lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(O)c3)c12
InChIKey: PHHVQWRVIMNMHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c(O)c1
InChIKey: MWKOYFHJKQDWSY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression measured after 20 hrs by microplate reader
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 279.28, ALogP 2.32, HBA 6, HBD 2, PSA 105.36, QED 0.66
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)C2SCCCS2)cc1
InChIKey: MMUMATXYXOEJGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 308.51, ALogP 4.75, HBA 3, HBD 0, PSA 17.07, QED 0.78
Compound (SMILES): CC(C(=O)C1SCCCS1)c1ccccc1
InChIKey: NHWMXIKPFVPFEN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.4, ALogP 3.56, HBA 3, HBD 0, PSA 17.07, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1)C1SCCCS1
InChIKey: HSBZINMBPIRWJB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 238.38, ALogP 2.99, HBA 3, HBD 0, PSA 17.07, QED 0.81
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)C[N+](=O)[O-])cc1
InChIKey: WBDOQFYOSUZLEH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.31, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.58
Compound (SMILES): O=c1c(/C=C/c2ccc(Cl)cc2)coc2ccccc12
InChIKey: UNOUPHDMTPEFFN-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 282.73, ALogP 4.62, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): CN(N)CC(O)c1ccc2ccccc2c1
InChIKey: DQLYUTDYPXOKAH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 216.28, ALogP 1.68, HBA 3, HBD 2, PSA 49.49, QED 0.61
Compound (SMILES): CC(C)CN(N)CC(O)c1ccccc1
InChIKey: ODXFGRZMHSHETM-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 208.31, ALogP 1.55, HBA 3, HBD 2, PSA 49.49, QED 0.57
Compound (SMILES): C[C@@H]([C@H](O)c1ccccc1)N(C)N
InChIKey: UDOPVWKLUOHIID-WPRPVWTQSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 180.25, ALogP 0.91, HBA 3, HBD 2, PSA 49.49, QED 0.54
Compound (SMILES): CC[C@@H]([C@H](O)c1ccccc1)N(C)N
InChIKey: YPJWGOTXAACRLN-WDEREUQCSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 194.28, ALogP 1.3, HBA 3, HBD 2, PSA 49.49, QED 0.56
Compound (SMILES): NS(=O)(=O)C#Cc1ccccc1
InChIKey: ZZUZYEMRHCMVTB-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 = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 181.22, ALogP 0.28, HBA 2, HBD 1, PSA 60.16, QED 0.58
Compound (SMILES): CC(C)n1cc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: NIQJRFJYORDEIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 268.32, ALogP 2.97, HBA 5, HBD 2, PSA 76.96, QED 0.75
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O
InChIKey: ZTWYTYUOHYGWSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 241.25, ALogP 1.62, HBA 5, HBD 3, PSA 100.71, QED 0.6
Compound (SMILES): Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
InChIKey: GRWJFKQBVQNWQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 255.28, ALogP 1.63, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)/C=N/O)cc1
InChIKey: CBBFXBQUWYGYON-OQLLNIDSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 233.31, ALogP 3.02, HBA 3, HBD 1, PSA 49.66, QED 0.48
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)CCl)cc1
InChIKey: UEBRZRKLUGOMLR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.76, ALogP 3.8, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): CCC[C@@H]([C@H](O)c1ccccc1)N(C)N
InChIKey: DWENATKKWCDEIV-NWDGAFQWSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 208.31, ALogP 1.69, HBA 3, HBD 2, PSA 49.49, QED 0.57
Compound (SMILES): CN(N)C(C)(C)C(O)c1ccccc1
InChIKey: HYAUHYZPOATSIA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 194.28, ALogP 1.3, HBA 3, HBD 2, PSA 49.49, QED 0.56
Compound (SMILES): COC(CN(C)N)c1cccc(F)c1
InChIKey: MGCNKRCWPMSQRS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 198.24, ALogP 1.32, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): COC(CN(C)N)c1ccc(F)cc1
InChIKey: FIOQNQHXHNXZEJ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 198.24, ALogP 1.32, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): COC(CN(C)N)c1cccc(Cl)c1
InChIKey: FIFKCBGXUZUMDO-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 214.7, ALogP 1.83, HBA 3, HBD 1, PSA 38.49, QED 0.61
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccccc3)cs2)C1
