lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(NCCCNCCCN)C(=O)c2ccccc2C1=O
InChIKey: KSMIGZMIJYFJHP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.39, ALogP 1.26, HBA 5, HBD 3, PSA 84.22, QED 0.63
Compound (SMILES): CC1=C(CCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: WSEUXBNQRSSHJB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.27, ALogP 2.64, HBA 3, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): Cc1cc(CN(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)S(C)(=O)=O)n(-c2cccc(C(=N)N)c2)n1
InChIKey: JXBHOVKAQIVYJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.66, ALogP 2.75, HBA 7, HBD 3, PSA 165.23, QED 0.23
Compound (SMILES): CS(=O)(=O)N(Cc1cccc(-c2cccc(C(=N)N)c2)c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: YYJDBBSPODMLHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 534.66, ALogP 3.92, HBA 5, HBD 3, PSA 147.41, QED 0.23
Compound (SMILES): CC1=C(CCCC(=O)NCCCN2CCN(CCCNC(=O)CCCC3=C(C)C(=O)c4cccc(O)c4C3=O)CC2)C(=O)c2c(O)cccc2C1=O
InChIKey: LBEWHVLEOWXQEK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 712.84, ALogP 4.16, HBA 10, HBD 4, PSA 173.42, QED 0.19
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(-c4nn[nH]n4)cc3c(=O)c2c1
InChIKey: YHCFWEQYIPEHCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.33, ALogP 2.23, HBA 7, HBD 2, PSA 123.58, QED 0.54
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4[nH]nc(Cl)c4c3)cccc12
InChIKey: CNAWVGOCWITAOF-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 400.89, ALogP 4.24, HBA 4, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C
InChIKey: RPEMCHYEPZNXLW-NVXWUHKLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.47, ALogP 2.38, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): OCCSCC(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: ACCBGMZOEFJHJZ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.43, ALogP 1.36, HBA 9, HBD 4, PSA 116.32, QED 0.44
Compound (SMILES): C=CCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: XNNTZLFLHGTMNW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 267.29, ALogP 2.46, HBA 6, HBD 2, PSA 75.86, QED 0.71
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: LYTGQQFBDSMLSD-VDKIKQQVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.64, ALogP 3.56, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): COC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: LYTGQQFBDSMLSD-GIFXNVAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.64, ALogP 3.56, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): OCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: STQPWMSEOLADHB-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 271.28, ALogP 1.27, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: QWZMAQRSGSBPHQ-RXVVDRJESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.61, ALogP 4.75, HBA 6, HBD 0, PSA 61.8, QED 0.57
Compound (SMILES): CC(C)(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XJTUBPYIIOWNPG-ZJSXRUAMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.64, ALogP 4.1, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(F)cc1
InChIKey: OGHIDHUMQVCJLH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 579.63, ALogP 5.47, HBA 4, HBD 2, PSA 102.06, QED 0.28
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(C(=O)O)cc1
InChIKey: RZRJFCIXLUAQCE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): OCC(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: XOLURXZZWXSYJS-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.31, ALogP 0.63, HBA 8, HBD 4, PSA 116.32, QED 0.55
Compound (SMILES): O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIKey: YUOOYQDBXTWPKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.78, ALogP 2.59, HBA 7, HBD 0, PSA 83.43, QED 0.32
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C#N)cc3)[C@@H](C)C2)CC1
InChIKey: KQHWUFNWNPCEGY-UGKGYDQZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.63, ALogP 3.73, HBA 6, HBD 0, PSA 76.36, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1CCc2ccccc21
InChIKey: MKCDWVZVPUZDRZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 267.28, ALogP 2.59, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): O=C(O)/C=C/C(=O)N1CCc2ccccc21
InChIKey: XCYGCNJVPDEBPR-AATRIKPKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.22, ALogP 1.22, HBA 2, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): O=C(O)CCC(=O)N1CCc2ccccc21
InChIKey: SWNRXQYQTQVWKA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Covalent inhibition of glycosylated Notum 1 (unknown origin) using OPTS as reporter substrate incubated for 40 mins by microplate reader based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 219.24, ALogP 1.44, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: AFWOHVRVYWZEPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.41, ALogP -3.5, HBA 7, HBD 6, PSA 213.86, QED 0.22
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-WVQWTBLQSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1
