n1
InChIKey: LBAODZYBBOYEOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Cc1c(CN(C)c2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: RQBYJPVEDCXUAJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.45, ALogP 3.01, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): O=C1CN2CCc3cncn3Cc3ccc(CCCCC(F)(F)F)c(c3)Oc3ccc4cccc(c4c3)N1CC2
InChIKey: PHGAACKWQSAJHR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 548.61, ALogP 6.36, HBA 5, HBD 0, PSA 50.6, QED 0.28
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCCc3ccccn3)c2=O)c1
InChIKey: GBIGANWALGHZOR-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 520.58, ALogP 3.94, HBA 7, HBD 1, PSA 78.15, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCCc3ccccn3)c2=O)c1
InChIKey: GBIGANWALGHZOR-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.58, ALogP 3.94, HBA 7, HBD 1, PSA 78.15, QED 0.34
Compound (SMILES): C=CCN(C)C1(c2ccccc2)CCCCC1
InChIKey: OACOKDOAVXIOFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Compound was evaluated for the protection of butyrylcholinesterase against DFT in mice and expressed as Ki.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 229.37, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KEFCIQSZJXXOLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 228.27, ALogP 0.68, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): C=CCN(CC=C)C1(c2ccccc2)CCCCC1
InChIKey: IQJVRTNBIFKAHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Compound was evaluated for the protection of butyrylcholinesterase against DFT in mice and expressed as Ki
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.41, ALogP 4.52, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C=CCN(CC)C1(c2ccccc2)CCCCC1
InChIKey: WLXNXBJFLLQZLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Compound was evaluated for the protection of butyrylcholinesterase against DFT in mice and expressed as Ki
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 243.39, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C=CCNC1(c2ccccc2)CCCCC1
InChIKey: BLMUJVQXHXLMDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Compound was evaluated for the protection of butyrylcholinesterase against DFT in mice and expressed as Ki
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 215.34, ALogP 3.62, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type TTR (unknown origin) expressed in Escherichia coli BL21/DE3 by Circular dichroism spectroscopy
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: HRSHKKZSYXXUHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCCc1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1
InChIKey: AAEVOCNUKFAWOS-WYPLPRCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.49, ALogP 5.17, HBA 7, HBD 1, PSA 92.71, QED 0.2
Compound (SMILES): CCN1/C(=C\C=C2/CCC[n+]3c2n(CC)c2cc4ccccc4cc23)Sc2ccccc21.[I-]
InChIKey: NEYJHEHBZITSQI-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.62, ALogP 6.75, HBA 3, HBD 0, PSA 12.05, QED 0.33
Compound (SMILES): CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: OEWOVUKXJDRRPE-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 424.57, ALogP 5.24, HBA 4, HBD 0, PSA 37.83, QED 0.42
Compound (SMILES): CCN1/C(=C\C=C2CC[n+]3c2n(CC)c2cc4ccccc4cc23)Oc2ccccc21.[I-]
InChIKey: VLGYFUBXUHPURN-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.53, ALogP 5.65, HBA 3, HBD 0, PSA 21.28, QED 0.41
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(OC)c1
InChIKey: PHDFEMQQXCQWCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 327.35, ALogP 1.21, HBA 9, HBD 3, PSA 134.09, QED 0.63
Compound (SMILES): COc1cc2[nH]c(-c3ccccc3)c(C=O)c2cc1-c1cnco1
InChIKey: GEBHKLFQAVRTKT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.33, ALogP 4.31, HBA 4, HBD 1, PSA 68.12, QED 0.57
Compound (SMILES): COc1cc2[nH]c(Cc3ccccc3)cc2cc1-c1cnco1
InChIKey: HWRLJNBXLQMWKB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.35, ALogP 4.42, HBA 3, HBD 1, PSA 51.05, QED 0.61
Compound (SMILES): O=C(O)C1c2ccccc2CCN1C(=O)CCS
InChIKey: ARBBMPDGVLNWHA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 265.33, ALogP 1.52, HBA 3, HBD 2, PSA 57.61, QED 0.81
Compound (SMILES): O=C(O)C1Cc2c([nH]c3ccccc23)CN1C(=O)CCS
InChIKey: GCXZPZAQMOQPHW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 304.37, ALogP 1.83, HBA 3, HBD 3, PSA 73.4, QED 0.76
Compound (SMILES): NC(=O)c1cc(N(CCI)CCI)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: DPJZHIFJBGMBOA-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 534.05, ALogP 2.28, HBA 6, HBD 1, PSA 132.61, QED 0.24
