lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 185.07, ALogP -1.49, HBA 4, HBD 4, PSA 130.08, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity tested at cloned rat mGluR2 receptor expressed in Chinese Hamster Ovary (CHO) cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human recombinant muscarinic M2 receptor expressed in CHO cells after 1 to 1.5 hrs by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-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 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIKey: HZZVJAQRINQKSD-PBFISZAISA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Compound was evaluated for beta-lactamase inhibition activity of Escherichia coli after 15 min of pre-incubation with the enzyme at 37 degree C
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B-adrenoceptor
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-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 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of His6-tagged recombinant full length p300 (unknown origin) expressed in baculovirus infected insect Sf21 cells using [3H]acetyl-CoA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 receptor expressed in HEK 293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): N=C(N)NCCN1CCCCCCC1
InChIKey: ACGDKVXYNVEAGU-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 198.31, ALogP 0.74, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-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 358.46, ALogP 1.43, HBA 5, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: AQNDDEOPVVGCPG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): c1ccc(CC2=NCCN2)cc1
InChIKey: JIVZKJJQOZQXQB-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 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B assessed as inhibition of ethidium bromide efflux dose response curve based fluorometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): CNCCc1ccc(O)c(O)c1
InChIKey: NGKZFDYBISXGGS-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR5b in rat
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-HZLVTQRSSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey: ZZIALNLLNHEQPJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 185.07, ALogP -1.49, HBA 4, HBD 4, PSA 130.08, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Tested for the agonistic activity against Metabotropic glutamate receptor 1
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human recombinant muscarinic M1 receptor expressed in CHO cells after 1 to 1.5 hrs by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIKey: HZZVJAQRINQKSD-PBFISZAISA-N
Target: Beta-lactamase OXA-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P13661
Assay: Inhibitory activity against Beta-lactamase type OXA1 (penicillinase) from Escherichia coli OXA1 using ampicillin (40 uM) as a substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2C-adrenoceptor
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 catalytic domain (unknown origin) using N-terminal histone H3 substrate by radiometric filter binding assay in presence of [3H]acetyl-CoA
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGluR4 receptor expressed HEK293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): N=C(N)NCCN1CCCCCCC1
InChIKey: ACGDKVXYNVEAGU-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 198.31, ALogP 0.74, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-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 358.46, ALogP 1.43, HBA 5, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: AQNDDEOPVVGCPG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): c1ccc(CC2=NCCN2)cc1
InChIKey: JIVZKJJQOZQXQB-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 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: IC50 = 4152 nM (pChEMBL 5.380000114440918)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Mus musculus
UniProt: P47743
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR8 in mouse
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 (unknown origin)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.07, ALogP -1.49, HBA 4, HBD 4, PSA 130.08, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Tested for the agonistic activity against Metabotropic glutamate receptor 5
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-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 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIKey: HZZVJAQRINQKSD-PBFISZAISA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Beta-lactamase type TEM2 (penicillinase) from Escherichia coli TEM2 using penicillin G (40 uM) as a substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of Tip60 (unknown origin)
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGluR6 receptor expressed HEK293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): O=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ILIAIJBQDWEDLF-CYFREDJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 458.56, ALogP 4.38, HBA 5, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ILIAIJBQDWEDLF-DVECYGJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 458.56, ALogP 4.38, HBA 5, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: YWGKJZDMSJRNNY-KNQAVFIVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 449.55, ALogP 3.76, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: YWGKJZDMSJRNNY-UGKGYDQZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 449.55, ALogP 3.76, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: ZQUKOOKWYJWUNL-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 449.58, ALogP 4.61, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: BAHKOJQJPOYSCN-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.56, ALogP 4.25, HBA 5, HBD 3, PSA 108.39, QED 0.44