InChIKey: TYXGDELQOONTQQ-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 37840 nM (pChEMBL 4.420000076293945)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccccc3)cs2)C1
InChIKey: TYXGDELQOONTQQ-QJGCXADHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 38610 nM (pChEMBL 4.409999847412109)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): Cn1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
InChIKey: MFRGGAROFRXKRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.15, ALogP 2.08, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): COc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O
InChIKey: QPZURRPXZSPBJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 257.25, ALogP 1.32, HBA 6, HBD 3, PSA 109.94, QED 0.64
Compound (SMILES): COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
InChIKey: DINPOPQNCDTVPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 271.28, ALogP 1.33, HBA 7, HBD 2, PSA 99.08, QED 0.73
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4cc(Br)c(C(=O)[C@H](Cc5ccccc5)C(=O)O)c(Br)c4)n3)cc12
InChIKey: GNHGGGIKJQDMFD-QFIPXVFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 705.38, ALogP 8.73, HBA 6, HBD 2, PSA 117.7, QED 0.12
Compound (SMILES): CCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: BKPFVUCQPXAMRL-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 661.66, ALogP 2.92, HBA 9, HBD 4, PSA 200.08, QED 0.12
Compound (SMILES): Cl.Cn1c(=O)[nH]c2c([nH]c(=O)n2C)c1=N
InChIKey: QNNJWRQCDFPIQY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 195.18, ALogP -1.63, HBA 5, HBD 3, PSA 99.43, QED 0.47
Compound (SMILES): COC(CN(C)N)c1ccc(Cl)cc1
InChIKey: KFJUCVCSJFIEST-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 214.7, ALogP 1.83, HBA 3, HBD 1, PSA 38.49, QED 0.61
Compound (SMILES): COC(CN(C)N)c1cccc(C)c1
InChIKey: HNPYNQQNROHHQT-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 194.28, ALogP 1.49, HBA 3, HBD 1, PSA 38.49, QED 0.58
Compound (SMILES): COc1cccc(C(CN(C)N)OC)c1
InChIKey: YFDUTQOSEZMESQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 210.28, ALogP 1.19, HBA 4, HBD 1, PSA 47.72, QED 0.59
Compound (SMILES): COc1ccc(C(CN(C)N)OC)cc1
InChIKey: DBSPMHVTUFGFLI-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 210.28, ALogP 1.19, HBA 4, HBD 1, PSA 47.72, QED 0.59
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
InChIKey: LLGDPTDZOVKFDU-XUHJSTDZSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1b NS4B
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 869.84, ALogP 6.3, HBA 11, HBD 4, PSA 198.38, QED 0.14
Compound (SMILES): CC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: POMUQBXQWHZPLX-WPRPVWTQSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 261.33, ALogP 0.74, HBA 5, HBD 3, PSA 91.06, QED 0.76
Compound (SMILES): COc1cc(-c2ccc(C=O)c(O)c2)cc(OC)c1O
InChIKey: ULBXDIXNJKQEBL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 274.27, ALogP 2.59, HBA 5, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1NC1CCCC1
InChIKey: WCBURNWVRFRXTK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.67, ALogP 2.39, HBA 5, HBD 1, PSA 80.95, QED 0.5
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccccc3O)c12
InChIKey: SPCDTCWCGHTEOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): Nc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: LYIJURYCZAIAPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.54
Compound (SMILES): Nc1cccc(-c2n[nH]c3ncnc(N)c23)c1
InChIKey: VKOYIBJFFMYOHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.54
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: RVPXAELUZDRFLN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.23, ALogP 1.51, HBA 6, HBD 2, PSA 123.62, QED 0.53
Compound (SMILES): NNc1nc2ccc(F)cc2s1
InChIKey: QODXZESJVXQCSC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 183.21, ALogP 1.72, HBA 4, HBD 2, PSA 50.94, QED 0.52
Compound (SMILES): COc1ccc(C(CN(C)N)OC)c(OC)c1OC
InChIKey: GCNVHNYVEUCBAT-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.33, ALogP 1.21, HBA 6, HBD 1, PSA 66.18, QED 0.59
Compound (SMILES): COC(CN(C)N)c1cccc2ccccc12
InChIKey: COFSUSWVAOUKIZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 38.49, QED 0.65
Compound (SMILES): COC(CN(C)N)c1ccc2ccccc2c1