Compound (SMILES): COc1cc2[nH]c(Cc3ccccc3)c(C=O)c2cc1-c1cnco1
InChIKey: AFDKZOZMJSLGHO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 332.36, ALogP 4.23, HBA 4, HBD 1, PSA 68.12, QED 0.56
Compound (SMILES): NC(Cc1cc(I)ccc1CCP(=O)(O)O)C(=O)O
InChIKey: HAIQOZCTXWTJMQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity at glycine co-agonist site of rat NMDA receptor
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 399.12, ALogP 0.97, HBA 3, HBD 4, PSA 120.85, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
InChIKey: WXGMACVQSZVIDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.4, ALogP 0.81, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: FOOYRJIJNYBGIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 312.37, ALogP 1.13, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LSESMKFQZCLEEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.28, ALogP 3.01, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2)cc1
InChIKey: CQMWNAHSFVPGJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): CCNC1(c2ccccc2)CCCCC1
InChIKey: IFYLVUHLOOCYBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Compound was evaluated for the protection of butyrylcholinesterase against DFT in mice and expressed as Ki.
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 203.33, ALogP 3.46, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): C1=C2C(=C(c3ccccc3)c3ccccc32)CNC1
InChIKey: KIUIXTNMEMKNGK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro antagonistic activity at the Histamine H1 receptor in guinea pig ileum
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 245.32, ALogP 3.49, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c(C(N)=O)cc1N(CCCl)CCCl
InChIKey: OXTXZRYNFTYIKL-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 384.24, ALogP 1.38, HBA 6, HBD 1, PSA 123.61, QED 0.41
Compound (SMILES): O=C(NCC(O)CO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCI)CCI
InChIKey: VDCWOHWYVUPWSZ-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 608.13, ALogP 1.26, HBA 8, HBD 3, PSA 159.08, QED 0.15
Compound (SMILES): COc1cc2nc(-c3ccccc3)cc(O)c2cc1-c1cnco1
InChIKey: HHMIBIGHTIBSRR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH type I
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 318.33, ALogP 4.27, HBA 5, HBD 1, PSA 68.38, QED 0.61
Compound (SMILES): COc1cc2[nH]c3c(c2cc1-c1cnco1)CCCC(=O)C3
InChIKey: KICUPISPJBHQCG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.33, ALogP 3.28, HBA 4, HBD 1, PSA 68.12, QED 0.74
Compound (SMILES): O=C(O)C1=Cc2cc(Cn3ccnc3)sc2CC1
InChIKey: VSTOGRCQVSFUJG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 260.32, ALogP 2.41, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): O=C(O)C1=Cc2cc(C(c3ccccc3)n3ccnc3)sc2CC1
InChIKey: RTSFYQCKYBFVGL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 336.42, ALogP 4, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: LYBWGROBJJXCJJ-VYIIXAMBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for its inhibitory activity against the Caspase-1 enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.39, ALogP 1.44, HBA 5, HBD 3, PSA 121.8, QED 0.56
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1
InChIKey: JNUGFGAVPBYSHF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of Geranylgeranyl transferase type I
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.89, ALogP 3.31, HBA 5, HBD 0, PSA 65.16, QED 0.65
Compound (SMILES): CS(=O)(=O)CCN(CCS(C)(=O)=O)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: GCBFRJVWIVKTQT-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 438.44, ALogP -0.5, HBA 10, HBD 1, PSA 200.89, QED 0.37
Compound (SMILES): COc1cc2[nH]c3c(c2cc1-c1cnco1)CC(=O)CC3
InChIKey: WHABKDSYEZDJDV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 282.3, ALogP 2.89, HBA 4, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: KKMWDWUZXFYKLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: LRGMTNWEQDFLBH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): O=C(NCC(O)CO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl
InChIKey: YIKHRDIMTKWWKM-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.23, ALogP 0.87, HBA 8, HBD 3, PSA 159.08, QED 0.27
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCI)CCI
InChIKey: SAHOWQPZXATCCE-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.05, ALogP 2.28, HBA 6, HBD 1, PSA 132.61, QED 0.24
