lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C(=O)O)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: VZEKRYBNAKTFQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 4.95, HBA 4, HBD 1, PSA 54.7, QED 0.54
Compound (SMILES): Cn1c(C(=O)NCc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: SQZHYASTMAIGQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.67, ALogP 6.18, HBA 4, HBD 1, PSA 46.5, QED 0.27
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: YVYQMYCCBJDVCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.64, ALogP 6.5, HBA 4, HBD 1, PSA 46.5, QED 0.28
Compound (SMILES): Cn1c(C(=O)N2CCOCC2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: OGDDOHQOIBQGBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.63, ALogP 4.72, HBA 5, HBD 0, PSA 46.94, QED 0.44
Compound (SMILES): C#CCNC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: JSXLPXFQNZANLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.59, ALogP 4.61, HBA 4, HBD 1, PSA 46.5, QED 0.39
Compound (SMILES): Cn1c(CO)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GRSNPHJETKIVDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.54, ALogP 4.74, HBA 4, HBD 1, PSA 37.63, QED 0.56
Compound (SMILES): Cn1c(CNCc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: HCEAUUMECSIZQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.68, ALogP 6.54, HBA 4, HBD 1, PSA 29.43, QED 0.25
Compound (SMILES): Cn1c(CNc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: BDELJWNINDTYLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 83.95 nM (pChEMBL 7.079999923706055)
Descriptors: MW 467.66, ALogP 6.86, HBA 4, HBD 1, PSA 29.43, QED 0.26
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccsc1
InChIKey: RBFAXCGIKFUXBC-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 249.34, ALogP 1.13, HBA 4, HBD 1, PSA 70.12, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1csc2ccccc12
InChIKey: RGOITLYLQBRTDW-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 299.4, ALogP 2.29, HBA 4, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cscn1
InChIKey: YTHBWDPTLWFAHV-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 250.33, ALogP 0.53, HBA 5, HBD 1, PSA 83.01, QED 0.85
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cccs1
InChIKey: HXXYRIGBWCPOLL-QXEWZRGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.33, ALogP 1.08, HBA 4, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc2ccccc12
InChIKey: ZWHIWEVIFANTLT-OBJOEFQTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 317.39, ALogP 2.23, HBA 4, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cscn1
InChIKey: CUPCYUWUZVDHKW-HGNGGELXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 268.32, ALogP 0.48, HBA 5, HBD 1, PSA 83.01, QED 0.86
Compound (SMILES): Cc1nc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cs1
InChIKey: KOBIEMDGJOBPDT-LSJOCFKGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 282.34, ALogP 0.78, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccccc2)n1
InChIKey: FXZKDUJFTODIHQ-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 344.42, ALogP 2.14, HBA 5, HBD 1, PSA 83.01, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccc(Cl)cc2)n1
InChIKey: GBIOGHVNJXDPTI-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.86, ALogP 2.8, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: QRKCVWGQETXBTO-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.41, ALogP 3.16, HBA 5, HBD 1, PSA 83.01, QED 0.78
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2cccs2)n1
InChIKey: NTCVWJJBXJNPGK-DLOVCJGASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.44, ALogP 2.2, HBA 6, HBD 1, PSA 83.01, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc2c(cc1Br)OCO2
InChIKey: NELULMBEPVQNFL-NHCYSSNCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.2, ALogP 1.51, HBA 5, HBD 1, PSA 88.58, QED 0.85
Compound (SMILES): Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
InChIKey: WSVACSSBUCFLCD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 421.92, ALogP 4.53, HBA 8, HBD 2, PSA 108.53, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)cc1
InChIKey: VYBKMQYOOUBJRG-XNRPHZJLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)c1
InChIKey: IMNMXRIDDYENFD-XNRPHZJLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccncc1
InChIKey: CEWXULHLBUPCIU-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccnc(Cl)c1
InChIKey: LIGOAIBKNPZYHD-YRGRVCCFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.77, ALogP 3.54, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1cccnc1
InChIKey: YNZDJAQJOUFZIH-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Inhibition of PAK5 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal His-6-tagged recombinant human PAK1 using peptide substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1
InChIKey: DWGBKURMOSNLJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of human recombinant PAK1 using KKRNRRLSVA as substrate assessed as inhibition constant preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.35, ALogP 1.22, HBA 7, HBD 2, PSA 102.74, QED 0.66
Compound (SMILES): Cc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1
InChIKey: RSIUBEYNBJJYTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of human recombinant PAK1 using KKRNRRLSVA as substrate assessed as inhibition constant preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 348.41, ALogP 2.15, HBA 7, HBD 2, PSA 102.74, QED 0.65
Compound (SMILES): CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1
InChIKey: NDZPPXQOOUNQTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant PAK4 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 337.39, ALogP 1.35, HBA 8, HBD 3, PSA 114.77, QED 0.62
Compound (SMILES): CC(C)(O)C#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1
InChIKey: MVGFFUCPMFAGBV-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 293.33, ALogP 1.52, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(-c2cnnn2C)cnc1N)c1cc(F)ccc1-n1nccn1
