lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XZZXIYZZBJDEEP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity constant towards human recombinant Alpha-1B adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: UVJQIYZYQQKIAC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 278.42 nM (pChEMBL 6.550000190734863)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant towards human recombinant Alpha-1D adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: UVJQIYZYQQKIAC-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 247.91 nM (pChEMBL 6.610000133514404)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) assessed as inhibition of ATCh hydrolysis by Ellman method
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity against Alpha-1A adrenergic receptor was determined in isolated prostatic vas deferens tissue from rat
Measurement: Kd = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay in HEK-293 JumpIN-SLC6A2 cells (PubChem AID: 1745860)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for dopamine D4 receptor
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1648.92 nM (pChEMBL 5.78000020980835)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic affinity against Alpha-1B adrenergic receptor was determined in isolated spleen tissue from rat
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit the neurotransmitter serotonin-5-HT reuptake system using [3H]5-HT as radioligand
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 627.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman method
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic affinity against Alpha-1D adrenergic receptor was determined in isolated thoracic aorta from rat
Measurement: Kd = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic affinity against rat striatum Dopamine receptor D2
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay in presence of GSH
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin)
Measurement: IC50 = 26620 nM (pChEMBL 4.579999923706055)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonistic affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Binding affinity to GOT1 (unknown origin) assessed as dissociation constant by microscale thermophoresis assay
Measurement: Kd = 16540 nM (pChEMBL 4.78000020980835)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Noncompetitive inhibition of GOT1 (unknown origin) using aspartic acid as substrate assessed as inhibition constant by Michaelis-Menten equation based kinetic analysis
Measurement: Ki = 14740 nM (pChEMBL 4.829999923706055)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Noncompetitive inhibition of GOT1 (unknown origin) using alpha-Ketoglutaric acid as substrate assessed as inhibition constant by Michaelis-Menten equation based kinetic analysis
Measurement: Ki = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.NCC(CC(=O)O)c1c(Cl)cccc1Cl
InChIKey: BDLLFLRDXAZYLG-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.11, ALogP 2.51, HBA 2, HBD 2, PSA 63.32, QED 0.86
Compound (SMILES): Cl.NCC1(CC(=O)O)CCc2ccccc21
InChIKey: QHNVOAGFOFNXJC-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.26, ALogP 1.3, HBA 2, HBD 2, PSA 63.32, QED 0.78
Compound (SMILES): Cl.NCC1(CC(=O)O)CCc2cc(Cl)ccc21
InChIKey: FSFBRAQUYIXBCI-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.7, ALogP 1.96, HBA 2, HBD 2, PSA 63.32, QED 0.85
Compound (SMILES): Cl.NCC1(CC(=O)O)Cc2ccccc21
InChIKey: XSQWVKGRHOFRKV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 0.91, HBA 2, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): Br.CN1CCc2cc(O)c(O)cc2C1
InChIKey: DIOSEYVQKFBXID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 179.22, ALogP 1.09, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): Br.CN(O)S(=O)(=O)CCCN
InChIKey: WLDQJNBWOBNPFS-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 168.22, ALogP -1.01, HBA 4, HBD 2, PSA 83.63, QED 0.53
Compound (SMILES): Br.NCCCS(=O)(=O)N(O)Cc1ccccc1
InChIKey: HLAMCKDYKMHCML-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.32, ALogP 0.56, HBA 4, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): Br.NCCCS(=O)(=O)NO
InChIKey: QIMCMYIKVZQUMR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 154.19, ALogP -1.36, HBA 4, HBD 3, PSA 92.42, QED 0.44
Compound (SMILES): Br.CN1CCc2cc(O)c(O)cc2C1
InChIKey: DIOSEYVQKFBXID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 179.22, ALogP 1.09, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): Br.CN1CCc2cc(O)c(O)cc2C1
InChIKey: DIOSEYVQKFBXID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 179.22, ALogP 1.09, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): Br.CN1CCc2cc(O)c(O)cc2C1
InChIKey: DIOSEYVQKFBXID-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.22, ALogP 1.09, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIKey: FZRDTEBLFOXQQJ-UUASQNMZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 526.25, ALogP 6.39, HBA 4, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)S1
InChIKey: LIUMHWDLVMXFMN-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 408.25, ALogP 4.49, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)S1
InChIKey: ZHTWLVLIEMMKTH-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.26, ALogP 4.35, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)c(Br)c2)S1
InChIKey: XRRNIQCKBVEGDN-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.25, ALogP 5.37, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: FXNPEDAMRUWVAY-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.56, ALogP 4.52, HBA 3, HBD 1, PSA 57.58, QED 0.65
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)S1
InChIKey: RCUOMVATVBUDLP-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.25, ALogP 4.49, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CCOC(=O)CSc1nc(N)c2cc(OC)c(OC)cc2n1
InChIKey: UUGZQCQPRKVCRK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.37, ALogP 1.88, HBA 8, HBD 1, PSA 96.56, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: DAENPSRIWBYLLN-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.35, ALogP 4.75, HBA 4, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(-c3ccccc3)c2)S1