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr
InChIKey: JLGPRMNNPPBOPJ-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.05, ALogP 2.2, HBA 6, HBD 1, PSA 132.61, QED 0.37
Compound (SMILES): COc1cc2[nH]c(Cc3ccccc3)c(C#N)c2cc1-c1cnco1
InChIKey: OMURDLKZQFOTPN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.36, ALogP 4.29, HBA 4, HBD 1, PSA 74.84, QED 0.61
Compound (SMILES): c1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1
InChIKey: TXGUAVFDFBNEMY-BILNYTLASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 4.22, HBA 7, HBD 1, PSA 92.71, QED 0.25
Compound (SMILES): COCCc1ccc(OC(F)(F)[C@@H](O)CNC(C)C)cc1
InChIKey: UXOJFXXDDRFWJR-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Tested for beta-1-adrenergic blocking effect by measuring the ability to inhibit the positive inotropic effect of isoproterenol on the isolated right atrium of guinea pigs
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 303.35, ALogP 2.21, HBA 4, HBD 2, PSA 50.72, QED 0.73
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3sccc3C)c2=O)c1F
InChIKey: UOSJSHOYCNDHMM-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.61, ALogP 5.01, HBA 7, HBD 1, PSA 65.26, QED 0.32
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccn3)c2=O)c1
InChIKey: OPBYZYBHFFPQKX-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 506.55, ALogP 3.89, HBA 7, HBD 1, PSA 78.15, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2ccccc2)cc1
InChIKey: YCVAPBGCROQSKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.36, ALogP 1.66, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): COc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIKey: BNWLRWBTEPFFPQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 520.58, ALogP 3.89, HBA 7, HBD 0, PSA 69.36, QED 0.32
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(C)=O)c1O
InChIKey: ZOLCKIDHVSAZBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha in SPA
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 436.96, ALogP 5.39, HBA 5, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
InChIKey: KAPDPGZDHUCILF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity for murine PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 495.04, ALogP 7.89, HBA 4, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): COc1cc2[nH]c(-c3ccccc3)c(C#N)c2cc1-c1cnco1
InChIKey: MGVKGGBGHKBCSB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.33, ALogP 4.37, HBA 4, HBD 1, PSA 74.84, QED 0.61
Compound (SMILES): COc1cc2[nH]c(-c3ccccc3)cc2cc1-c1cnco1
InChIKey: BESGGLGAKGKEOC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.32, ALogP 4.5, HBA 3, HBD 1, PSA 51.05, QED 0.6
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLUHGBAGRVFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC[C@@H](C)/C=C(\C)C[C@@H](C)C[C@@H](C)/C=C/C=C/C=C/C(=O)N[C@H](CO)C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21
InChIKey: KSIWZCYBCSQXTA-JPOQAJQISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against neutral sphingomyelinase (N-Smase) from rat brain microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.67, ALogP 4.2, HBA 5, HBD 3, PSA 99.16, QED 0.15
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl
InChIKey: XBWLNGAUOVWTCB-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 351.15, ALogP 1.89, HBA 6, HBD 1, PSA 132.61, QED 0.43
Compound (SMILES): COc1cc2[nH]c(-c3csc4ccccc34)c(C=O)c2cc1-c1cnco1
InChIKey: NSAYRHJLZNHLSQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.42, ALogP 5.53, HBA 5, HBD 1, PSA 68.12, QED 0.42
Compound (SMILES): COc1cc2[nH]c(-c3csc4ccccc34)c(C#N)c2cc1-c1cnco1
InChIKey: NTMMCSDOLRFNSQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 371.42, ALogP 5.58, HBA 5, HBD 1, PSA 74.84, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PKOFBDHYTMYVGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 214.25, ALogP 0.29, HBA 3, HBD 2, PSA 89.26, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIKey: AQHYGCRZCFWPCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 340.43, ALogP 0.85, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2cc3ccccc3cc21.[Cl-]
InChIKey: CYDORKVKHYLZOG-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 422.6, ALogP 6.45, HBA 2, HBD 0, PSA 12.05, QED 0.34
Compound (SMILES): CCn1c2[n+](c3cc4ccccc4cc31)CCC2=C/C=C1\N(C)c2ccccc2C1(C)C.[I-]
InChIKey: ZJFOCXVHCCFVPZ-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.58, ALogP 6.2, HBA 2, HBD 0, PSA 12.05, QED 0.35