InChIKey: OEAYZBGGCSQPKK-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.39, ALogP 2.32, HBA 9, HBD 1, PSA 109.56, QED 0.57
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: RZEJOJRZSRSZQC-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.43, ALogP 3.23, HBA 8, HBD 1, PSA 96.67, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: XBXOMFZIVJWVNU-FBHSLPMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 433.58, ALogP 4.21, HBA 5, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: VMHFOEGLSKKEQT-IYXIZZNPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 447.6, ALogP 4.52, HBA 5, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: OCDCTMROVJZCQS-FBHSLPMESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.59, ALogP 3.91, HBA 6, HBD 3, PSA 87.14, QED 0.53
Compound (SMILES): CCc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: MBASDDOGNAPLJY-AVJFOWIRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 461.63, ALogP 4.77, HBA 5, HBD 3, PSA 74.25, QED 0.47
Compound (SMILES): CCc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: DFVXRWSFKFUTBL-UWHHFBIGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 462.62, ALogP 4.17, HBA 6, HBD 3, PSA 87.14, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2sc(C3CC3)nc21
InChIKey: YJURNCATOSDYAI-IYXIZZNPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 474.63, ALogP 4.48, HBA 6, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2sc(-c3ccc(F)cc3)nc21
InChIKey: HHXPKPNUSUKOKK-YIPGRGJBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 527.67, ALogP 6.01, HBA 5, HBD 3, PSA 74.25, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2sc(-c3ccc(F)cc3)nc21
InChIKey: AHGPIPADZZLPDD-XVOBZGQLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 8.78 nM (pChEMBL 8.0600004196167)
Descriptors: MW 528.65, ALogP 5.41, HBA 6, HBD 3, PSA 87.14, QED 0.3
Compound (SMILES): O=C(Cn1cccn1)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: RJWXWUDJWASGPX-TUNNFDKTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.48, ALogP 2.31, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)n1cccn1
InChIKey: BCNXERGQHXCNKJ-FBEWHJACSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 405.5, ALogP 2.87, HBA 6, HBD 3, PSA 92.07, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: OARXYWDYXBWAPJ-UYBVGCJSSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 436.58, ALogP 3.86, HBA 6, HBD 4, PSA 100.27, QED 0.45
Compound (SMILES): C[C@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: OARXYWDYXBWAPJ-CNWYBHPASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 436.58, ALogP 3.86, HBA 6, HBD 4, PSA 100.27, QED 0.45
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: MVFBAUBSQIGJEG-ZZLPTCMGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 450.61, ALogP 4.25, HBA 6, HBD 4, PSA 100.27, QED 0.41
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: XLDDFJXVCJYSBN-JVNMPXIPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 464.64, ALogP 4.64, HBA 6, HBD 4, PSA 100.27, QED 0.37
Compound (SMILES): CC(C)[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: CPVGCMLIKUWWGY-XWVZOOPGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.64, ALogP 4.5, HBA 6, HBD 4, PSA 100.27, QED 0.39
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-1 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): Nc1nc2c(s1)CC[C@@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-XFGYDDDFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: JCWSKAVOGRUMKE-FBHSLPMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 462.62, ALogP 4.18, HBA 6, HBD 4, PSA 100.27, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCCC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: IUFKANFNYRZBLU-IYXIZZNPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 476.65, ALogP 4.57, HBA 6, HBD 4, PSA 100.27, QED 0.39
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(Cl)c3)N2)cc1
InChIKey: QUHYZTPYTSFVJN-DZCCDHAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.04, ALogP 4.44, HBA 6, HBD 4, PSA 100.27, QED 0.42
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(F)c3)N2)cc1
InChIKey: ATLWECXBGAOLBY-DZCCDHAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.58, ALogP 3.93, HBA 6, HBD 4, PSA 100.27, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(F)cc3)N2)cc1
InChIKey: DBVZZXXHSUGYMD-DZCCDHAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 466.58, ALogP 3.93, HBA 6, HBD 4, PSA 100.27, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: HMWUTLVINMJYPK-JZJXAQOMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 449.58, ALogP 3.19, HBA 7, HBD 4, PSA 113.16, QED 0.46
Compound (SMILES): O=C1C(=O)N(C/C=C/c2ccccc2)c2ccc(Cl)cc21
InChIKey: JZTZWMZBZSMQNT-QPJJXVBHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.74, ALogP 3.58, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: BMIQFAZFVXOTTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.41, ALogP 1.99, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): O=C1C(=O)N(CCc2ccccc2)c2ccccc21
InChIKey: XICVNIWRISOITG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 251.28, ALogP 2.46, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C1C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21
InChIKey: LCVZSSKWPJEOMX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 285.73, ALogP 3.11, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21
InChIKey: XMGYGDOAQMLZAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.18, ALogP 3.22, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1cc(Br)c2c(c1)C(=O)C(=O)N2
InChIKey: NPDJRIGMWAQKTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Competitive inhibition of human ALDH1A1 using propionaldehyde as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 240.06, ALogP 1.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): CCCCCN1C(=O)C(=O)c2ccccc21