Compound (SMILES): CCc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: QNAFAZZAFRTFMZ-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 464.59, ALogP 4.83, HBA 5, HBD 2, PSA 88.52, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C(F)(F)F)C(=O)O
InChIKey: QJFOISIWMUDNQL-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.53, ALogP 5.28, HBA 5, HBD 2, PSA 88.52, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1Cl)C(=O)O
InChIKey: QRPJKDFOVPEXGU-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 470.98, ALogP 4.92, HBA 5, HBD 2, PSA 88.52, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)c1
InChIKey: ZKMGCRAOUHROOG-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.56, ALogP 4.27, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): COc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: MHYPUQIQKQUZDY-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 466.56, ALogP 4.27, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1cccc(C)c1)C(=O)O
InChIKey: WIMKUMQZGRXRCD-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 450.56, ALogP 4.57, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: MIEQINSUANMKFC-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 436.53, ALogP 4.26, HBA 5, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CSc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: MAEKAQMLARCSLM-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.6, ALogP 4.98, HBA 5, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: JTCMVYSMLZJQND-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 435.55, ALogP 4.3, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: JTCMVYSMLZJQND-JOCHJYFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.55, ALogP 4.3, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: YOCZOOZCVZXRAC-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 433.46, ALogP 2.78, HBA 5, HBD 3, PSA 131.61, QED 0.45
Compound (SMILES): CSC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: OLVXVGXCNIFBSO-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.51, ALogP 3.87, HBA 5, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: PHPCFJVLGBHXOH-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 4.7, HBA 4, HBD 2, PSA 88.52, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: DBYCWPJPDHXTCI-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 436.53, ALogP 4.26, HBA 5, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CSc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: UBEMWTOJVKGDNS-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 466.63, ALogP 5.29, HBA 5, HBD 2, PSA 79.29, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CS(=O)(=O)c2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: OBEUKOHYPUKGHH-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 484.6, ALogP 3.66, HBA 6, HBD 2, PSA 113.43, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccc(C)cc1)C(=O)O
InChIKey: AWCROMSVMVSQMC-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.56, ALogP 4.57, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)CC1
InChIKey: UODWPHFDWPEGQJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 464.4, ALogP 5.55, HBA 3, HBD 0, PSA 46.09, QED 0.5
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: ROHIWLMIZZHECP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.44, ALogP 2.17, HBA 5, HBD 5, PSA 158.51, QED 0.26
Compound (SMILES): CN(CCC(=O)NC(CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2o1
InChIKey: BKAFLTJDDHLGDJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.47, ALogP 2.51, HBA 5, HBD 4, PSA 149.72, QED 0.3
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: UGKKDGNUAFUSLV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.41, ALogP 1.78, HBA 5, HBD 5, PSA 158.51, QED 0.28
Compound (SMILES): CC(CC(=O)NC(CC(=O)O)c1ccccc1)NC(=O)c1cc2cc(C(=N)N)ccc2o1
InChIKey: WUZSNWBBAUJIQE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.47, ALogP 2.56, HBA 5, HBD 5, PSA 158.51, QED 0.26
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCCC(C(=O)NC(CC(=O)O)c4ccccc4)C3)cc2c1
InChIKey: ARJGAKPTQGJLGF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.51, ALogP 2.9, HBA 5, HBD 4, PSA 149.72, QED 0.31
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCC[C@@H]3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: XYCWCOIUUFRLCR-QRWMCTBCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.48, ALogP 2.65, HBA 5, HBD 4, PSA 149.72, QED 0.32
Compound (SMILES): CS(=O)(=O)CC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: HBGPOSRFPZSZCT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.55, ALogP 2.98, HBA 6, HBD 3, PSA 125.46, QED 0.42
Compound (SMILES): CSCC[C@@H](C(=O)O)N(C)C(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1
InChIKey: ILZGCCGDBRWMQI-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.58, ALogP 4.64, HBA 5, HBD 2, PSA 82.53, QED 0.47
Compound (SMILES): CC(CC(=O)NC(CC(=O)O)c1ccccc1)NC(=O)c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: FUHXURXGBRRSPW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.48, ALogP 2.29, HBA 4, HBD 6, PSA 161.16, QED 0.22
Compound (SMILES): COCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: OZYYAELFXWKIHS-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.47, ALogP 3.55, HBA 5, HBD 2, PSA 97.75, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIKey: KNNAGOQTQYHCEW-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.56, ALogP 4.27, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): CCCCS(=O)(=O)NC(CNC(=O)CCNC(=O)c1cc2ccc(C(=N)N)cc2[nH]1)C(=O)O
InChIKey: CKEMGCGJARYQFQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.55, ALogP -0.14, HBA 6, HBD 7, PSA 207.33, QED 0.15
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: NQCBJVHBEATSBK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 508.85, ALogP 5.66, HBA 3, HBD 0, PSA 46.09, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)c2ccccn2)cc1-c1ccccc1)C(=O)O
InChIKey: PGFKHGGLFYDGJT-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.53, ALogP 3.94, HBA 5, HBD 3, PSA 108.39, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)NC(CNC(=O)CCNC(=O)c1[nH]nc2cc(C(=N)N)ccc12)C(=O)O
InChIKey: ULMWVACPLANFSN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.54, ALogP -0.74, HBA 7, HBD 7, PSA 220.22, QED 0.14
Compound (SMILES): CCCCS(=O)(=O)NC(CNC(=O)CCNC(=O)c1c[nH]c2cc(C(=N)N)ccc12)C(=O)O
InChIKey: ALDNYPOFXBNJLU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.55, ALogP -0.14, HBA 6, HBD 7, PSA 207.33, QED 0.15
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(I)cnc32)CC1
InChIKey: MPTURSPBHFWZFL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 555.85, ALogP 5.5, HBA 3, HBD 0, PSA 46.09, QED 0.39
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: IEUNLBRSIAWQKT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.43, ALogP 1.51, HBA 4, HBD 6, PSA 161.16, QED 0.25
Compound (SMILES): CN(CC(=O)NC(CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: KNGNIQMKNHIJQW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.46, ALogP 1.86, HBA 4, HBD 5, PSA 152.37, QED 0.28
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: AEOGWYUSXMELHH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.46, ALogP 1.9, HBA 4, HBD 6, PSA 161.16, QED 0.23
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NC(CC(=O)NC(CC(=O)O)c3ccccc3)C(F)(F)F)cc2c1
InChIKey: RQNSBAFXUJFUFE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.45, ALogP 2.83, HBA 4, HBD 6, PSA 161.16, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: YYOOENQDIGKYBJ-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.55, ALogP 4.3, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)c2ccncc2)cc1-c1ccccc1)C(=O)O
InChIKey: IVDLTLWVYPLELJ-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.53, ALogP 3.94, HBA 5, HBD 3, PSA 108.39, QED 0.46
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CO
InChIKey: SSNYHSYWZXMKQW-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 268.32, ALogP 2.71, HBA 4, HBD 1, PSA 46.76, QED 0.79
Compound (SMILES): Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1CC#N
InChIKey: UAVXOYOVPGTUTA-BJMVGYQFSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.37, ALogP 3.96, HBA 3, HBD 0, PSA 41.09, QED 0.73
Compound (SMILES): N=C(N)c1ccc2c(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)[nH]nc2c1
InChIKey: ROANEGYEVWCHLX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.45, ALogP 1.3, HBA 5, HBD 6, PSA 174.05, QED 0.22
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)Nc3cccc(C(=O)NC(CC(=O)O)c4ccccc4)c3)cc2c1
InChIKey: RVWSCZNGPOUASU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.5, ALogP 3.65, HBA 4, HBD 6, PSA 161.16, QED 0.17
Compound (SMILES): N=C(N)c1ccc2c(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)c[nH]c2c1
InChIKey: DXRDFXOBIOSFHT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.46, ALogP 1.9, HBA 4, HBD 6, PSA 161.16, QED 0.23
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1cc2cc(C(=N)N)ccc2o1)C(=O)O
InChIKey: KCZDQEZSAWQHPZ-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 481.53, ALogP 0.13, HBA 7, HBD 6, PSA 204.68, QED 0.17
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3cc(F)cc(F)c3)cc2c1
InChIKey: DEGSDJIFZLDNIE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.42, ALogP 2.45, HBA 5, HBD 5, PSA 158.51, QED 0.24
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)[nH]c2c1
InChIKey: SKZORLLSDSRGPB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.46, ALogP 1.9, HBA 4, HBD 6, PSA 161.16, QED 0.23
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC[C@H](N)C(=O)O)cc2c1
InChIKey: GSXMSJLWHWFBNR-JTQLQIEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.36, ALogP -0.64, HBA 6, HBD 6, PSA 184.53, QED 0.27
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3cccnc3)cc2c1
InChIKey: CSFMVHUTGVHWNR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.43, ALogP 1.56, HBA 6, HBD 5, PSA 171.4, QED 0.26
Compound (SMILES): C#CC(CC(=O)O)NC(=O)CCNC(=O)c1cc2cc(C(=N)N)ccc2o1
InChIKey: ISXGAYYNCUNEFH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.37, ALogP 0.43, HBA 5, HBD 5, PSA 158.51, QED 0.26
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCNC(=O)c2cc3cc(C(=N)N)ccc3o2)cc1OC
InChIKey: UPXTXJXYROSJCC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.49, ALogP 2.19, HBA 7, HBD 5, PSA 176.97, QED 0.2
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c3cc4cc(C(=N)N)ccc4o3)C(=O)O)cccc12
InChIKey: YWYVDMBBVYVCTP-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 20 uM ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 594.65, ALogP 1.6, HBA 8, HBD 6, PSA 207.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccc(F)c(F)c3)cc2c1
InChIKey: BFJJEUZCSKYLAS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.42, ALogP 2.45, HBA 5, HBD 5, PSA 158.51, QED 0.24
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3Cc4ccccc4CC3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: JGHDTJHHRBLCCP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 510.55, ALogP 3.62, HBA 5, HBD 4, PSA 149.72, QED 0.22