lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-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 = 18362.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIKey: RUJBDQSFYCKFAA-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 382.46, ALogP 4.44, HBA 6, HBD 0, PSA 61.64, QED 0.74
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-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 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-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 = 14946.5 nM (pChEMBL 4.829999923706055)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-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 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WQRHYEAKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: DZDXLXMWVSKJDH-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at CBR2 V361.35M mutant (unknown origin) expressed in HEK293T assessed as increase in ERK1/2 phosphorylation incubated for 7 mins by AlphaScreenSureFire method
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: OWPMENVYXDJDOW-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.39, ALogP 3.8, HBA 5, HBD 3, PSA 87.6, QED 0.67
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: Ki = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: ZPFXAOWNKLFJDN-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 = 197.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-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 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-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 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1
InChIKey: AGJBLWCLQCKRJP-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 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIKey: RUJBDQSFYCKFAA-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 382.46, ALogP 4.44, HBA 6, HBD 0, PSA 61.64, QED 0.74
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-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 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-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 = 3112.9 nM (pChEMBL 5.510000228881836)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8799.9 nM (pChEMBL 5.059999942779541)
Descriptors: MW 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WQRHYEAKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: DZDXLXMWVSKJDH-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at CBR2 V361.35M mutant (unknown origin) expressed in HEK293T assessed as increase in ERK1/2 phosphorylation incubated for 7 mins in presence of cannabidiol by AlphaScreenSureFire method
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: Ki = 7157 nM (pChEMBL 5.139999866485596)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 116.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-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 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: ZPFXAOWNKLFJDN-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 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-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 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-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 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-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 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-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 = 551.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1
InChIKey: AGJBLWCLQCKRJP-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 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-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 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-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 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIKey: RUJBDQSFYCKFAA-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 382.46, ALogP 4.44, HBA 6, HBD 0, PSA 61.64, QED 0.74
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-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 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3217 nM (pChEMBL 5.489999771118164)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-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 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WQRHYEAKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured after 10 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: DZDXLXMWVSKJDH-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at CBR2 A2827.36M mutant (unknown origin) expressed in HEK293T assessed as increase in ERK1/2 phosphorylation incubated for 7 mins by AlphaScreenSureFire method
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-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 membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: Ki = 8176 nM (pChEMBL 5.090000152587891)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-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 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-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 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: ZPFXAOWNKLFJDN-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 = 977.5 nM (pChEMBL 6.010000228881836)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3088.2 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-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 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-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 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1
InChIKey: AGJBLWCLQCKRJP-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 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-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 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-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 = 129.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIKey: RUJBDQSFYCKFAA-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 382.46, ALogP 4.44, HBA 6, HBD 0, PSA 61.64, QED 0.74
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-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 = 723.2 nM (pChEMBL 6.139999866485596)
Descriptors: MW 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
Target: Calmodulin (SINGLE PROTEIN), Bos taurus
UniProt: P62157
Assay: Binding affinity to bovine brain CaM by FTPFACE analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 27499.8 nM (pChEMBL 4.559999942779541)
Descriptors: MW 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WQRHYEAKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: DZDXLXMWVSKJDH-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at CBR2 A2827.36M mutant (unknown origin) expressed in HEK293T assessed as increase in ERK1/2 phosphorylation incubated for 7 mins in presence of cannabidiol by AlphaScreenSureFire method
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: Ki = 3482 nM (pChEMBL 5.460000038146973)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-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 = 5869.6 nM (pChEMBL 5.230000019073486)
Descriptors: MW 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-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 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: ZPFXAOWNKLFJDN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 3721.6 nM (pChEMBL 5.429999828338623)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2408.3 nM (pChEMBL 5.619999885559082)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-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 = 26260.9 nM (pChEMBL 4.579999923706055)
Descriptors: MW 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-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 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74