lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: IVQJCRPENRVNSX-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 426.41, ALogP -0.3, HBA 9, HBD 4, PSA 148.41, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCn4ccnc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MPDKCFZRMLJWQC-CDJKEZFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 412.41, ALogP -1.59, HBA 11, HBD 4, PSA 166.23, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccncc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NYSHNRMXEXEACQ-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 409.41, ALogP -1.04, HBA 10, HBD 4, PSA 161.3, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YIIYLKAZVVQVHZ-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 424.42, ALogP -0.73, HBA 10, HBD 5, PSA 168.64, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4cccnc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BFIXXJPTBZXBSK-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.41, ALogP -1.04, HBA 10, HBD 4, PSA 161.3, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FELDORDUXYSUKS-BITNSZHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 423.43, ALogP -0.85, HBA 10, HBD 5, PSA 174.43, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCSCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GJOQEINPYFPVGM-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 447.52, ALogP -1.44, HBA 11, HBD 4, PSA 151.65, QED 0.41
Compound (SMILES): CCCCCC#Cc1nc(N)c2ncn(C3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: CXZRALAESZDRAF-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenylate cyclase via Adenosine A1 receptor in rat fat cell membranes
Measurement: IC50 = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 402.46, ALogP 0.1, HBA 9, HBD 4, PSA 148.41, QED 0.39
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: OUNUAAZXFANVEB-IPCZQBQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.43, ALogP 1.18, HBA 8, HBD 4, PSA 112.66, QED 0.6
Compound (SMILES): CCCC/C=C\c1nc(N)c2ncn(C3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: UWLLGYMGKGHTKE-VNQJOJJRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Vasorelaxation as Adenosine A2A receptor activity in rat aorta
Measurement: EC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.44, ALogP 0.37, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): CCCCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JHIMHVBCQIZHLQ-VTRSQVMYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.41, ALogP 0.14, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CCNc1nc(C#Cc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OVWITDYOKXEQLX-WLEDDMDJSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 0.27, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: DUVUQYFYWUDDPW-UKDPARRBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 399.41, ALogP -0.23, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: BOZPDAHEDOGGOU-SHQIVCLASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.63
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: ZBKGVYYUEQPQPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat cerebellum membranes pre-incubated for 10 mins before addition of [3H]AEA substrate in presence of ethyl alcohol by liquid scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.41, ALogP 4.33, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIKey: IKNOZZKXIDSTRN-PXLJZGITSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 678.83, ALogP 6.53, HBA 7, HBD 4, PSA 152.76, QED 0.09
Compound (SMILES): COc1cc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)ccc1O
InChIKey: AUFLGMDRYAZLDI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Average Binding Constant for PCTK1; NA=Not Active at 10 uM
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIKey: RFCWHQNNCOJYTR-IRCAEPKSSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 766.97, ALogP 4.79, HBA 13, HBD 3, PSA 192.19, QED 0.11
Compound (SMILES): NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BLMHAOGGJQDPLX-TXDDJGQJSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 280.24, ALogP -2.49, HBA 9, HBD 4, PSA 162.4, QED 0.47
Compound (SMILES): CC(C)NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FKRVKZRCTXANDS-LBXNUOQPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Effective concentration for cAMP production in CHO-KI cells stably transfected with human adenosine A2B receptor cDNA
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): CCCCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JHIMHVBCQIZHLQ-VTRSQVMYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.41, ALogP 0.14, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: DUVUQYFYWUDDPW-UKDPARRBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.41, ALogP -0.23, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: ZBKGVYYUEQPQPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 296.41, ALogP 4.33, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Average Binding Constant for CAMKK2; NA=Not Active at 10 uM
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Average Binding Constant for CLK3; NA=Not Active at 10 uM
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Average Binding Constant for GAK; NA=Not Active at 10 uM
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Average Binding Constant for CLK2; NA=Not Active at 10 uM
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Average Binding Constant for RPS6KA2 (Kin.Dom. 1); NA=Not Active at 10 uM
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Average Binding Constant for PHkg2; NA=Not Active at 10 uM
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Average Binding Constant for CLK1; NA=Not Active at 10 uM
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28863.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Average Binding Constant for EPHB1; NA=Not Active at 10 uM
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Average Binding Constant for EPHA5; NA=Not Active at 10 uM
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Average Binding Constant for STK17B; NA=Not Active at 10 uM
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Average Binding Constant for CSNK1E; NA=Not Active at 10 uM
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Average Binding Constant for CLK4; NA=Not Active at 10 uM
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1; NA=Not Active at 10 uM
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Average Binding Constant for STK10; NA=Not Active at 10 uM
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2541.54 nM (pChEMBL 5.590000152587891)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(T315I); NA=Not Active at 10 uM
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(M351T); NA=Not Active at 10 uM
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UF33
Assay: Average Binding Constant for EPHA6; NA=Not Active at 10 uM
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Average Binding Constant for FRK; NA=Not Active at 10 uM
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  9510 nM (pChEMBL 5.021999835968018)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(Q252H); NA=Not Active at 10 uM
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(Y253F); NA=Not Active at 10 uM
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Average Binding Constant for EPHA8; NA=Not Active at 10 uM
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(H396P); NA=Not Active at 10 uM
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Average Binding Constant for MYLK2; NA=Not Active at 10 uM
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Average Binding Constant for ABL2; NA=Not Active at 10 uM
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Average Binding Constant for SLK; NA=Not Active at 10 uM
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Average Binding Constant for MAP4K5; NA=Not Active at 10 uM
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Average Binding Constant for TEK; NA=Not Active at 10 uM
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Average Binding Constant for EPHB4; NA=Not Active at 10 uM
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(E255K); NA=Not Active at 10 uM
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Serine/threonine-protein kinase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRP7
Assay: Average Binding Constant for STK36; NA=Not Active at 10 uM
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Average Binding Constant for EPHA3; NA=Not Active at 10 uM
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Average Binding Constant for LCK; NA=Not Active at 10 uM
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JI10
Assay: Average Binding Constant for STK3_m; NA=Not Active at 10 uM
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Average Binding Constant for STK4; NA=Not Active at 10 uM
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45