InChIKey: YJWVUCNSIKDYHG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 38.49, QED 0.65
Compound (SMILES): CN(N)Cc1ccccc1
InChIKey: FTBYHABJPALDSP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 136.2, ALogP 0.99, HBA 2, HBD 1, PSA 29.26, QED 0.49
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](C4CC4)[C@@H](O)C3)c[nH]c12
InChIKey: MYDHUPSLZCMZAF-MNOVXSKESA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 273.34, ALogP 0.74, HBA 5, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): C=C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: OMVNLSLVNNFTNY-WPRPVWTQSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 259.31, ALogP 0.52, HBA 5, HBD 3, PSA 91.06, QED 0.7
Compound (SMILES): C=CC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: ODBPJJXCZYWWCZ-ONGXEEELSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 273.34, ALogP 0.91, HBA 5, HBD 3, PSA 91.06, QED 0.72
Compound (SMILES): COc1cc(-c2ccc(C)c(O)c2)cc(OC)c1O
InChIKey: KPXVWEBCXOWBOO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.29, ALogP 3.09, HBA 4, HBD 2, PSA 58.92, QED 0.89
Compound (SMILES): COc1cc(-c2cc(F)cc(F)c2)cc(OC)c1O
InChIKey: HDJWHOLCWKCDKO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.24, ALogP 3.35, HBA 3, HBD 1, PSA 38.69, QED 0.93
Compound (SMILES): COc1cc(-c2ccc(F)cc2F)cc(OC)c1O
InChIKey: URNOQHYTBWKVTN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 266.24, ALogP 3.35, HBA 3, HBD 1, PSA 38.69, QED 0.93
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c12
InChIKey: LAMQNMITGABMLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.23, ALogP 1.51, HBA 6, HBD 2, PSA 123.62, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2cccnc2)c2c(N)ncnc21
InChIKey: ZGFXAJBFDCMHTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 254.3, ALogP 2.05, HBA 6, HBD 1, PSA 82.51, QED 0.76
Compound (SMILES): CC(C)n1nc(-c2cncnc2)c2c(N)ncnc21
InChIKey: UAKWDILRCZKWFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.29, ALogP 1.45, HBA 7, HBD 1, PSA 95.4, QED 0.74
Compound (SMILES): NNc1nc2ccc(Cl)cc2s1
InChIKey: JBAIRAQEQLLZMN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 199.67, ALogP 2.24, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KQTBMWSEIIBSGS-KDWADUSMSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 609.77, ALogP 3.26, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KQTBMWSEIIBSGS-SLHNNEBYSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 609.77, ALogP 3.26, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: BOOCCBUATVVXCL-FCHANPDASA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki < 19 nM (pChEMBL 7.7210001945495605)
Descriptors: MW 573.74, ALogP 2.54, HBA 5, HBD 4, PSA 119.64, QED 0.39
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2
InChIKey: GPONHWSDHNCYFZ-JSGCOSHPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 261.32, ALogP 1.75, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CC(CNN)c1ccccc1
InChIKey: CKEKULWTUGAESO-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 150.22, ALogP 1.25, HBA 2, HBD 2, PSA 38.05, QED 0.5
Compound (SMILES): CC(CN(C)N)c1ccccc1
InChIKey: ZPEWGYIHJYQNTO-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 164.25, ALogP 1.6, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): COc1ccc(C(C)(O)CN(C)N)cc1
InChIKey: NQHNXPQVCNUHIY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 210.28, ALogP 0.71, HBA 4, HBD 2, PSA 58.72, QED 0.57
Compound (SMILES): C#C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: IONFIEUZJJCGOS-WPRPVWTQSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 257.3, ALogP -0.03, HBA 5, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): CC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
InChIKey: POMUQBXQWHZPLX-WCBMZHEXSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 261.33, ALogP 0.74, HBA 5, HBD 3, PSA 91.06, QED 0.76
Compound (SMILES): COc1cc(-c2ccc(F)c(F)c2)cc(OC)c1O
InChIKey: NEQYISUFGBAHQA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 266.24, ALogP 3.35, HBA 3, HBD 1, PSA 38.69, QED 0.93
Compound (SMILES): COc1cc(-c2cccc(OC)c2F)cc(OC)c1O
InChIKey: JNBLBZWTQYVWFG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 278.28, ALogP 3.22, HBA 4, HBD 1, PSA 47.92, QED 0.93
Compound (SMILES): COc1cc(-c2cccc(O)c2F)cc(OC)c1O