InChIKey: LULHPKFDNFSVFW-RXVVDRJESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 561.51, ALogP 4.46, HBA 5, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=S)cc1[C@@H](NC(C)=O)CC2
InChIKey: OZGKDUJVKQSGJQ-INIZCTEOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.58, ALogP 4.95, HBA 6, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1
InChIKey: PKWZWSXSCKVUJB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity model
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 337.46, ALogP 1.67, HBA 4, HBD 4, PSA 82.62, QED 0.52
Compound (SMILES): CC([C@H](C)CCN1CCC[C@@H](C)C1)S(=O)(=O)c1cccc2ccccc12
InChIKey: NSIUOUDAPUEWFM-PWCSWUJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.56, ALogP 4.76, HBA 3, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C(O)CCC(=O)n1ccc2ccccc21
InChIKey: MVWDZPQGNZUCGB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 217.22, ALogP 2.15, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCc1ccccc1
InChIKey: KZRGQINXYBJMNB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.27, ALogP 2.31, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(O)/C=C/C(=O)NCc1ccccc1
InChIKey: BHWGQIYJCMMSNM-VOTSOKGWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.21, ALogP 0.94, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): CCOC(=O)CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(OC2CCN(C(C)=N)CC2)cc1
InChIKey: CSHXIHWIECFVRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.7, ALogP 3.86, HBA 7, HBD 3, PSA 149.87, QED 0.19
Compound (SMILES): CC1=C(CCCC(=O)NCCCNCCCNC(=O)CCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
InChIKey: YMWUQQJXONHYBM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 643.74, ALogP 4.13, HBA 9, HBD 5, PSA 178.97, QED 0.17
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: SIIBKYDOXOJKRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 413.57, ALogP 5.18, HBA 3, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC[C@H]2CCN2CCC(C)CC2)c1
InChIKey: SIGPAXROBLPQJS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 366.53, ALogP 2.97, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CC1=C(CCCCC(=O)NCCCN2CCN(CCCNC(=O)CCCCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O
InChIKey: ZTZPCRFGJFGTFI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 708.9, ALogP 5.53, HBA 8, HBD 2, PSA 132.96, QED 0.19
Compound (SMILES): CC1=C(CCCCC(=O)NCCCCNCCCNC(=O)CCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIKey: MDWDMDCECAPTNF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 653.82, ALogP 5.89, HBA 7, HBD 3, PSA 138.51, QED 0.16
Compound (SMILES): O=C(O)CCS
InChIKey: DKIDEFUBRARXTE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 106.15, ALogP 0.39, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCN1CCN(C2CCCCC2)CC1
InChIKey: YQOAHZKPQSFAKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 405.59, ALogP 4.92, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: LVSPYTCBNXAPTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.54, ALogP 0.15, HBA 6, HBD 5, PSA 184.76, QED 0.26
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCCc1ccccc1
InChIKey: XVQUUVCOFZFTDA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 269.3, ALogP 2.36, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2ccc(OCc3ccc4ccccc4c3C(=O)NO)cc2)cc1
InChIKey: KOWYVXBVZNCNSM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 5.08, HBA 4, HBD 2, PSA 82.35, QED 0.37
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: DIEZJXWTECIOKW-ZABPBAJSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 598.74, ALogP 4.5, HBA 4, HBD 5, PSA 140.39, QED 0.21
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
InChIKey: XQWHVDPOBWAWMI-MYJPUEAFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 596.73, ALogP 4.27, HBA 4, HBD 5, PSA 140.39, QED 0.21
Compound (SMILES): Nc1ccccc1Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: RAWYMBACZSQNDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 288.35, ALogP 4.24, HBA 3, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2cccc(Br)c2)CC1
InChIKey: JBIWUVRCMUOUNK-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.4, ALogP 3.72, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OQCUZRRTKCFWET-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.39, ALogP 4.27, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): O=C(NO)c1c(CCOc2ccc(-c3ccc(Cl)cc3)cc2)ccc2ccccc12
InChIKey: GYNSLTWFIKRZQF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.89, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GASXZKAGQYGRIY-YMVNVKPHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed on chinese hamster ovary (CHO) cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1534.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-DNDVRUBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed on chinese hamster ovary (CHO) cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1319.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RFDXIJQFIPBGRW-JWXOTALOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed on chinese hamster ovary (CHO) cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1575.99