InChIKey: WLIHXGHRKYIGRZ-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.46, ALogP 5.26, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4Cc3ccccc3)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: NRKBJOURIBYOTP-FYBSXPHGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 518.66, ALogP 6.03, HBA 3, HBD 1, PSA 57.58, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CN)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: BZCJFGLOIONAEU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 568.14, ALogP 3.1, HBA 7, HBD 1, PSA 93.69, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNS(=O)(=O)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: BAKJPRTXUIRICM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 708.31, ALogP 4.12, HBA 8, HBD 1, PSA 113.84, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(=O)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: HRWSGXXDVUKRRF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 672.25, ALogP 4.57, HBA 7, HBD 1, PSA 96.77, QED 0.26
Compound (SMILES): O=C(Nc1cccnc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: QDVKRHSEGADNGG-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.49, ALogP 3.08, HBA 8, HBD 3, PSA 116.13, QED 0.43
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2C)C1
InChIKey: OOPTZAFRLNIAMD-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.56, ALogP 4.82, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): CCOC(=O)CSc1nc(N)c2c(C)c(C)sc2n1
InChIKey: MTIJJOSOEBIMHV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.41, ALogP 2.55, HBA 7, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): Cc1sc2nc(SCCc3ccccc3)nc(N)c2c1C
InChIKey: OKNYPWUDOXNGAB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 315.47, ALogP 4.23, HBA 5, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): Cc1sc2nc(SCC(=O)c3ccccc3)nc(N)c2c1C
InChIKey: AJWGYTGFJMEQHN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 329.45, ALogP 3.87, HBA 6, HBD 1, PSA 68.87, QED 0.45
Compound (SMILES): COc1cc2nc(SCCc3ccccc3)nc(N)c2cc1OC
InChIKey: SHDJVCKKSHMHIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.44, ALogP 3.56, HBA 6, HBD 1, PSA 70.26, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(F)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIKey: VHGUOSYDABBSLM-UUASQNMZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.35, ALogP 5.77, HBA 4, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): Cc1sc2nc(SC(C(=O)O)c3ccccc3)nc(N)c2c1C
InChIKey: QLZZOGBSALVRQZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.1, QED 0.55
Compound (SMILES): CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: NJKBQFTUKUHCGH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.38, ALogP 2.87, HBA 5, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): CCSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: ZCUWNFCCVTUAFI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 265.41, ALogP 3.26, HBA 5, HBD 1, PSA 51.8, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2)S1
InChIKey: WRYBFDMNVXHTMO-BKUYFWCQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 455.46, ALogP 6.28, HBA 4, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): Nc1nc(SCCO)nc2sc3c(c12)CCCC3
InChIKey: IDJZOVOTNARGJM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 281.41, ALogP 2.24, HBA 6, HBD 2, PSA 72.03, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: QVZUGQRQIVYFQX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.44, ALogP 2.81, HBA 7, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): CNCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIKey: XDPTYEGBWHMTMF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 582.17, ALogP 3.36, HBA 7, HBD 1, PSA 79.7, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: GBKAEAJGSOLAES-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 658.27, ALogP 4.93, HBA 7, HBD 1, PSA 79.7, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIKey: CXCDLXPYSUCCLQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 672.29, ALogP 5.28, HBA 7, HBD 0, PSA 70.91, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: HOENRQXILVCXIJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 672.29, ALogP 4.98, HBA 7, HBD 1, PSA 79.7, QED 0.18
Compound (SMILES): Cc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1
InChIKey: ILEFYRZSXVSFBH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 672.29, ALogP 5.24, HBA 7, HBD 1, PSA 79.7, QED 0.23
Compound (SMILES): COc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1
InChIKey: RDBXEODYTOMMBB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 688.29, ALogP 4.94, HBA 8, HBD 1, PSA 88.93, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: KAXBWGISEAJMID-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 692.71, ALogP 5.59, HBA 7, HBD 1, PSA 79.7, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)c(Cl)c5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: KJJHOXYCRFSKEX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 727.16, ALogP 6.24, HBA 7, HBD 1, PSA 79.7, QED 0.2
Compound (SMILES): CC(NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1
InChIKey: BBVCFWJIGUDZPJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 672.3, ALogP 5.49, HBA 7, HBD 1, PSA 79.7, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CN[C@@H](CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: CRCMNVQWPHBLNS-DHUJRADRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 688.29, ALogP 4.47, HBA 8, HBD 2, PSA 99.93, QED 0.22
Compound (SMILES): COC(=O)[C@H](NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1
InChIKey: TZLJXSAGEPCNMH-DIPNUNPCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 716.3, ALogP 4.65, HBA 9, HBD 1, PSA 106, QED 0.18
Compound (SMILES): COC(=O)[C@@H](NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1
InChIKey: TZLJXSAGEPCNMH-QNGWXLTQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 716.3, ALogP 4.65, HBA 9, HBD 1, PSA 106, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
InChIKey: ZUHOBSMGMHKNEZ-XIFFEERXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 770.82, ALogP 6.29, HBA 8, HBD 1, PSA 108.21, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
InChIKey: YWTPUEVGTJTTOF-YTTGMZPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 712.74, ALogP 4.91, HBA 7, HBD 1, PSA 98.98, QED 0.35