lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccc(Cl)cc2C2(c3ccccc3)SCCN12
InChIKey: RTNOCCMBORWWLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 301.8, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCCCCCSc1nc(N)cc(O)n1
InChIKey: WLCIGTPGBVDEJB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 227.33, ALogP 2.44, HBA 5, HBD 2, PSA 72.03, QED 0.44
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: JGJPGWCZPKIATB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from Estrogen receptor alpha
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.64, ALogP 7.51, HBA 5, HBD 2, PSA 66.07, QED 0.25
Compound (SMILES): Cc1ccnc(C23SCCN2C(=O)c2cccnc23)c1
InChIKey: XOXKGEWGZCGPAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 283.36, ALogP 2.19, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): Cc1cccc(C23SCCN2C(=O)c2cccnc23)n1
InChIKey: APWBUFMLIPIAEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 283.36, ALogP 2.19, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: XJOWNNNBRMDSFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 404.94, ALogP 5.65, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: CHMIKIFFWBMPHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 449.39, ALogP 5.76, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nccn3C)CS(=O)(=O)C12
InChIKey: IXIUQBVCPXKJFG-NBFOIZRFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 429.52, ALogP 0.72, HBA 9, HBD 0, PSA 107.8, QED 0.38
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nc(=O)c(=O)[nH]n3C)CS(=O)(=O)C12
InChIKey: BDHIKOSEXLHAKU-XLLULAGJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.52, ALogP -1.23, HBA 11, HBD 1, PSA 157.73, QED 0.24
Compound (SMILES): C[C@@H](NCc1cc(C(F)(F)F)cc2nc(O)c(O)nc12)P(=O)(O)O
InChIKey: RDTOXUOEIJUIMX-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for its binding affinity for the glycine binding site on N-methyl-D-aspartate glutamate receptor by using [3H]MDL-105519 binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.22, ALogP 1.67, HBA 6, HBD 5, PSA 135.8, QED 0.52
Compound (SMILES): Cc1ccc(C23SCCN2C(=O)c2ccccc23)cc1C
InChIKey: DDPUDYWHQCBXHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.41, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: JZNKQQVSIQJQJN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.37, ALogP 6.71, HBA 5, HBD 2, PSA 62.22, QED 0.36
Compound (SMILES): CCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: OAJSYSKCXTXABR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from Estrogen receptor alpha
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 483.61, ALogP 7.12, HBA 5, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: WCIBOXFOUGQLFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.43, ALogP 4.52, HBA 3, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccccc1)CC2
InChIKey: ZMPJCXQJCGGYPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.48, ALogP 2.88, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)NCCN4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: VDMSRLSDKANFQZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 753.77, ALogP 5.68, HBA 8, HBD 1, PSA 92.81, QED 0.24
Compound (SMILES): O=C1c2cccnc2C2(c3ccccn3)SCCN12
InChIKey: QGQAMJDBCVZUGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 269.33, ALogP 1.88, HBA 4, HBD 0, PSA 46.09, QED 0.79
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N(CCO)CCO)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: GRUHYKYUUOADKA-QZAHRVFXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr exposure
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.95, ALogP 1.31, HBA 10, HBD 4, PSA 161.65, QED 0.23
Compound (SMILES): Cc1ccnc(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: XVSJAAVZQFEIFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.37, ALogP 2.79, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): CCCCOC(=O)C(=O)Nc1[nH]cnc1C(N)=O
InChIKey: WMCHGBPYKARBDS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 254.25, ALogP -0.21, HBA 5, HBD 3, PSA 127.17, QED 0.38
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnnn3C)CS(=O)(=O)C12
InChIKey: FOCOSUSRSGEMIY-NUHJPDEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 431.5, ALogP -0.49, HBA 11, HBD 0, PSA 133.58, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccc(OC(F)(F)F)cc3s2)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: JSCAPNOYPAUUIZ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 531.36, ALogP 7.61, HBA 6, HBD 2, PSA 71.45, QED 0.28
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)C[C@@H](NC(=O)Cc2ccccc2)C(=O)O)c(C(C)(C)C)c1
InChIKey: LGJQOMCSCMEKPW-MGBGTMOVSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 750.08, ALogP 10.31, HBA 7, HBD 3, PSA 112.93, QED 0.08