InChIKey: FTLJIGHUOCZYTM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 264.25, ALogP 2.92, HBA 4, HBD 2, PSA 58.92, QED 0.89
Compound (SMILES): CC(C)n1nc(-c2cc(C=O)co2)c2c(N)ncnc21
InChIKey: CDJSZJDGHKEHCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.28, ALogP 2.06, HBA 7, HBD 1, PSA 99.83, QED 0.73
Compound (SMILES): Nc1ncnc2[nH]nc(C3CCc4ccccc4C3)c12
InChIKey: VTESNCUIXXLASG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 265.32, ALogP 2.21, HBA 4, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc4ccccc4c3)c12
InChIKey: LQRSFPTVTRTRMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): NNc1nc2c(Cl)cccc2s1
InChIKey: VATAQQYXLCOZEX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.67, ALogP 2.24, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: WYYYIYXYBQGPMC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C1(C)COC(O2)O1
InChIKey: GGURJTHKBIQYLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 387.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 265.26, ALogP 1.73, HBA 5, HBD 1, PSA 66.02, QED 0.88
Compound (SMILES): c1cc(-c2cc(C3CCNCC3)n[nH]2)ccn1
InChIKey: VXNHTGWDWVCFSI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 228.3, ALogP 1.94, HBA 3, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
InChIKey: HNZGNBCVBQTPNR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 254.25, ALogP 1.2, HBA 5, HBD 3, PSA 109.58, QED 0.65
Compound (SMILES): O=c1[nH]cnc2cc3[nH]ncc3cc12
InChIKey: QNCOUBPRJGAMNN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 186.17, ALogP 0.8, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): OCCNc1ccc2ncc(-c3ccc(Cl)cc3)n2n1
InChIKey: AYAJJUVNWAHPSY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 288.74, ALogP 2.45, HBA 5, HBD 2, PSA 62.45, QED 0.77
Compound (SMILES): COc1cc(-c2cccc(O)c2)cc(OC)c1O
InChIKey: OPADYWJSAHKMJR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 246.26, ALogP 2.78, HBA 4, HBD 2, PSA 58.92, QED 0.87
Compound (SMILES): COc1cc(-c2ccc(C(=O)O)cc2)cc(OC)c1O
InChIKey: CXBQXNSLQFJUEA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase after 30 mins by Lineweaver-Burke double reciprocal plot analysis
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 274.27, ALogP 2.77, HBA 4, HBD 2, PSA 75.99, QED 0.9
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)c1
InChIKey: IPDAFAFOOCIFDG-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.46, ALogP 6.17, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: LVOBTCONHRNJJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.47, ALogP 4.01, HBA 8, HBD 2, PSA 117.18, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1
InChIKey: ICPHLXAHKNXIGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.39, ALogP 3.62, HBA 8, HBD 2, PSA 115.88, QED 0.47
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1F
InChIKey: MNJNKKYCZKBVRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 301.33, ALogP 2.8, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: ZBTLTVIYBHYEHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 303.75, ALogP 3.02, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N
InChIKey: JDOVRLNHIYWZKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.35, ALogP 2.25, HBA 7, HBD 2, PSA 104.87, QED 0.72
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(C)CO
InChIKey: KAANTKMOHHINMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.43, ALogP 2.46, HBA 8, HBD 3, PSA 111.11, QED 0.62
Compound (SMILES): Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: ZHBTZVAVYLOIKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.36, ALogP 2.48, HBA 7, HBD 3, PSA 115.87, QED 0.49
Compound (SMILES): C=CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: STUXLJREBRDEOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 301.35, ALogP 3.41, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: CBWWAMHIIZVQTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 303.37, ALogP 3.81, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3occc3c2)c2c(N)ncnc21
InChIKey: AULCRCVNIWNUTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 293.33, ALogP 3.4, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3occc3c1)nn2C1CCCC1
InChIKey: IVPZQVJSLCFTTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.37, ALogP 3.94, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3nonc3c2)c2c(N)ncnc21
InChIKey: CYKWMIZUFXPHFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 295.31, ALogP 2.19, HBA 8, HBD 1, PSA 108.54, QED 0.6
Compound (SMILES): Nc1ncnc2c([C@@H]3N[C@H](CSCc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: FMPORPLMRXTYNC-UOJCXKCYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Binding affinity to His-tagged Vibrio cholerae recombinant MTAN expressed in Escherichia coli B21
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 371.47, ALogP 1.21, HBA 7, HBD 5, PSA 120.08, QED 0.46
Compound (SMILES): Nc1ncnc2c([C@@H]3N[C@H](CSc4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: FYNHVLXSUCFVCL-JMGFVUJMSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Binding affinity to His-tagged Vibrio cholerae recombinant MTAN expressed in Escherichia coli B21
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.88, ALogP 1.72, HBA 7, HBD 5, PSA 120.08, QED 0.43
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SCc2ccc(Cl)cc2Cl)cc1
InChIKey: HUKZDWYGTQBINW-UFFVCSGVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.79, ALogP 7.41, HBA 5, HBD 1, PSA 97.51, QED 0.14
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccc(Cl)cc2Cl)cc1
InChIKey: PZZYZQBAFCHSTF-UFFVCSGVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.34, ALogP 6.9, HBA 5, HBD 1, PSA 97.51, QED 0.15
Compound (SMILES): COC(=O)Nc1ccccc1C(=O)n1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: VZKISJPGSMVABO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.34, ALogP 0.36, HBA 7, HBD 2, PSA 137.56, QED 0.82
Compound (SMILES): O=c1c2ccccc2nc(-c2sc(Nc3ccc(Cl)cc3)nc2-c2ccccc2)n1-c1ccc(Cl)cc1
InChIKey: WKFSZIHCDQMHOB-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of PMA-induced transcriptional activation treated 24 hrs before PMA challenge by luciferase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 541.46, ALogP 8.23, HBA 6, HBD 1, PSA 59.81, QED 0.24
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C)nnn4-5)CC3)cccc2n1
InChIKey: FFCUBEJNESQWBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 440.55, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1cn2c(n1)COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: HEHHNIMMUJHLIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 439.56, ALogP 4.29, HBA 6, HBD 0, PSA 46.42, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nc(C)c(C)n4-5)CC3)cccc2n1
InChIKey: VGJMSZYBBPAAOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 453.59, ALogP 4.6, HBA 6, HBD 0, PSA 46.42, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3C(=O)CC4(CCCC4)CC3=O)(c3ccccc3)O2)CC1
InChIKey: MZMIENIIBMNHDS-OOWIMERYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 533.67, ALogP 3.8, HBA 7, HBD 0, PSA 71.55, QED 0.5
Compound (SMILES): Cc1ccc(F)c(Nc2nccc(-c3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: RQQPWZPNFCJSRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.4, ALogP 2.98, HBA 5, HBD 2, PSA 97.97, QED 0.75
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)ccc2[nH]ncc12
InChIKey: BDKLBVUOSJBBMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.36, ALogP 4.56, HBA 3, HBD 1, PSA 54.98, QED 0.53
Compound (SMILES): Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1
InChIKey: WMBYJVXSANGBLN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.41, ALogP 3.94, HBA 6, HBD 3, PSA 102.31, QED 0.63
Compound (SMILES): CC(C)n1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
InChIKey: ZLMVXCGWUJXFNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): C[C@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-SSDOTTSWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): C[C@@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-ZETCQYMHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCC1
InChIKey: VEORWCZDRQSGJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 315.76, ALogP 3.16, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1N
InChIKey: ZTQOHJNXDAUMOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 324.39, ALogP 2.78, HBA 7, HBD 2, PSA 104.87, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cccc(CO)c2)c2c(N)ncnc21
InChIKey: ONSFTNRYQCNAAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 283.34, ALogP 2.15, HBA 6, HBD 2, PSA 89.85, QED 0.77