lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of MOF (unknown origin)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
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), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGluR8 receptor expressed HEK293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 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: 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 > 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: 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 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: 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 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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human NCI-H460 cells mediated pheophorbide A efflux for 2 to 20 hr by fluorescence plate reader analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
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: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2B NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
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)[C@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR2 in rat
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
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: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ66
Assay: Agonistic activity against phospholipase C (PLC) was determined in adult rat hippocampal slices
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]alpha-methylhistamine from human recombinant histamine H3 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: 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 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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 alpha2C-adrenoceptor (unknown origin) expressed in CHO-alpha2C-PKAcatEGFP cells assessed as increase in intracellular calcium level measured after 15 mins incubation by Micro automated microscopy
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
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: 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 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-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 = 31622.78 nM (pChEMBL 4.5)
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: 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 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: 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 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-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 > 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: 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 = 7799.9 nM (pChEMBL 5.110000133514404)
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: 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 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: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
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: Chromaffin granule amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P54219
Assay: Substrate uptake and inhibition of the chromaffin granule amine transporter (VAT1, VMAT1, SLC18A1) as assessed by uptake of a fluorescent substrate (FFN206) in HEK-293 JumpIN-SLC18A1 cells (PubChem AID: 1794818)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
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)[C@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR2 in human
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
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: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  14700 nM (pChEMBL 4.833000183105469)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
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), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 1
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: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Tiotidine from human recombinant histamine H2 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: 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 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 enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at alpha1A-adrenoceptor (unknown origin) expressed in HEK293T cells assessed as fluorescence intensity measured after 30 mins by IP-one homogeneous time-resolved fluorescence assay
Measurement: EC50 = 13.03 nM (pChEMBL 7.880000114440918)
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: 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 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
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 mGlu6 receptor expressed in HEK293 cells assessed as IP1 accumulation by IP-One functional assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
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: 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 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: 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 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: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1.1 nM (pChEMBL 8.960000038146973)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Substrate uptake and inhibition of the Vesicular Amine Transporter 2 (VMAT2, SLC18A2) as assessed by uptake of a fluorescent substrate (FFN206) in HEK-293 JumpIN-SLC18A2 cells (PubChem AID: 1794817)
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
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: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
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)[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: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR transfected in African green monkey CV1 cells assessed as inhibition of SR12813-induced transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
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), Homo sapiens
UniProt: P41594
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 5
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human recombinant histamine H1 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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity towards alpha-2D adrenergic receptor
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
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: 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 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells assessed as IP1 accumulation by IP-One functional assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
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: 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 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: 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 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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 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 = 5000 nM (pChEMBL 5.300000190734863)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: 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 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin)
Measurement: Ki = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
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), Homo sapiens
UniProt: Q14416
Assay: Compound was tested for the inhibition of metabotropic glutamate receptor 2 (mGluR2).
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta 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: 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 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: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
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), Rattus norvegicus
UniProt: P22909
Assay: in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
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 expressed in HEK293 cells assessed as induction of inositol phosphate production by HTRF assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
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: 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 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: 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 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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A 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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
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: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: 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 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of Alpha-glucosidase (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 6
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant dopamine transporter 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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: 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 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
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 expressed in HEK293 cells assessed as induction of inositol phosphate production by HTRF assay
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
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: 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 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: 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 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: 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 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
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: Concentration for half maximal activation of metabotropic glutamate mGluR1a in rat
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
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: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH233930 from human recombinant dopamine D5 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: 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 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 SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Inhibition of Escherichia coli SHV1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGluR8 expressed in HEK293 cells assessed as induction of inositol phosphate production by HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R 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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A 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: 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: 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 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42