Compound (SMILES): O=C(Nc1ccc(Oc2nc3ccccc3o2)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: LPPNRKDARCHWRY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 415.23, ALogP 5.88, HBA 5, HBD 2, PSA 84.59, QED 0.43
Compound (SMILES): CCc1c(-c2ccc(O)cc2)oc(-c2ccccc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: AFAUDWQMESQGPR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from Estrogen receptor alpha
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 467.61, ALogP 7.41, HBA 4, HBD 1, PSA 45.84, QED 0.29
Compound (SMILES): CN(C)CC1CC2c3cccc(C(F)(F)F)c3Cc3ccccc3N2O1
InChIKey: MMEQHMVQEKIHIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN(C)CC1CC2c3cc(C(F)(F)F)ccc3Cc3ccccc3N2O1
InChIKey: WPLHYZJLPBROHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccn2)cc1
InChIKey: UXDZMTSLDSZFSG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.38, ALogP 0.79, HBA 6, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): O=C(O)CCC(=O)NC(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIKey: JMXUCPBUINCOSV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.44, ALogP 2.91, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CO2)cc1
InChIKey: JFMAZBIWGGSVJX-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): CCCCCCOC(=O)C(=O)Nc1[nH]cnc1C(N)=O
InChIKey: LUDUEYCBSMFBHS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.3, ALogP 0.57, HBA 5, HBD 3, PSA 127.17, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1
InChIKey: GHEDXAXQQMZPLE-FJPMACBPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.68, ALogP 0.38, HBA 7, HBD 5, PSA 163.09, QED 0.34
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1
InChIKey: JUHVKHSKMQWQKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 613.8, ALogP 6.27, HBA 10, HBD 2, PSA 133.74, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1
InChIKey: GHEDXAXQQMZPLE-MLXVXYHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 545.68, ALogP 0.38, HBA 7, HBD 5, PSA 163.09, QED 0.34
Compound (SMILES): CC(C)N(C(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(C)C
InChIKey: JDQSBQAJGDWIQW-MOKPPXJMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 559.71, ALogP 0.72, HBA 7, HBD 4, PSA 154.3, QED 0.37
Compound (SMILES): CCc1c(-c2ccccc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: ZKPUWBASAVMSDI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from Estrogen receptor alpha
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.61, ALogP 7.41, HBA 4, HBD 1, PSA 45.84, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C1CC(CN(C)C)ON1c1ccccc1C2
InChIKey: RTEBNFQOFLORPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.42, ALogP 3.41, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): CN(C)CC1CC2c3cccc(F)c3Cc3ccccc3N2O1
InChIKey: LHTXSHOSMCEFFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(O)CCCC(=O)NC(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIKey: BXOGLYYMYKLFJB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of enkephalinase activity in membranes prepared from rabbit
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.47, ALogP 3.3, HBA 3, HBD 3, PSA 103.7, QED 0.51
Compound (SMILES): O=C(O)CCC(=O)NC(Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JMXUCPBUINCOSV-MRTLOADZSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of enkephalinase activity in membranes prepared from rabbit
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.44, ALogP 2.91, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): O=C(O)CCNC(=O)C(CCc1ccccc1)CC(CCc1ccccc1)C(=O)O
InChIKey: CSNTXZULZKKKHM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.5, ALogP 3.55, HBA 3, HBD 3, PSA 103.7, QED 0.47
Compound (SMILES): O=C1c2ncccc2C2(c3ccccc3)SCCN12
InChIKey: NRAUIUFAYMBCNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 2.49, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCCCCCSc1nc(O)c2[nH]cnc2n1
InChIKey: CVGMBRRCDSMLRS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 252.34, ALogP 2.73, HBA 5, HBD 2, PSA 74.69, QED 0.47
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CS(=O)(=O)C12
InChIKey: VWDIAQLSGGZXOF-GHFFVFNYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 524.55, ALogP 0.62, HBA 9, HBD 2, PSA 165.61, QED 0.36
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@@H]1C(=O)O)NO
InChIKey: JWBDKOVIYGTOQN-ZIAGYGMSSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)NO
InChIKey: ZWVOLHGNKZGXFR-SJORKVTESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.45, ALogP 2.28, HBA 4, HBD 4, PSA 115.73, QED 0.39
Compound (SMILES): CCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: UNLHPJJZQQDTRV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 285.37, ALogP 2.42, HBA 4, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): C[C@@H]1CN2C(=O)c3ccccc3C2(c2ccccc2)O1