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)N(C(=O)OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: KTIISCUSKCCNHS-WJOKGBTCSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Dissociation constant binding to Insulin-like growth factor binding protein 5 at the residue L-81
Measurement: Kd = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 560.61, ALogP 6.75, HBA 5, HBD 2, PSA 108.93, QED 0.22
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: LVXLRDLUQRLQEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.51, ALogP 4.4, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: RUEDLLFBIBSTBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 4.53, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): CC1CCN(CC[C@@H]2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCC/N=C(S)/N=C1\C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1
InChIKey: AHJQEIQGFHCIAO-VGWSZZCHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity of compound for FK506 binding protein 12
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 687.77, ALogP 5.24, HBA 9, HBD 4, PSA 175.39, QED 0.06
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1ccccc1
InChIKey: IREPTAJLMFBTRP-VOTSOKGWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 219.24, ALogP 0.99, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(O)CCC(=O)NCCc1ccccc1
InChIKey: ZMYKITJYWFYRFJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 221.26, ALogP 1.21, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1ccc(O)cc1
InChIKey: DBMMEEJXUISWJS-AATRIKPKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 235.24, ALogP 0.69, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCN1CC=C(c2ccccc2)CC1
InChIKey: KTHPGMCJQCZBKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 396.53, ALogP 5.76, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: BKOPPTBGRSDWPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 439.88, ALogP 0.53, HBA 5, HBD 4, PSA 155.66, QED 0.47
Compound (SMILES): CC1=C(CCCC(=O)NCCCCNCCCNC(=O)CCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
InChIKey: MZLICONWOADJLO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 657.76, ALogP 4.52, HBA 9, HBD 5, PSA 178.97, QED 0.15
Compound (SMILES): CC1=C(CCCC(=O)NCCCNCCCNC(=O)CCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIKey: VHUNZPKALHFXEX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 611.74, ALogP 4.72, HBA 7, HBD 3, PSA 138.51, QED 0.23
Compound (SMILES): CC1=C(CCCNC(=O)OC(C)(C)C)C(=O)c2c(O)cccc2C1=O
InChIKey: GTGQGZNFFIZUAJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 345.4, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.82
Compound (SMILES): N#Cc1cccc(-c2ccc(S(=O)(=O)CCOc3ccc4ccccc4c3C(=O)NO)cc2)c1
InChIKey: DBNIJXWUCKXPAO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.52, ALogP 4.35, HBA 6, HBD 2, PSA 116.49, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: MBZGDEWEVBARAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.42, ALogP 0.02, HBA 5, HBD 4, PSA 155.66, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIKey: CLJFTLFBPXJRIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.43, ALogP -0.22, HBA 7, HBD 4, PSA 198.8, QED 0.3
Compound (SMILES): CC1CCN(CC[C@@H](C)C(C)S(=O)(=O)c2cc(Br)c(Br)cc2-c2cccs2)CC1
InChIKey: YGWIZVNCKBJGHU-TZHYSIJRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 563.42, ALogP 6.86, HBA 4, HBD 0, PSA 37.38, QED 0.37
Compound (SMILES): COc1ccc(CC(NC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1
InChIKey: WFLHAMDIHLLTAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.46, ALogP -0.12, HBA 6, HBD 4, PSA 164.89, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)cc1
InChIKey: HUKAMJFDUJXXKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 373.34, ALogP -1.89, HBA 6, HBD 5, PSA 192.96, QED 0.35
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-OZBJMMHXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): CC1=C(CCCC(=O)NCCCN2CCN(CCCNC(=O)CCCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O
InChIKey: KQXMFIWCVKJVJB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 680.85, ALogP 4.75, HBA 8, HBD 2, PSA 132.96, QED 0.24
Compound (SMILES): CC(C)C1CCN(CCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: GHLZAQYVJNYCHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 5.34, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCSc1ncc[nH]1
InChIKey: NIKGDCZHJMYIBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 4.1, HBA 3, HBD 1, PSA 48.99, QED 0.55
Compound (SMILES): CC1=C(CCNC(=O)OC(C)(C)C)C(=O)c2c(O)cccc2C1=O
InChIKey: LIRWDXIZOUYHIK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 331.37, ALogP 3, HBA 5, HBD 2, PSA 92.7, QED 0.89
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1ccc(Cl)cc1
InChIKey: ASNQTQOSQYVBIA-AATRIKPKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 253.69, ALogP 1.64, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(O)CCC(=O)NCCc1ccc(Cl)cc1
InChIKey: FTEWGNHFOZMGKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 255.7, ALogP 1.86, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(NO)c1c(CNS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc2ccccc12