InChIKey: UGVPQGQPUANQSX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 217.27, ALogP 2.41, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIKey: GGXZCVYJRFSCPS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: RLYRYNOLBHPGJN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 379.42, ALogP 1.72, HBA 6, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Br)cc21
InChIKey: JUFWGKXXYTUEDA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 458.31, ALogP 2.48, HBA 6, HBD 0, PSA 62.32, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccc(F)cc1
InChIKey: FRPNFGHTQYYASS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 502.58, ALogP 4.62, HBA 7, HBD 2, PSA 101.8, QED 0.3
Compound (SMILES): O=C(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccc(Br)cc1
InChIKey: KEFIPKHDSKXZAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 527.43, ALogP 5.7, HBA 6, HBD 2, PSA 84.73, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: FTXITPMILOVEEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 481.54, ALogP 5.46, HBA 6, HBD 3, PSA 96.76, QED 0.27
Compound (SMILES): N=C(Nc1cccc(OCC(O)c2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: ZCTCFQXRJWOQIL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 462.6, ALogP 5.8, HBA 6, HBD 5, PSA 101.22, QED 0.17
Compound (SMILES): N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: FJVFGYSUSVNZDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.6, ALogP 6.14, HBA 6, HBD 4, PSA 90.22, QED 0.14
Compound (SMILES): N=C(Nc1cccc(OCCCOc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: QJOVJFHRYTXJLC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.63, ALogP 6.53, HBA 6, HBD 4, PSA 90.22, QED 0.12
Compound (SMILES): N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: XOPUOZGTJJXXTH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.64, ALogP 6.02, HBA 5, HBD 5, PSA 83.79, QED 0.12
Compound (SMILES): N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1
InChIKey: RWYJTZOFPFOVAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.64, ALogP 6.02, HBA 5, HBD 5, PSA 83.79, QED 0.12
Compound (SMILES): CCN(CCc1ccc(NC(=N)c2cccs2)cc1)Cc1cccc(NC(=N)c2cccs2)c1
InChIKey: ZAOJVZLLICOZMJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 487.7, ALogP 6.75, HBA 5, HBD 4, PSA 75, QED 0.15
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)ccc12
InChIKey: CSRILHQQIZBCJJ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in CHO cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 312.12, ALogP 2.65, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): COc1ccccc1/C=C/c1ccc(OC)c(OC)c1
InChIKey: QIDRNDIVTIDSSU-CSKARUKUSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2OC)cc1OC
InChIKey: NDXGNBBSRNNYTQ-CSKARUKUSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: YFNAWXNNZMEZKQ-FNORWQNLSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(OC)c(OC)c2)c1
InChIKey: QDLVMDKNRHBSHC-FNORWQNLSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cccc2OC)cc1OC
InChIKey: KZUDUWWPWHQSSL-CSKARUKUSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)c(OC)c2OC)cc1OC
InChIKey: VBMOJZPXLYHFBT-SOFGYWHQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/c1ccc(OC)c(OC)c1
InChIKey: JXLMETXAOBEHRY-SOFGYWHQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1cc(OC)c(/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: LSQPUVCJVISSDF-SOFGYWHQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cccc2OC)c(OC)c1
InChIKey: ATUGWMZMPPCPIP-PKNBQFBNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
InChIKey: KCEBLEVIKCWQMU-JNSHFYNHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.44, ALogP 4.15, HBA 8, HBD 3, PSA 139.47, QED 0.44
Compound (SMILES): O=C(N1CCCCC1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: JANZPYBUCSVYKY-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of human APT1
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 362.43, ALogP 3.02, HBA 5, HBD 1, PSA 71.25, QED 0.78
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1
InChIKey: AEENEMOEBJOKGN-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHh in mouse NIH3T3 cells assessed as Gli activation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.56, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C
InChIKey: POERAARDVFVDLO-QGZVFWFLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of radio-labeled smoothened agonist from mouse Smo by radio-ligand competition binding assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 3.42, HBA 7, HBD 1, PSA 78.27, QED 0.66
Compound (SMILES): CCOc1cc2occ(-c3nc(C)cs3)c(=O)c2cc1CC
InChIKey: RSUBSFUTPHFLEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.39, ALogP 4.19, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: JXDZUMSPMQUVIA-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: RNSBXSZLWYVTLA-MOROJQBDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.44, ALogP -0.57, HBA 10, HBD 5, PSA 160.44, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: REYVJXXPFHKIOC-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.54, ALogP 1.02, HBA 10, HBD 5, PSA 160.44, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(NC)nc32)[C@H](O)[C@@H]1O
InChIKey: ZKLXTXSQNULGEI-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.43, ALogP -0.41, HBA 10, HBD 5, PSA 146.45, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: PSGHMUQNICYTNJ-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.46, ALogP -0.39, HBA 10, HBD 4, PSA 137.66, QED 0.52
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3Cl)c(F)c2)nc1C(N)=O
InChIKey: YAPDIPJFHJVLDC-JTQLQIEISA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.86, ALogP 4.51, HBA 4, HBD 2, PSA 106.17, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ABCKZNSVBLCRMS-AWEZNQCLSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 5082 nM (pChEMBL 5.289999961853027)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ZSLCIFACVMMVCF-HNNXBMFYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38