InChIKey: MRZJCUSMOAGLGY-MTATWXBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 265.31, ALogP 2.76, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)NCCCN12
InChIKey: PJMQDIXGYNLHIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.34, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccccc3N2O1
InChIKey: PWJDUASUWRTROR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)OCCCN12
InChIKey: YZKPHSSFGMOHEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 265.31, ALogP 2.76, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)CC1CC2c3c(cccc3C(F)(F)F)Cc3ccccc3N2O1
InChIKey: ZNWOCPPAOLYORT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 362.39, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Oc1nc2nc3n(c(O)c-2n1)CCS3
InChIKey: OYRPSPLYSQSVSW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 40250 nM (pChEMBL 4.389999866485596)
Descriptors: MW 210.22, ALogP 0.29, HBA 7, HBD 2, PSA 84.06, QED 0.61
Compound (SMILES): CC1CSc2nc3nc(S)nc-3c(O)n2C1
InChIKey: ZZJOMBYANCNMDV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 254.34, ALogP 1.51, HBA 7, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): C(#Cc1ccccc1)CO/N=C1\CN2CCC1C2
InChIKey: PXNORIDOJLRDSM-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 240.31, ALogP 1.75, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4CS(=O)(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1
InChIKey: LNASFBLNMFIVTI-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 714.5, ALogP 9.39, HBA 8, HBD 2, PSA 105.59, QED 0.16
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OS(=O)(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1
InChIKey: PFQYGPGTYBSKIC-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 716.47, ALogP 9.19, HBA 9, HBD 2, PSA 114.82, QED 0.15
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4NS(=O)(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1
InChIKey: LDOGMBNDABKFAA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 715.49, ALogP 9.22, HBA 8, HBD 3, PSA 117.62, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccccc1)C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: XKESIIFKQLAQEQ-ZNZIZOMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 581.71, ALogP 1.02, HBA 7, HBD 5, PSA 163.09, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccccc1)C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: XKESIIFKQLAQEQ-UODIDJSMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 581.71, ALogP 1.02, HBA 7, HBD 5, PSA 163.09, QED 0.3
Compound (SMILES): CC(C)CN(CC(=O)NC(C)(C)C)C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: XXSZGYPYPIZDBI-VJBWXMMDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 547.7, ALogP 0.48, HBA 7, HBD 5, PSA 163.09, QED 0.3
Compound (SMILES): COc1cc(CNC(=O)C(CS)Cc2ccccc2)ccc1O
InChIKey: ARCUZGVEXOVGTL-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of enkephalinase activity in membranes prepared from rabbit
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.44, ALogP 2.81, HBA 4, HBD 3, PSA 58.56, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: PXFCVALKVVALQA-HMGDJEQRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr exposure
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 379.8, ALogP 2.95, HBA 7, HBD 3, PSA 111.88, QED 0.28
Compound (SMILES): O=C1c2cccnc2C2(c3ccccc3)SCCN12
InChIKey: ONLCQQIVAAUBPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 268.34, ALogP 2.49, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C1c2ccncc2C2(c3ccccc3)SCCN12
InChIKey: PWKNVIVJHOJCKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 268.34, ALogP 2.49, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCCCCCSc1nc(O)c2[nH]c(O)nc2n1
InChIKey: QASPLVUWJVVUJU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 268.34, ALogP 2.44, HBA 6, HBD 3, PSA 94.92, QED 0.42
Compound (SMILES): Oc1nc2[nH]c(SCc3ccccc3)nc(O)c-2n1
InChIKey: XLNKXIYTHQWBBJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 274.31, ALogP 2.01, HBA 6, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)CS(=O)(=O)C12
InChIKey: OBNGIXNPNKMQKJ-FTNKSUMCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 317.36, ALogP 0.21, HBA 6, HBD 0, PSA 89.98, QED 0.53
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3ccccc3)CS(=O)(=O)C12
InChIKey: UDPPXSMFKKRISQ-MYJWUSKBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 425.53, ALogP 1.99, HBA 7, HBD 0, PSA 89.98, QED 0.4
Compound (SMILES): CCCCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: HFQDGQXIGSTDNX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (ES)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.45, ALogP 3.59, HBA 4, HBD 1, PSA 86.46, QED 0.5