InChIKey: AOHMLOLALRZWQK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.5, ALogP 5, HBA 5, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): O=C(NO)c1c(OCCS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc2ccccc12
InChIKey: NPSQITJPDIQOJO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 481.96, ALogP 5.13, HBA 5, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(NCc2ccccc2)c2[nH]nc(Cl)c2c1)c1ccc(Cl)cc1
InChIKey: HTLWIBKOKWDJNH-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.35, ALogP 5.28, HBA 4, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: KERLCWQFKWDZAV-IBGZPJMESA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 537.57, ALogP 5.14, HBA 9, HBD 1, PSA 109.39, QED 0.33
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N(C)C(=O)C(F)(F)F)CC2
InChIKey: DYLDYPPXNMKHPX-AWEZNQCLSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.48, ALogP 4.17, HBA 6, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ccc2c[nH]nc2c1)c1ccc(Cl)cc1
InChIKey: ALCTZFTWBPOPAW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.76, ALogP 3.02, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CC(C)=CCNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
InChIKey: VXHQUMOJXJDXOX-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.34, ALogP 5.05, HBA 4, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): CN(CCN1CCCC1)Cc1ccc(I)cc1
InChIKey: GRVHTNNIYJCERX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.24, ALogP 2.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(CP(=O)(O)O)CP(=O)(O)O
InChIKey: FFBIISIICFTESN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]MRS-2270 from human P2Y1 receptor expressed in Sf9 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.67, ALogP 0.49, HBA 7, HBD 5, PSA 170.69, QED 0.33
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: MXFWWQICDIZSOA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to beta1 adrenergic receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.5, ALogP 3.27, HBA 4, HBD 4, PSA 82.62, QED 0.6
Compound (SMILES): Cc1n[nH]c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12
InChIKey: LGEOXUCXBCGPHO-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.79, ALogP 3.33, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12
InChIKey: FCGVBHISQBBIQF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity model
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 344.37, ALogP 4.05, HBA 5, HBD 2, PSA 89.31, QED 0.33
Compound (SMILES): CN(CCc1ccc(F)cc1)CCN1CCCC1
InChIKey: WQLCRRPYBXFIDI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 250.36, ALogP 2.4, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CC(C)CCNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
InChIKey: QMMQDBYLTNBXDE-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 427.36, ALogP 5.13, HBA 4, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): CCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LDZKAGVVCFBEMQ-KRWDZBQOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 473.55, ALogP 4.11, HBA 8, HBD 1, PSA 100.16, QED 0.38
Compound (SMILES): COc1c(OC(C)=O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: OQNXQFMAEZAEKM-KRWDZBQOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.52, ALogP 3.5, HBA 7, HBD 1, PSA 90.93, QED 0.43
Compound (SMILES): CCCCOC(=O)N[C@H]1CCc2cc(OC(=O)OCCCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: PFYZXBHQYMXVJS-NRFANRHFSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 559.68, ALogP 6.28, HBA 9, HBD 1, PSA 109.39, QED 0.15
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CN(CCc1cccc(F)c1)CCN1CCCC1
InChIKey: IXRMWVCROOKZFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 250.36, ALogP 2.4, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN(CCN1CCCC1)Cc1cccc(Br)c1
InChIKey: ZBZZWPSKPIVFNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 297.24, ALogP 2.98, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CN(CCc1ccc(Br)cc1)CCN1CCCC1
InChIKey: HCSRVOVZDXILGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 311.27, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CC(C)(C)CCNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
InChIKey: YHJHXDKMIKHYBU-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 441.38, ALogP 5.52, HBA 4, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): CCCC(=O)N[C@H]1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: WBIROJVEMHKQCB-INIZCTEOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.54, ALogP 4.06, HBA 6, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): CCNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
InChIKey: VOIVRCSONXPIDP-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 385.28, ALogP 4.1, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): CCOCC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: GKCJKFUOIWNSAB-SFHVURJKSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.57, ALogP 3.52, HBA 8, HBD 1, PSA 100.16, QED 0.34