Compound (SMILES): O=C(O)Cc1cc2ccccc2nc1C(=O)O
InChIKey: IFXJDEHFADWURH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 uM
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.21, ALogP 1.56, HBA 3, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XCGMCYYUHKUQTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCCC(F)(F)C(F)(F)F)cc1
InChIKey: BVZUKTHZFLQPCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 374.33, ALogP 3.03, HBA 3, HBD 2, PSA 89.26, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VGYAUYNBRQPION-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 276.32, ALogP 1.59, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1
InChIKey: RGUDXLHTEUZZSX-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.41, ALogP 3.4, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: BKFSYSKVGGJRTB-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.52, ALogP 4.87, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): O=C(NCC(O)CO)c1cc(N(CCI)CCI)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SYQNCGIHHJGDBO-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 608.13, ALogP 1.26, HBA 8, HBD 3, PSA 159.08, QED 0.15
Compound (SMILES): O=C(NCC(O)CO)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: STDJLRWWBPNRAI-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.23, ALogP 0.87, HBA 8, HBD 3, PSA 159.08, QED 0.27
Compound (SMILES): O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: ICZYJVWRVTWGKY-UEWDXFNNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.37, ALogP 0.64, HBA 6, HBD 4, PSA 159.1, QED 0.39
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: XCJCQLNGZRXIQF-NUHJPDEHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.33, ALogP 0.8, HBA 5, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): O=C(O)C1CCc2cc(F)ccc2N1C(=O)CCS
InChIKey: OLPRKPTYPWMPRU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 283.32, ALogP 1.88, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(=O)CC)c1O
InChIKey: MMUPKVYIRSGJIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha in SPA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 450.98, ALogP 5.78, HBA 5, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): O=C(O)C1Cc2cc(F)ccc2CN1C(=O)CCS
InChIKey: OVBUTJNPMYDFJE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 283.32, ALogP 1.48, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): O=C(O)c1cc2c(s1)CCC(Cn1ccnc1)C2
InChIKey: YLSJYNPDOZAUON-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 262.33, ALogP 2.45, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): COc1cc2[nH]c(-c3csc4ccccc34)cc2cc1-c1cnco1
InChIKey: KEQKXOJHDWMZAA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.41, ALogP 5.71, HBA 4, HBD 1, PSA 51.05, QED 0.45
Compound (SMILES): CC(CS)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: XYVFGQVIZOKXTN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 265.33, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: YCNWOSRCTOSATR-MLCCFXAWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.43, ALogP 0.91, HBA 6, HBD 4, PSA 147.82, QED 0.35
Compound (SMILES): O=C(O)c1cc2c(s1)CC(Cn1ccnc1)CC2
InChIKey: ADUDMJXJANHGCU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 262.33, ALogP 2.45, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): O=C(O)C1CCc2cc(CCn3ccnc3)sc2C1
InChIKey: ZINIAQJJKPWARU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 276.36, ALogP 2.38, HBA 4, HBD 1, PSA 55.12, QED 0.93
Compound (SMILES): O=C(O)C1=Cc2sc(CCn3ccnc3)cc2CC1
InChIKey: MQKHKVMRMOULIA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.6, HBA 4, HBD 1, PSA 55.12, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: KYCGMLPXHVMDAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 268.22, ALogP 0.83, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CC(C)(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: GINCLUPQWSOWQP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.36, ALogP 1.19, HBA 5, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: WVXRAFOPTSTNLL-NKWVEPMBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.25, ALogP 0.08, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: HYDXHEWUVUJPKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 618.26, ALogP 5.28, HBA 3, HBD 2, PSA 89.26, QED 0.37
Compound (SMILES): O=C(O)C1Cc2ccccc2N1C(=O)CCS
InChIKey: QZOWSKIEYKMBES-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 251.31, ALogP 1.35, HBA 3, HBD 2, PSA 57.61, QED 0.8