Compound (SMILES): CCCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: DODXFSWKLXIRJF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (ES)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 313.42, ALogP 3.2, HBA 4, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): O=P([O-])([O-])O.[Na+].[Na+]
InChIKey: BNIILDVGGAEEIG-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA IV
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 141.96
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)NCCN12
InChIKey: VHOLDVWNAVAZQQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 250.3, ALogP 1.95, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Oc1nc2nc3n(c(O)c-2n1)CCCS3
InChIKey: RENXHZJIUDKKON-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 224.25, ALogP 0.68, HBA 7, HBD 2, PSA 84.06, QED 0.64
Compound (SMILES): C#CCC#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: ARTPBFFTEWVQHK-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 240.31, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.41
Compound (SMILES): C#C/C=C/CO/N=C1\CN2CCC1C2
InChIKey: PNGMPCNVGUFXDA-NEVCXRMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 190.25, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): CC(C)CN(CC(=O)NC(C)(C)C)C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: XXSZGYPYPIZDBI-XPWALMASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.7, ALogP 0.48, HBA 7, HBD 5, PSA 163.09, QED 0.3
Compound (SMILES): O=c1c2ccc(Cl)cc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: MOCSLOZYIMTBSL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.77, ALogP 3.75, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): COc1ccc2nc3n(c(=O)c2c1OC)CCc1c-3[nH]c2ccccc12
InChIKey: GOTQXTBYAQVBOG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): COc1cc2nc3n(c(=O)c2cc1OC)CCc1c-3[nH]c2ccccc12
InChIKey: SXNKSFFHUZYVSN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(cc2)C[C@H]([C@H](O)CN2CCCC[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: YMLVHHGUZJRUTG-ASUDMDKOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 558.76, ALogP 2.94, HBA 6, HBD 4, PSA 120, QED 0.44
Compound (SMILES): COc1cc(OC)c2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: RNAOBSOFOJMVER-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): CN1CCC[C@H]1COc1ccc(Br)nc1
InChIKey: SRUATDCXFZEINU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 271.16, ALogP 2.32, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): CN1CCC[C@H]1COc1ccc(Cl)nc1
InChIKey: BFSJLIOTBDRFBB-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 226.71, ALogP 2.21, HBA 3, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)N1CC[S+]2[O-]
InChIKey: SUSRXUJHVADUOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 283.35, ALogP 2.11, HBA 2, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCN(C)CC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: YWEXMRIVUUPEPC-AHUKYWOGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 519.98, ALogP 2.27, HBA 9, HBD 2, PSA 124.43, QED 0.35
Compound (SMILES): O=C1c2cnccc2C2(c3ccccc3)SCCN12
InChIKey: YLXZDRBSPULJTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 2.49, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCOCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: HJXCSSUBXYHPAQ-QZAHRVFXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr exposure
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.94, ALogP 2.35, HBA 9, HBD 2, PSA 130.42, QED 0.36
Compound (SMILES): COc1ccc2c(=O)n3c(nc2c1)-c1[nH]c2ccccc2c1CC3
InChIKey: JDYVBLKLNUFKBD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): CN1CCC[C@H]1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-JTQLQIEISA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Torpedo californica
UniProt: P02718
Assay: Compound was evaluated for functional potency and efficacy at human Nicotinic acetylcholine receptor ganglionic type on IMR-32 cells
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)OCCN12
InChIKey: OUUOWZGDTCPVSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 251.29, ALogP 2.37, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)N1CCS2(=O)=O
InChIKey: UGXLQTIMCJNFQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.35, ALogP 1.77, HBA 3, HBD 0, PSA 54.45, QED 0.81
Compound (SMILES): N#Cc1cccc(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: FJVCNXDVCJZWRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 292.36, ALogP 2.96, HBA 3, HBD 0, PSA 44.1, QED 0.81
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: VFJDDMTXWXGHIM-UYJTYAAOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr exposure
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.94, ALogP 3.12, HBA 8, HBD 2, PSA 121.19, QED 0.38
Compound (SMILES): COc1ccc2c(=O)n3c(nc2c1OC)-c1[nH]c2ccccc2c1CC3
InChIKey: QZAPJPSJZSHXDR-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): NC(=O)[C@H]1CSC2(c3ccccc3)c3ccccc3C(=O)N12
InChIKey: ZINJLUPMQLTYBO-XPCCGILXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 310.38, ALogP 1.94, HBA 3, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)CNC(Cc1ccccc1)C(=O)NC(CO)c1ccccc1
InChIKey: HRSKRFLJBFZQHV-ADHPVOFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV protease, using a peptide hydrolysis assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 547.7, ALogP 3.53, HBA 6, HBD 5, PSA 119.92, QED 0.22
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1C
InChIKey: RJVWDVTXZQWCCU-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): O=C(O)[C@H]1CSC2(c3ccccc3)c3ccccc3C(=O)N12
InChIKey: CJUPXDSXFOEGGL-XPCCGILXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 2.54, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)[C@@H](O)CCC(=O)O)c(C(C)(C)C)c1
InChIKey: MIHIPMCGYMICRG-MHZLTWQESA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 646.96, ALogP 9.33, HBA 7, HBD 3, PSA 104.06, QED 0.11
Compound (SMILES): C#CC[N+]12CCC34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CC#C)CCC9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Br-].[Br-]
InChIKey: VWTPPTFUIVLNBB-KPKTWUHESA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 662.88, ALogP 4.56, HBA 4, HBD 0, PSA 24.94, QED 0.27
Compound (SMILES): C[N+]12CCC34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(C)CCC9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Cl-].[Cl-]
InChIKey: WXNSHGPLMBSDIZ-FGUALEDUSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 614.83, ALogP 4.56, HBA 4, HBD 0, PSA 24.94, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1
InChIKey: NPWQUBQFCLYMIT-ZFYVGVSOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 531.65, ALogP -0.01, HBA 7, HBD 5, PSA 163.09, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1
InChIKey: NPWQUBQFCLYMIT-JGVPYUGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 531.65, ALogP -0.01, HBA 7, HBD 5, PSA 163.09, QED 0.34
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4NC(=O)c4ccccc4S(=O)(=O)O)cc3)sc2c1
InChIKey: OSRBRGFNPAJKGV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 640.16, ALogP 7.25, HBA 8, HBD 3, PSA 134.69, QED 0.14
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 channel expressed in HEK293 cells assessed as induction of channel current at -60 mV holding potential by whole-cell patch-clamp method
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 287.32, ALogP 3.1, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): CCC(c1cc(O)nc(SC2CCCCC2)n1)c1cccc2ccccc12
InChIKey: SUTXCEIOZRQIKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 recombinant reverse transcriptase.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.54, ALogP 6.3, HBA 4, HBD 1, PSA 46.01, QED 0.53
Compound (SMILES): COC(=O)[C@H]1CSC2(c3ccccc3)c3ccccc3C(=O)N12
InChIKey: JYIHODAXBBPFQF-NNJIEVJOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.39, ALogP 2.63, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1
InChIKey: WWXJWDPBDSRVBT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.37, ALogP 3.98, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): CC(C)c1cccc(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: GRNYYCBFBMVXJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.43, ALogP 4.21, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CCc1cccc(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: XVOXGXATBNYXMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.41, ALogP 3.65, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1cccc([C@]23SCCN2C(=O)c2ccccc23)c1
InChIKey: FQVDJZWFSZSGGA-QGZVFWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 281.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): C[n+]1c2n(c(=O)c3ccccc31)CCc1c-2[nH]c2ccccc12
InChIKey: VXHNSVKJHXSKKM-UHFFFAOYSA-O
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 18050 nM (pChEMBL 4.739999771118164)
Descriptors: MW 302.36, ALogP 2.53, HBA 2, HBD 1, PSA 41.67, QED 0.5
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: TXDUTHBFYKGSAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): O=c1c2cc(Br)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: JYRZNTDXOMXNIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 366.22, ALogP 3.86, HBA 3, HBD 1, PSA 50.68, QED 0.51
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)c(C(C)(C)C)c1
InChIKey: XBIMURZUBIFAHS-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 738.9, ALogP 11.1, HBA 6, HBD 2, PSA 83.83, QED 0.09